Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T16117 | Target Info | |||
| Target Name | Nitric-oxide synthase brain (NOS1) | ||||
| Synonyms | Peptidyl-cysteine S-nitrosylase NOS1; Nitric oxide synthase, brain; Neuronal NOS; NOS, type I; NOS type I; NNOS; NC-NOS; N-NOS; BNOS | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | NOS1 | ||||
| Biochemical Class | Paired donor oxygen oxidoreductase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Arginine | Ligand Info | |||||
| Structure Description | Structure of human nNOS heme domain with L-Arg bound | PDB:4D1N | ||||
| Method | X-ray diffraction | Resolution | 2.03 Å | Mutation | Yes | [1] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPSQHARRPE351 DVATKDQLFP 361 LAKEFIDQYY371 SSIKRFGSKA381 HMERLEEVNK391 EIDTTSTYQL401 KDTELIYGAK 411 HAWRNASRCV421 GRIQWSKLQV431 FDARDCTTAH441 GMFNYICNHV451 KYATNKGNLR 461 SAITIFPQRT471 DGKHDFRVWN481 SQLIRYAGYK491 QPDGSTLGDP501 ANVQFTEICI 511 QQGWKPPRGR521 FDVLPLLLQA531 NGNDPELFQI541 PPELVLEVPI551 RHPKFEWFKD 561 LGLKWYGLPA571 VSNMLLEIGG581 LEFSACPFSG591 WYMGTEIGVR601 DYCDNSRYNI 611 LEEVAKKMNL621 DMRKTSSLWK631 DQALVEINIA641 VLYSFQSDKV651 TIVDHHSATE 661 SFIKHMENEY671 RCRGGCPADW681 VWIVPPMSGS691 ITPVFHQEML701 NYRLTPSFEY 711 QPDPWNTHVW721
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| Ligand Name: BH4 | Ligand Info | |||||
| Structure Description | Structure of the human nitric oxide synthase R354A/G357D mutant heme domain in complex with N-(1-(2-(Ethyl(methyl)amino)ethyl)-1,2,3,4-tetrahydroquino-lin-6-yl)thiophene-2-carboximidamide | PDB:6CIC | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | Yes | [2] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPSQHARRPE351 DVATKDQLFP 361 LAKEFIDQYY371 SSIKRFGSKA381 HMERLEEVNK391 EIDTTSTYQL401 KDTELIYGAK 411 HAWRNASRCV421 GRIQWSKLQV431 FDARDCTTAH441 GMFNYICNHV451 KYATNKGNLR 461 SAITIFPQRT471 DGKHDFRVWN481 SQLIRYAGYK491 QPDGSTLGDP501 ANVQFTEICI 511 QQGWKPPRGR521 FDVLPLLLQA531 NGNDPELFQI541 PPELVLEVPI551 RHPKFEWFKD 561 LGLKWYGLPA571 VSNMLLEIGG581 LEFSACPFSG591 WYMGTEIGVR601 DYCDNSRYNI 611 LEEVAKKMNL621 DMRKTSSLWK631 DQALVEINIA641 VLYSFQSDKV651 TIVDHHSATE 661 SFIKHMENEY671 RCRGGCPADW681 VWIVPPMSGS691 ITPVFHQEML701 NYRLTPSFEY 711 QPDPWNTHVW721 K
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 4-Methyl-6-{3-[(methylamino)methyl]phenyl}pyridin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 4-methyl-6-(3-((methylamino)methyl)phenyl)pyridin-2-amine | PDB:7TS6 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [3] |
| PDB Sequence |
FLKVKNWETE
314 VVLTDTLHLK324 STLETGCTEY334 ICMGSIMHPS344 QHARRPEDVA354 TKDQLFPLAK 364 EFIDQYYSSI374 KRFGSKAHME384 RLEEVNKEID394 TTSTYQLKDT404 ELIYGAKHAW 414 RNASRCVGRI424 QWSKLQVFDA434 RDCTTAHGMF444 NYICNHVKYA454 TNKGNLRSAI 464 TIFPQRTDGK474 HDFRVWNSQL484 IRYAGYKQPD494 GSTLGDPANV504 QFTEICIQQG 514 WKPPRGRFDV524 LPLLLQANGN534 DPELFQIPPE544 LVLEVPIRHP554 KFEWFKDLGL 564 KWYGLPAVSN574 MLLEIGGLEF584 SACPFSGWYM594 GTEIGVRDYC604 DNSRYNILEE 614 VAKKMNLDMR624 KTSSLWKDQA634 LVEINIAVLY644 SFQSDKVTIV654 DHHSATESFI 664 KHMENEYRCR674 GGCPADWVWI684 VPPMSGSITP694 VFHQEMLNYR704 LTPSFEYQPD 714 PWNTHVWK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KMI or .KMI2 or .KMI3 or :3KMI;style chemicals stick;color identity;select .A:483 or .A:570 or .A:572 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:683; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 6-[4-(Dimethylamino)butyl]-4-methylpyridin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(4-(dimethylamino)butyl)-4-methylpyridin-2-amine | PDB:7US8 | ||||
| Method | X-ray diffraction | Resolution | 1.82 Å | Mutation | Yes | [3] |
| PDB Sequence |
FLKVKNWETE
314 VVLTDTLHLK324 STLETGCTEY334 ICMGSIMHPS344 QHARRPEDVA354 TKDQLFPLAK 364 EFIDQYYSSI374 KRFGSKAHME384 RLEEVNKEID394 TTSTYQLKDT404 ELIYGAKHAW 414 RNASRCVGRI424 QWSKLQVFDA434 RDCTTAHGMF444 NYICNHVKYA454 TNKGNLRSAI 464 TIFPQRTDGK474 HDFRVWNSQL484 IRYAGYKQPD494 GSTLGDPANV504 QFTEICIQQG 514 WKPPRGRFDV524 LPLLLQANGN534 DPELFQIPPE544 LVLEVPIRHP554 KFEWFKDLGL 564 KWYGLPAVSN574 MLLEIGGLEF584 SACPFSGWYM594 GTEIGVRDYC604 DNSRYNILEE 614 VAKKMNLDMR624 KTSSLWKDQA634 LVEINIAVLY644 SFQSDKVTIV654 DHHSATESFI 664 KHMENEYRCR674 GGCPADWVWI684 VPPMSGSITP694 VFHQEMLNYR704 LTPSFEYQPD 714 PWNTHVWK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .O6I or .O6I2 or .O6I3 or :3O6I;style chemicals stick;color identity;select .A:483 or .A:570 or .A:572 or .A:574 or .A:575 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:711; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 4-Methyl-6-[3-(methylamino)prop-1-yn-1-yl]pyridin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 4-methyl-6-(3-(methylamino)prop-1-yn-1-yl)pyridin-2-amine | PDB:7TS5 | ||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | Yes | [3] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPSQHARRPE351 DVATKDQLFP 361 LAKEFIDQYY371 SSIKRFGSKA381 HMERLEEVNK391 EIDTTSTYQL401 KDTELIYGAK 411 HAWRNASRCV421 GRIQWSKLQV431 FDARDCTTAH441 GMFNYICNHV451 KYATNKGNLR 461 SAITIFPQRT471 DGKHDFRVWN481 SQLIRYAGYK491 QPDGSTLGDP501 ANVQFTEICI 511 QQGWKPPRGR521 FDVLPLLLQA531 NGNDPELFQI541 PPELVLEVPI551 RHPKFEWFKD 561 LGLKWYGLPA571 VSNMLLEIGG581 LEFSACPFSG591 WYMGTEIGVR601 DYCDNSRYNI 611 LEEVAKKMNL621 DMRKTSSLWK631 DQALVEINIA641 VLYSFQSDKV651 TIVDHHSATE 661 SFIKHMENEY671 RCRGGCPADW681 VWIVPPMSGS691 ITPVFHQEML701 NYRLTPSFEY 711 QPDPWNTHVW721 K
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .K9C or .K9C2 or .K9C3 or :3K9C;style chemicals stick;color identity;select .A:483 or .A:570 or .A:572 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 6-[3-(4,4-Difluoropiperidin-1-yl)propyl]-4-methylpyridin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with (6-(3-(4,4-difluoropiperidin-1-yl)propyl)-4-methylpyridin-2-amine) | PDB:7UAM | ||||
| Method | X-ray diffraction | Resolution | 1.84 Å | Mutation | Yes | [3] |
| PDB Sequence |
FLKVKNWETE
314 VVLTDTLHLK324 STLETGCTEY334 ICMGSIMHPS344 QHARRPEDVA354 TKDQLFPLAK 364 EFIDQYYSSI374 KRFGSKAHME384 RLEEVNKEID394 TTSTYQLKDT404 ELIYGAKHAW 414 RNASRCVGRI424 QWSKLQVFDA434 RDCTTAHGMF444 NYICNHVKYA454 TNKGNLRSAI 464 TIFPQRTDGK474 HDFRVWNSQL484 IRYAGYKQPD494 GSTLGDPANV504 QFTEICIQQG 514 WKPPRGRFDV524 LPLLLQANGN534 DPELFQIPPE544 LVLEVPIRHP554 KFEWFKDLGL 564 KWYGLPAVSN574 MLLEIGGLEF584 SACPFSGWYM594 GTEIGVRDYC604 DNSRYNILEE 614 VAKKMNLDMR624 KTSSLWKDQA634 LVEINIAVLY644 SFQSDKVTIV654 DHHSATESFI 664 KHMENEYRCR674 GGCPADWVWI684 VPPMSGSITP694 VFHQEMLNYR704 LTPSFEYQPD 714 PWNTHVWK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .M5L or .M5L2 or .M5L3 or :3M5L;style chemicals stick;color identity;select .A:341 or .A:570 or .A:572 or .A:574 or .A:575 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:683 or .A:711; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-Methyl-6-[3-(4-methylpiperazin-1-yl)prop-1-yn-1-yl]pyridin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 4-methyl-6-(3-(4-methylpiperazin-1-yl)prop-1-yn-1-yl)pyridin-2-amine | PDB:7TS4 | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [3] |
| PDB Sequence |
RFLKVKNWET
313 EVVLTDTLHL323 KSTLETGCTE333 YICMGSIMHP343 SQHARRPEDV353 ATKDQLFPLA 363 KEFIDQYYSS373 IKRFGSKAHM383 ERLEEVNKEI393 DTTSTYQLKD403 TELIYGAKHA 413 WRNASRCVGR423 IQWSKLQVFD433 ARDCTTAHGM443 FNYICNHVKY453 ATNKGNLRSA 463 ITIFPQRTDG473 KHDFRVWNSQ483 LIRYAGYKQP493 DGSTLGDPAN503 VQFTEICIQQ 513 GWKPPRGRFD523 VLPLLLQANG533 NDPELFQIPP543 ELVLEVPIRH553 PKFEWFKDLG 563 LKWYGLPAVS573 NMLLEIGGLE583 FSACPFSGWY593 MGTEIGVRDY603 CDNSRYNILE 613 EVAKKMNLDM623 RKTSSLWKDQ633 ALVEINIAVL643 YSFQSDKVTI653 VDHHSATESF 663 IKHMENEYRC673 RGGCPADWVW683 IVPPMSGSIT693 PVFHQEMLNY703 RLTPSFEYQP 713 DPWNTHVWK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .K90 or .K902 or .K903 or :3K90;style chemicals stick;color identity;select .A:483 or .A:570 or .A:572 or .A:574 or .A:575 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:711; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 4-Methyl-6-[3-(methylamino)propyl]pyridin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 4-methyl-6-(3-(methylamino)propyl)pyridin-2-amine | PDB:7TS7 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [3] |
| PDB Sequence |
PRFLKVKNWE
312 TEVVLTDTLH322 LKSTLETGCT332 EYICMGSIMH342 PSQHARRPED352 VATKDQLFPL 362 AKEFIDQYYS372 SIKRFGSKAH382 MERLEEVNKE392 IDTTSTYQLK402 DTELIYGAKH 412 AWRNASRCVG422 RIQWSKLQVF432 DARDCTTAHG442 MFNYICNHVK452 YATNKGNLRS 462 AITIFPQRTD472 GKHDFRVWNS482 QLIRYAGYKQ492 PDGSTLGDPA502 NVQFTEICIQ 512 QGWKPPRGRF522 DVLPLLLQAN532 GNDPELFQIP542 PELVLEVPIR552 HPKFEWFKDL 562 GLKWYGLPAV572 SNMLLEIGGL582 EFSACPFSGW592 YMGTEIGVRD602 YCDNSRYNIL 612 EEVAKKMNLD622 MRKTSSLWKD632 QALVEINIAV642 LYSFQSDKVT652 IVDHHSATES 662 FIKHMENEYR672 CRGGCPADWV682 WIVPPMSGSI692 TPVFHQEMLN702 YRLTPSFEYQ 712 PDPWNTHVWK722
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KKU or .KKU2 or .KKU3 or :3KKU;style chemicals stick;color identity;select .A:483 or .A:570 or .A:572 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 6-[4-(Dimethylamino)but-1-yn-1-yl]-4-methylpyridin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(4-(dimethylamino)but-1-yn-1-yl)-4-methylpyridin-2-amine | PDB:7US7 | ||||
| Method | X-ray diffraction | Resolution | 1.93 Å | Mutation | Yes | [3] |
| PDB Sequence |
FLKVKNWETE
314 VVLTDTLHLK324 STLETGCTEY334 ICMGSIMHPS344 QHARRPEDVA354 TKDQLFPLAK 364 EFIDQYYSSI374 KRFGSKAHME384 RLEEVNKEID394 TTSTYQLKDT404 ELIYGAKHAW 414 RNASRCVGRI424 QWSKLQVFDA434 RDCTTAHGMF444 NYICNHVKYA454 TNKGNLRSAI 464 TIFPQRTDGK474 HDFRVWNSQL484 IRYAGYKQPD494 GSTLGDPANV504 QFTEICIQQG 514 WKPPRGRFDV524 LPLLLQANGN534 DPELFQIPPE544 LVLEVPIRHP554 KFEWFKDLGL 564 KWYGLPAVSN574 MLLEIGGLEF584 SACPFSGWYM594 GTEIGVRDYC604 DNSRYNILEE 614 VAKKMNLDMR624 KTSSLWKDQA634 LVEINIAVLY644 SFQSDKVTIV654 DHHSATESFI 664 KHMENEYRCR674 GGCPADWVWI684 VPPMSGSITP694 VFHQEMLNYR704 LTPSFEYQPD 714 PWNTHVWK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .O5X or .O5X2 or .O5X3 or :3O5X;style chemicals stick;color identity;select .A:570 or .A:572 or .A:574 or .A:575 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:683 or .A:711; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 6-[3-(3,3-Difluoroazetidin-1-yl)propyl]-4-methylpyridin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(3-(3,3-difluoroazetidin-1-yl)propyl)-4-methylpyridin-2-amine | PDB:7TS2 | ||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | Yes | [3] |
| PDB Sequence |
PRFLKVKNWE
312 TEVVLTDTLH322 LKSTLETGCT332 EYICMGSIMH342 PSQHARRPED352 VATKDQLFPL 362 AKEFIDQYYS372 SIKRFGSKAH382 MERLEEVNKE392 IDTTSTYQLK402 DTELIYGAKH 412 AWRNASRCVG422 RIQWSKLQVF432 DARDCTTAHG442 MFNYICNHVK452 YATNKGNLRS 462 AITIFPQRTD472 GKHDFRVWNS482 QLIRYAGYKQ492 PDGSTLGDPA502 NVQFTEICIQ 512 QGWKPPRGRF522 DVLPLLLQAN532 GNDPELFQIP542 PELVLEVPIR552 HPKFEWFKDL 562 GLKWYGLPAV572 SNMLLEIGGL582 EFSACPFSGW592 YMGTEIGVRD602 YCDNSRYNIL 612 EEVAKKMNLD622 MRKTSSLWKD632 QALVEINIAV642 LYSFQSDKVT652 IVDHHSATES 662 FIKHMENEYR672 CRGGCPADWV682 WIVPPMSGSI692 TPVFHQEMLN702 YRLTPSFEYQ 712 PDPWNTHVWK722
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .K8F or .K8F2 or .K8F3 or :3K8F;style chemicals stick;color identity;select .A:483 or .A:570 or .A:572 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:683; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 6-[3-(4,4-Difluoropiperidin-1-yl)prop-1-yn-1-yl]-4-methylpyridin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(3-(4,4-difluoropiperidin-1-yl)prop-1-yn-1-yl)-4-methylpyridin-2-amine | PDB:7TS1 | ||||
| Method | X-ray diffraction | Resolution | 2.06 Å | Mutation | Yes | [3] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPSQHARRPE351 DVATKDQLFP 361 LAKEFIDQYY371 SSIKRFGSKA381 HMERLEEVNK391 EIDTTSTYQL401 KDTELIYGAK 411 HAWRNASRCV421 GRIQWSKLQV431 FDARDCTTAH441 GMFNYICNHV451 KYATNKGNLR 461 SAITIFPQRT471 DGKHDFRVWN481 SQLIRYAGYK491 QPDGSTLGDP501 ANVQFTEICI 511 QQGWKPPRGR521 FDVLPLLLQA531 NGNDPELFQI541 PPELVLEVPI551 RHPKFEWFKD 561 LGLKWYGLPA571 VSNMLLEIGG581 LEFSACPFSG591 WYMGTEIGVR601 DYCDNSRYNI 611 LEEVAKKMNL621 DMRKTSSLWK631 DQALVEINIA641 VLYSFQSDKV651 TIVDHHSATE 661 SFIKHMENEY671 RCRGGCPADW681 VWIVPPMSGS691 ITPVFHQEML701 NYRLTPSFEY 711 QPDPWNTHVW721 K
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .K8O or .K8O2 or .K8O3 or :3K8O;style chemicals stick;color identity;select .A:482 or .A:483 or .A:486 or .A:570 or .A:572 or .A:574 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:683; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 6-[3-(3,3-Difluoroazetidin-1-yl)prop-1-yn-1-yl]-4-methylpyridin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(3-(3,3-difluoroazetidin-1-yl)prop-1-yn-1-yl)-4-methylpyridin-2-amine | PDB:7TS3 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [3] |
| PDB Sequence |
PRFLKVKNWE
312 TEVVLTDTLH322 LKSTLETGCT332 EYICMGSIMH342 PSQHARRPED352 VATKDQLFPL 362 AKEFIDQYYS372 SIKRFGSKAH382 MERLEEVNKE392 IDTTSTYQLK402 DTELIYGAKH 412 AWRNASRCVG422 RIQWSKLQVF432 DARDCTTAHG442 MFNYICNHVK452 YATNKGNLRS 462 AITIFPQRTD472 GKHDFRVWNS482 QLIRYAGYKQ492 PDGSTLGDPA502 NVQFTEICIQ 512 QGWKPPRGRF522 DVLPLLLQAN532 GNDPELFQIP542 PELVLEVPIR552 HPKFEWFKDL 562 GLKWYGLPAV572 SNMLLEIGGL582 EFSACPFSGW592 YMGTEIGVRD602 YCDNSRYNIL 612 EEVAKKMNLD622 MRKTSSLWKD632 QALVEINIAV642 LYSFQSDKVT652 IVDHHSATES 662 FIKHMENEYR672 CRGGCPADWV682 WIVPPMSGSI692 TPVFHQEMLN702 YRLTPSFEYQ 712 PDPWNTHVWK722
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .K7U or .K7U2 or .K7U3 or :3K7U;style chemicals stick;color identity;select .A:483 or .A:570 or .A:572 or .A:575 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:683 or .A:711; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 6-[3-(Dimethylamino)propyl]-4-methylpyridin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 4-chloro-6-((5-(2-(dimethylamino)ethyl)-2,3-difluorophenyl)ethynyl)pyridin-2-amine | PDB:7TS8 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [3] |
| PDB Sequence |
RFLKVKNWET
313 EVVLTDTLHL323 KSTLETGCTE333 YICMGSIMHP343 SPEDVATKDQ358 LFPLAKEFID 368 QYYSSIKRFG378 SKAHMERLEE388 VNKEIDTTST398 YQLKDTELIY408 GAKHAWRNAS 418 RCVGRIQWSK428 LQVFDARDCT438 TAHGMFNYIC448 NHVKYATNKG458 NLRSAITIFP 468 QRTDGKHDFR478 VWNSQLIRYA488 GYKQPDGSTL498 GDPANVQFTE508 ICIQQGWKPP 518 RGRFDVLPLL528 LQANGNDPEL538 FQIPPELVLE548 VPIRHPKFEW558 FKDLGLKWYG 568 LPAVSNMLLE578 IGGLEFSACP588 FSGWYMGTEI598 GVRDYCDNSR608 YNILEEVAKK 618 MNLDMRKTSS628 LWKDQALVEI638 NIAVLYSFQS648 DKVTIVDHHS658 ATESFIKHME 668 NEYRCRGGCP678 ADWVWIVPPM688 SGSITPVFHQ698 EMLNYRLTPS708 FEYQPDPWNT 718 HVWK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KL0 or .KL02 or .KL03 or :3KL0;style chemicals stick;color identity;select .A:483 or .A:570 or .A:571 or .A:572 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-[({2-[2-(1h-Imidazol-1-Yl)pyrimidin-4-Yl]ethyl}amino)methyl]benzonitrile | Ligand Info | |||||
| Structure Description | Structure of human nNOS R354A G357D mutant heme domain in complex with 3-(((2-((2-(1H-IMIDAZOL-1-YL)PYRIMIDIN-4-YL)ETHYL)AMINO)METHYL) BENZONITRILE | PDB:4UCH | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [4] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPDVATKDQL359 FPLAKEFIDQ 369 YYSSIKRFGS379 KAHMERLEEV389 NKEIDTTSTY399 QLKDTELIYG409 AKHAWRNASR 419 CVGRIQWSKL429 QVFDARDCTT439 AHGMFNYICN449 HVKYATNKGN459 LRSAITIFPQ 469 RTDGKHDFRV479 WNSQLIRYAG489 YKQPDGSTLG499 DPANVQFTEI509 CIQQGWKPPR 519 GRFDVLPLLL529 QANGNDPELF539 QIPPELVLEV549 PIRHPKFEWF559 KDLGLKWYGL 569 PAVSNMLLEI579 GGLEFSACPF589 SGWYMGTEIG599 VRDYCDNSRY609 NILEEVAKKM 619 NLDMRKTSSL629 WKDQALVEIN639 IAVLYSFQSD649 KVTIVDHHSA659 TESFIKHMEN 669 EYRCRGGCPA679 DWVWIVPPMS689 GSITPVFHQE699 MLNYRLTPSF709 EYQPDPWNTH 719 VWKG
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OLW or .OLW2 or .OLW3 or :3OLW;style chemicals stick;color identity;select .A:341 or .A:342 or .A:420 or .A:483 or .A:570 or .A:571 or .A:572 or .A:589 or .A:590 or .A:591 or .A:593 or .A:597 or .A:683 or .A:711; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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||||||
| Ligand Name: N-(1-{2-[ethyl(methyl)amino]ethyl}-1,2,3,4-tetrahydroquinolin-6-yl)thiophene-2-carboximidamide | Ligand Info | |||||
| Structure Description | Structure of the human nitric oxide synthase R354A/G357D mutant heme domain in complex with N-(1-(2-(Ethyl(methyl)amino)ethyl)-1,2,3,4-tetrahydroquino-lin-6-yl)thiophene-2-carboximidamide | PDB:6CIC | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | Yes | [2] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPSQHARRPE351 DVATKDQLFP 361 LAKEFIDQYY371 SSIKRFGSKA381 HMERLEEVNK391 EIDTTSTYQL401 KDTELIYGAK 411 HAWRNASRCV421 GRIQWSKLQV431 FDARDCTTAH441 GMFNYICNHV451 KYATNKGNLR 461 SAITIFPQRT471 DGKHDFRVWN481 SQLIRYAGYK491 QPDGSTLGDP501 ANVQFTEICI 511 QQGWKPPRGR521 FDVLPLLLQA531 NGNDPELFQI541 PPELVLEVPI551 RHPKFEWFKD 561 LGLKWYGLPA571 VSNMLLEIGG581 LEFSACPFSG591 WYMGTEIGVR601 DYCDNSRYNI 611 LEEVAKKMNL621 DMRKTSSLWK631 DQALVEINIA641 VLYSFQSDKV651 TIVDHHSATE 661 SFIKHMENEY671 RCRGGCPADW681 VWIVPPMSGS691 ITPVFHQEML701 NYRLTPSFEY 711 QPDPWNTHVW721 K
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7R2 or .7R22 or .7R23 or :37R2;style chemicals stick;color identity;select .A:483 or .A:486 or .A:570 or .A:571 or .A:572 or .A:575 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:608 or .A:683 or .A:711; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[1-(piperidin-4-yl)-1H-indol-5-yl]thiophene-2-carboximidamide | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with N-(1-(Piperidin-4-yl)indolin-5-yl)thiophene-2-carboximidamide | PDB:6CID | ||||
| Method | X-ray diffraction | Resolution | 1.75 Å | Mutation | Yes | [2] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPSQHARRPE351 DVATKDQLFP 361 LAKEFIDQYY371 SSIKRFGSKA381 HMERLEEVNK391 EIDTTSTYQL401 KDTELIYGAK 411 HAWRNASRCV421 GRIQWSKLQV431 FDARDCTTAH441 GMFNYICNHV451 KYATNKGNLR 461 SAITIFPQRT471 DGKHDFRVWN481 SQLIRYAGYK491 QPDGSTLGDP501 ANVQFTEICI 511 QQGWKPPRGR521 FDVLPLLLQA531 NGNDPELFQI541 PPELVLEVPI551 RHPKFEWFKD 561 LGLKWYGLPA571 VSNMLLEIGG581 LEFSACPFSG591 WYMGTEIGVR601 DYCDNSRYNI 611 LEEVAKKMNL621 DMRKTSSLWK631 DQALVEINIA641 VLYSFQSDKV651 TIVDHHSATE 661 SFIKHMENEY671 RCRGGCPADW681 VWIVPPMSGS691 ITPVFHQEML701 NYRLTPSFEY 711 QPDPWNTHVW721 K
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .F2J or .F2J2 or .F2J3 or :3F2J;style chemicals stick;color identity;select .A:483 or .A:570 or .A:571 or .A:572 or .A:574 or .A:575 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:683 or .A:711; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 7-[3-(Aminomethyl)-4-propoxyphenyl]-4-methylquinolin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 7-(3-(Aminomethyl)-4-propoxyphenyl)-4-methylquinolin-2-amine | PDB:6PNG | ||||
| Method | X-ray diffraction | Resolution | 1.77 Å | Mutation | Yes | [5] |
| PDB Sequence |
PRFLKVKNWE
312 TEVVLTDTLH322 LKSTLETGCT332 EYICMGSIMH342 PDVATKDQLF360 PLAKEFIDQY 370 YSSIKRFGSK380 AHMERLEEVN390 KEIDTTSTYQ400 LKDTELIYGA410 KHAWRNASRC 420 VGRIQWSKLQ430 VFDARDCTTA440 HGMFNYICNH450 VKYATNKGNL460 RSAITIFPQR 470 TDGKHDFRVW480 NSQLIRYAGY490 KQPDGSTLGD500 PANVQFTEIC510 IQQGWKPPRG 520 RFDVLPLLLQ530 ANGNDPELFQ540 IPPELVLEVP550 IRHPKFEWFK560 DLGLKWYGLP 570 AVSNMLLEIG580 GLEFSACPFS590 GWYMGTEIGV600 RDYCDNSRYN610 ILEEVAKKMN 620 LDMRKTSSLW630 KDQALVEINI640 AVLYSFQSDK650 VTIVDHHSAT660 ESFIKHMENE 670 YRCRGGCPAD680 WVWIVPPMSG690 SITPVFHQEM700 LNYRLTPSFE710 YQPDPWNTHV 720 WK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OSG or .OSG2 or .OSG3 or :3OSG;style chemicals stick;color identity;select .A:311 or .A:341 or .A:570 or .A:572 or .A:574 or .A:575 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:681 or .A:683 or .A:696 or .A:697 or .A:698 or .A:711; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-[2-(3-fluoro-5-{2-[(2R)-pyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with (R)-6-(3-fluoro-5-(2-(pyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine | PDB:6NG4 | ||||
| Method | X-ray diffraction | Resolution | 1.78 Å | Mutation | Yes | [6] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPEDVATKDQ358 LFPLAKEFID 368 QYYSSIKRFG378 SKAHMERLEE388 VNKEIDTTST398 YQLKDTELIY408 GAKHAWRNAS 418 RCVGRIQWSK428 LQVFDARDCT438 TAHGMFNYIC448 NHVKYATNKG458 NLRSAITIFP 468 QRTDGKHDFR478 VWNSQLIRYA488 GYKQPDGSTL498 GDPANVQFTE508 ICIQQGWKPP 518 RGRFDVLPLL528 LQANGNDPEL538 FQIPPELVLE548 VPIRHPKFEW558 FKDLGLKWYG 568 LPAVSNMLLE578 IGGLEFSACP588 FSGWYMGTEI598 GVRDYCDNSR608 YNILEEVAKK 618 MNLDMRKTSS628 LWKDQALVEI638 NIAVLYSFQS648 DKVTIVDHHS658 ATESFIKHME 668 NEYRCRGGCP678 ADWVWIVPPM688 SGSITPVFHQ698 EMLNYRLTPS708 FEYQPDPWNT 718 HVWK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KMA or .KMA2 or .KMA3 or :3KMA;style chemicals stick;color identity;select .A:341 or .A:483 or .A:485 or .A:486 or .A:567 or .A:570 or .A:571 or .A:572 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:683; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-(2-{5-[3-(Dimethylamino)propyl]-2,3,4-trifluorophenyl}ethyl)-4-methylpyridin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(5-(3-(dimethylamino)propyl)-2,3,4-trifluorophenethyl)-4-methylpyridin-2-amine | PDB:6NGD | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [6] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPRPEDVATK356 DQLFPLAKEF 366 IDQYYSSIKR376 FGSKAHMERL386 EEVNKEIDTT396 STYQLKDTEL406 IYGAKHAWRN 416 ASRCVGRIQW426 SKLQVFDARD436 CTTAHGMFNY446 ICNHVKYATN456 KGNLRSAITI 466 FPQRTDGKHD476 FRVWNSQLIR486 YAGYKQPDGS496 TLGDPANVQF506 TEICIQQGWK 516 PPRGRFDVLP526 LLLQANGNDP536 ELFQIPPELV546 LEVPIRHPKF556 EWFKDLGLKW 566 YGLPAVSNML576 LEIGGLEFSA586 CPFSGWYMGT596 EIGVRDYCDN606 SRYNILEEVA 616 KKMNLDMRKT626 SSLWKDQALV636 EINIAVLYSF646 QSDKVTIVDH656 HSATESFIKH 666 MENEYRCRGG676 CPADWVWIVP686 PMSGSITPVF696 HQEMLNYRLT706 PSFEYQPDPW 716 NTHVWK
|
|||||
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KMS or .KMS2 or .KMS3 or :3KMS;style chemicals stick;color identity;select .A:341 or .A:483 or .A:486 or .A:566 or .A:567 or .A:570 or .A:571 or .A:572 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:602 or .A:608 or .A:683; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-[2-(2,3-difluoro-5-{2-[(3S)-4-methylmorpholin-3-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with (S)-6-(2,3-difluoro-5-(2-(4-methylmorpholin-3-yl)ethyl)phenethyl)-4-methylpyridin-2-amine | PDB:6NGI | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [6] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPRPEDVATK356 DQLFPLAKEF 366 IDQYYSSIKR376 FGSKAHMERL386 EEVNKEIDTT396 STYQLKDTEL406 IYGAKHAWRN 416 ASRCVGRIQW426 SKLQVFDARD436 CTTAHGMFNY446 ICNHVKYATN456 KGNLRSAITI 466 FPQRTDGKHD476 FRVWNSQLIR486 YAGYKQPDGS496 TLGDPANVQF506 TEICIQQGWK 516 PPRGRFDVLP526 LLLQANGNDP536 ELFQIPPELV546 LEVPIRHPKF556 EWFKDLGLKW 566 YGLPAVSNML576 LEIGGLEFSA586 CPFSGWYMGT596 EIGVRDYCDN606 SRYNILEEVA 616 KKMNLDMRKT626 SSLWKDQALV636 EINIAVLYSF646 QSDKVTIVDH656 HSATESFIKH 666 MENEYRCRGG676 CPADWVWIVP686 PMSGSITPVF696 HQEMLNYRLT706 PSFEYQPDPW 716 NTHVWK
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KND or .KND2 or .KND3 or :3KND;style chemicals stick;color identity;select .A:341 or .A:483 or .A:485 or .A:486 or .A:567 or .A:570 or .A:571 or .A:572 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:683; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 7-({[3-(4-Methylpyridin-3-Yl)propyl]amino}methyl)quinolin-2-Amine | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase heme domain in complex with 7-(((3-(4-Methylpyridin-3-yl)propyl)amino)methyl)quinolin-2-amine | PDB:5VV0 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [7] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPDVRTKDQL359 FPLAKEFIDQ 369 YYSSIKRFGS379 KAHMERLEEV389 NKEIDTTSTY399 QLKDTELIYG409 AKHAWRNASR 419 CVGRIQWSKL429 QVFDARDCTT439 AHGMFNYICN449 HVKYATNKGN459 LRSAITIFPQ 469 RTDGKHDFRV479 WNSQLIRYAG489 YKQPDGSTLG499 DPANVQFTEI509 CIQQGWKPPR 519 GRFDVLPLLL529 QANGNDPELF539 QIPPELVLEV549 PIRHPKFEWF559 KDLGLKWYGL 569 PAVSNMLLEI579 GGLEFSACPF589 SGWYMGTEIG599 VRDYCDNSRY609 NILEEVAKKM 619 NLDMRKTSSL629 WKDQALVEIN639 IAVLYSFQSD649 KVTIVDHHSA659 TESFIKHMEN 669 EYRCRGGCPA679 DWVWIVPPMS689 GSITPVFHQE699 MLNYRLTPSF709 EYQPDPWNTH 719 VWK
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9OM or .9OM2 or .9OM3 or :39OM;style chemicals stick;color identity;select .A:341 or .A:342 or .A:570 or .A:572 or .A:589 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:683 or .A:711; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 7-{3-(Aminomethyl)-4-[(pyridin-2-yl)methoxy]phenyl}-4-methylquinolin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 7-(3-(Aminomethyl)-4-(pyridin-2-ylmethoxy)phenyl)-4-methylquinolin-2-amine | PDB:6PO9 | ||||
| Method | X-ray diffraction | Resolution | 1.81 Å | Mutation | Yes | [5] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPRPEDVATK356 DQLFPLAKEF 366 IDQYYSSIKR376 FGSKAHMERL386 EEVNKEIDTT396 STYQLKDTEL406 IYGAKHAWRN 416 ASRCVGRIQW426 SKLQVFDARD436 CTTAHGMFNY446 ICNHVKYATN456 KGNLRSAITI 466 FPQRTDGKHD476 FRVWNSQLIR486 YAGYKQPDGS496 TLGDPANVQF506 TEICIQQGWK 516 PPRGRFDVLP526 LLLQANGNDP536 ELFQIPPELV546 LEVPIRHPKF556 EWFKDLGLKW 566 YGLPAVSNML576 LEIGGLEFSA586 CPFSGWYMGT596 EIGVRDYCDN606 SRYNILEEVA 616 KKMNLDMRKT626 SSLWKDQALV636 EINIAVLYSF646 QSDKVTIVDH656 HSATESFIKH 666 MENEYRCRGG676 CPADWVWIVP686 PMSGSITPVF696 HQEMLNYRLT706 PSFEYQPDPW 716 NTHVWK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OS7 or .OS72 or .OS73 or :3OS7;style chemicals stick;color identity;select .A:341 or .A:342 or .A:482 or .A:570 or .A:572 or .A:574 or .A:575 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:683 or .A:711; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 7-{3-(Aminomethyl)-4-[(pyridin-3-yl)methoxy]phenyl}-4-methylquinolin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 7-(3-(Aminomethyl)-4-(pyridin-3-ylmethoxy)phenyl)-4-methylquinolin-2-amine | PDB:6POA | ||||
| Method | X-ray diffraction | Resolution | 1.81 Å | Mutation | Yes | [5] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPDVATKDQL359 FPLAKEFIDQ 369 YYSSIKRFGS379 KAHMERLEEV389 NKEIDTTSTY399 QLKDTELIYG409 AKHAWRNASR 419 CVGRIQWSKL429 QVFDARDCTT439 AHGMFNYICN449 HVKYATNKGN459 LRSAITIFPQ 469 RTDGKHDFRV479 WNSQLIRYAG489 YKQPDGSTLG499 DPANVQFTEI509 CIQQGWKPPR 519 GRFDVLPLLL529 QANGNDPELF539 QIPPELVLEV549 PIRHPKFEWF559 KDLGLKWYGL 569 PAVSNMLLEI579 GGLEFSACPF589 SGWYMGTEIG599 VRDYCDNSRY609 NILEEVAKKM 619 NLDMRKTSSL629 WKDQALVEIN639 IAVLYSFQSD649 KVTIVDHHSA659 TESFIKHMEN 669 EYRCRGGCPA679 DWVWIVPPMS689 GSITPVFHQE699 MLNYRLTPSF709 EYQPDPWNTH 719 VWK
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OUS or .OUS2 or .OUS3 or :3OUS;style chemicals stick;color identity;select .A:309 or .A:311 or .A:314 or .A:341 or .A:342 or .A:570 or .A:572 or .A:574 or .A:575 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:681 or .A:683 or .A:696 or .A:697 or .A:698 or .A:711; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LYS309
4.532
TRP311
3.575
GLU314
3.760
MET341
3.697
HIS342
3.279
PRO570
3.860
VAL572
3.182
ASN574
3.281
MET575
4.205
PHE589
3.735
SER590
4.043
|
|||||
| Ligand Name: 7-[3-(Aminomethyl)-4-(cyclobutylmethoxy)phenyl]-4-methylquinolin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 7-(3-(Aminomethyl)-4-(cyclobutylmethoxy)phenyl)-4-methylquinolin-2-amine | PDB:6PO5 | ||||
| Method | X-ray diffraction | Resolution | 1.82 Å | Mutation | Yes | [5] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPSRPEDVAT355 KDQLFPLAKE 365 FIDQYYSSIK375 RFGSKAHMER385 LEEVNKEIDT395 TSTYQLKDTE405 LIYGAKHAWR 415 NASRCVGRIQ425 WSKLQVFDAR435 DCTTAHGMFN445 YICNHVKYAT455 NKGNLRSAIT 465 IFPQRTDGKH475 DFRVWNSQLI485 RYAGYKQPDG495 STLGDPANVQ505 FTEICIQQGW 515 KPPRGRFDVL525 PLLLQANGND535 PELFQIPPEL545 VLEVPIRHPK555 FEWFKDLGLK 565 WYGLPAVSNM575 LLEIGGLEFS585 ACPFSGWYMG595 TEIGVRDYCD605 NSRYNILEEV 615 AKKMNLDMRK625 TSSLWKDQAL635 VEINIAVLYS645 FQSDKVTIVD655 HHSATESFIK 665 HMENEYRCRG675 GCPADWVWIV685 PPMSGSITPV695 FHQEMLNYRL705 TPSFEYQPDP 715 WNTHVWK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OUP or .OUP2 or .OUP3 or :3OUP;style chemicals stick;color identity;select .A:341 or .A:570 or .A:572 or .A:574 or .A:575 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:683 or .A:711; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 7-{3-(Aminomethyl)-4-[(propan-2-yl)oxy]phenyl}-4-methylquinolin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 7-(3-(Aminomethyl)-4-isopropoxyphenyl)-4-methylquinolin-2-amine | PDB:6PNH | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [5] |
| PDB Sequence |
PRFLKVKNWE
312 TEVVLTDTLH322 LKSTLETGCT332 EYICMGSIMH342 PDVATKDQLF360 PLAKEFIDQY 370 YSSIKRFGSK380 AHMERLEEVN390 KEIDTTSTYQ400 LKDTELIYGA410 KHAWRNASRC 420 VGRIQWSKLQ430 VFDARDCTTA440 HGMFNYICNH450 VKYATNKGNL460 RSAITIFPQR 470 TDGKHDFRVW480 NSQLIRYAGY490 KQPDGSTLGD500 PANVQFTEIC510 IQQGWKPPRG 520 RFDVLPLLLQ530 ANGNDPELFQ540 IPPELVLEVP550 IRHPKFEWFK560 DLGLKWYGLP 570 AVSNMLLEIG580 GLEFSACPFS590 GWYMGTEIGV600 RDYCDNSRYN610 ILEEVAKKMN 620 LDMRKTSSLW630 KDQALVEINI640 AVLYSFQSDK650 VTIVDHHSAT660 ESFIKHMENE 670 YRCRGGCPAD680 WVWIVPPMSG690 SITPVFHQEM700 LNYRLTPSFE710 YQPDPWNTHV 720 WK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OSD or .OSD2 or .OSD3 or :3OSD;style chemicals stick;color identity;select .A:311 or .A:341 or .A:570 or .A:572 or .A:574 or .A:575 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:681 or .A:683 or .A:696 or .A:697 or .A:698 or .A:711; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-Methyl-6-[2-(5-{4-[(methylamino)methyl]phenyl}pyridin-3-yl)ethyl]pyridin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 4-Methyl-6-(2-(5-(4-((methylamino)methyl)phenyl)pyridin-3-yl)ethyl)pyridin-2-amine | PDB:6AV4 | ||||
| Method | X-ray diffraction | Resolution | 1.87 Å | Mutation | Yes | [8] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPPEDVATKD357 QLFPLAKEFI 367 DQYYSSIKRF377 GSKAHMERLE387 EVNKEIDTTS397 TYQLKDTELI407 YGAKHAWRNA 417 SRCVGRIQWS427 KLQVFDARDC437 TTAHGMFNYI447 CNHVKYATNK457 GNLRSAITIF 467 PQRTDGKHDF477 RVWNSQLIRY487 AGYKQPDGST497 LGDPANVQFT507 EICIQQGWKP 517 PRGRFDVLPL527 LLQANGNDPE537 LFQIPPELVL547 EVPIRHPKFE557 WFKDLGLKWY 567 GLPAVSNMLL577 EIGGLEFSAC587 PFSGWYMGTE597 IGVRDYCDNS607 RYNILEEVAK 617 KMNLDMRKTS627 SLWKDQALVE637 INIAVLYSFQ647 SDKVTIVDHH657 SATESFIKHM 667 ENEYRCRGGC677 PADWVWIVPP687 MSGSITPVFH697 QEMLNYRLTP707 SFEYQPDPWN 717 THVWK
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W80 or .W802 or .W803 or :3W80;style chemicals stick;color identity;select .A:341 or .A:483 or .A:485 or .A:486 or .A:567 or .A:570 or .A:571 or .A:572 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:602 or .A:608; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-[(2-Aminoquinolin-7-Yl)methoxy]-5-[(Methylamino)methyl]benzonitrile | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase heme domain in complex with 3-[(2-aminoquinolin-7-yl)methoxy]-5-((methylamino)methyl)benzonitrile | PDB:5UO1 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [9] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPDVATKDQL359 FPLAKEFIDQ 369 YYSSIKRFGS379 KAHMERLEEV389 NKEIDTTSTY399 QLKDTELIYG409 AKHAWRNASR 419 CVGRIQWSKL429 QVFDARDCTT439 AHGMFNYICN449 HVKYATNKGN459 LRSAITIFPQ 469 RTDGKHDFRV479 WNSQLIRYAG489 YKQPDGSTLG499 DPANVQFTEI509 CIQQGWKPPR 519 GRFDVLPLLL529 QANGNDPELF539 QIPPELVLEV549 PIRHPKFEWF559 KDLGLKWYGL 569 PAVSNMLLEI579 GGLEFSACPF589 SGWYMGTEIG599 VRDYCDNSRY609 NILEEVAKKM 619 NLDMRKTSSL629 WKDQALVEIN639 IAVLYSFQSD649 KVTIVDHHSA659 TESFIKHMEN 669 EYRCRGGCPA679 DWVWIVPPMS689 GSITPVFHQE699 MLNYRLTPSF709 EYQPDPWNTH 719 VWK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8EV or .8EV2 or .8EV3 or :38EV;style chemicals stick;color identity;select .A:341 or .A:570 or .A:572 or .A:574 or .A:575 or .A:589 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:683 or .A:711; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-{[2-(Aminomethyl)-4-(2-amino-4-methylquinolin-7-yl)phenoxy]methyl}benzonitrile | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 4-((4-(2-Amino-4-methylquinolin-7-yl)-2-(aminomethyl)phenoxy)methyl)benzonitrile | PDB:6PO8 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [5] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPSDVATKDQ358 LFPLAKEFID 368 QYYSSIKRFG378 SKAHMERLEE388 VNKEIDTTST398 YQLKDTELIY408 GAKHAWRNAS 418 RCVGRIQWSK428 LQVFDARDCT438 TAHGMFNYIC448 NHVKYATNKG458 NLRSAITIFP 468 QRTDGKHDFR478 VWNSQLIRYA488 GYKQPDGSTL498 GDPANVQFTE508 ICIQQGWKPP 518 RGRFDVLPLL528 LQANGNDPEL538 FQIPPELVLE548 VPIRHPKFEW558 FKDLGLKWYG 568 LPAVSNMLLE578 IGGLEFSACP588 FSGWYMGTEI598 GVRDYCDNSR608 YNILEEVAKK 618 MNLDMRKTSS628 LWKDQALVEI638 NIAVLYSFQS648 DKVTIVDHHS658 ATESFIKHME 668 NEYRCRGGCP678 ADWVWIVPPM688 SGSITPVFHQ698 EMLNYRLTPS708 FEYQPDPWNT 718 HVWK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OUM or .OUM2 or .OUM3 or :3OUM;style chemicals stick;color identity;select .A:341 or .A:482 or .A:483 or .A:486 or .A:570 or .A:572 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:683; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-(2-{3-[3-(Dimethylamino)propyl]-2,5-difluorophenyl}ethyl)-4-methylpyridin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(3-(3-(dimethylamino)propyl)-2,5-difluorophenethyl)-4-methylpyridin-2-amine | PDB:6NGB | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [6] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPDVATKDQL359 FPLAKEFIDQ 369 YYSSIKRFGS379 KAHMERLEEV389 NKEIDTTSTY399 QLKDTELIYG409 AKHAWRNASR 419 CVGRIQWSKL429 QVFDARDCTT439 AHGMFNYICN449 HVKYATNKGN459 LRSAITIFPQ 469 RTDGKHDFRV479 WNSQLIRYAG489 YKQPDGSTLG499 DPANVQFTEI509 CIQQGWKPPR 519 GRFDVLPLLL529 QANGNDPELF539 QIPPELVLEV549 PIRHPKFEWF559 KDLGLKWYGL 569 PAVSNMLLEI579 GGLEFSACPF589 SGWYMGTEIG599 VRDYCDNSRY609 NILEEVAKKM 619 NLDMRKTSSL629 WKDQALVEIN639 IAVLYSFQSD649 KVTIVDHHSA659 TESFIKHMEN 669 EYRCRGGCPA679 DWVWIVPPMS689 GSITPVFHQE699 MLNYRLTPSF709 EYQPDPWNTH 719 VWK
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KMJ or .KMJ2 or .KMJ3 or :3KMJ;style chemicals stick;color identity;select .A:482 or .A:483 or .A:486 or .A:570 or .A:572 or .A:574 or .A:575 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:608 or .A:683 or .A:711; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-(2-{5-Fluoro-3'-[(methylamino)methyl][1,1'-biphenyl]-3-yl}ethyl)-4-methylpyridin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase R354A/G356D mutant heme domain in complex with 6-(2-(5-Fluoro-3'-((methylamino)methyl)-[1,1'-biphenyl]-3-yl)ethyl)-4-methylpyridin-2-amine | PDB:6AV5 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [8] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPDVATKDQL359 FPLAKEFIDQ 369 YYSSIKRFGS379 KAHMERLEEV389 NKEIDTTSTY399 QLKDTELIYG409 AKHAWRNASR 419 CVGRIQWSKL429 QVFDARDCTT439 AHGMFNYICN449 HVKYATNKGN459 LRSAITIFPQ 469 RTDGKHDFRV479 WNSQLIRYAG489 YKQPDGSTLG499 DPANVQFTEI509 CIQQGWKPPR 519 GRFDVLPLLL529 QANGNDPELF539 QIPPELVLEV549 PIRHPKFEWF559 KDLGLKWYGL 569 PAVSNMLLEI579 GGLEFSACPF589 SGWYMGTEIG599 VRDYCDNSRY609 NILEEVAKKM 619 NLDMRKTSSL629 WKDQALVEIN639 IAVLYSFQSD649 KVTIVDHHSA659 TESFIKHMEN 669 EYRCRGGCPA679 DWVWIVPPMS689 GSITPVFHQE699 MLNYRLTPSF709 EYQPDPWNTH 719 VWK
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W82 or .W822 or .W823 or :3W82;style chemicals stick;color identity;select .A:341 or .A:483 or .A:485 or .A:486 or .A:567 or .A:570 or .A:571 or .A:572 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:602 or .A:608 or .A:683; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-(2-{5-[3-(Dimethylamino)propyl]-2,3-difluorophenyl}ethyl)-4-methylpyridin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(5-(3-(dimethylamino)propyl)-2,3-difluorophenethyl)-4-methylpyridin-2-amine | PDB:6NG8 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [6] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPDVATKDQL359 FPLAKEFIDQ 369 YYSSIKRFGS379 KAHMERLEEV389 NKEIDTTSTY399 QLKDTELIYG409 AKHAWRNASR 419 CVGRIQWSKL429 QVFDARDCTT439 AHGMFNYICN449 HVKYATNKGN459 LRSAITIFPQ 469 RTDGKHDFRV479 WNSQLIRYAG489 YKQPDGSTLG499 DPANVQFTEI509 CIQQGWKPPR 519 GRFDVLPLLL529 QANGNDPELF539 QIPPELVLEV549 PIRHPKFEWF559 KDLGLKWYGL 569 PAVSNMLLEI579 GGLEFSACPF589 SGWYMGTEIG599 VRDYCDNSRY609 NILEEVAKKM 619 NLDMRKTSSL629 WKDQALVEIN639 IAVLYSFQSD649 KVTIVDHHSA659 TESFIKHMEN 669 EYRCRGGCPA679 DWVWIVPPMS689 GSITPVFHQE699 MLNYRLTPSF709 EYQPDPWNTH 719 VWK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KL1 or .KL12 or .KL13 or :3KL1;style chemicals stick;color identity;select .A:341 or .A:483 or .A:485 or .A:486 or .A:567 or .A:570 or .A:571 or .A:572 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:683; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-Methyl-6-(2-{3-[3-(methylamino)propyl]phenyl}ethyl)pyridin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 4-Methyl-6-(3-(3-(methylamino)propyl)phenethyl)pyridin-2-amine | PDB:6AUY | ||||
| Method | X-ray diffraction | Resolution | 1.92 Å | Mutation | Yes | [8] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPPEDVATKD357 QLFPLAKEFI 367 DQYYSSIKRF377 GSKAHMERLE387 EVNKEIDTTS397 TYQLKDTELI407 YGAKHAWRNA 417 SRCVGRIQWS427 KLQVFDARDC437 TTAHGMFNYI447 CNHVKYATNK457 GNLRSAITIF 467 PQRTDGKHDF477 RVWNSQLIRY487 AGYKQPDGST497 LGDPANVQFT507 EICIQQGWKP 517 PRGRFDVLPL527 LLQANGNDPE537 LFQIPPELVL547 EVPIRHPKFE557 WFKDLGLKWY 567 GLPAVSNMLL577 EIGGLEFSAC587 PFSGWYMGTE597 IGVRDYCDNS607 RYNILEEVAK 617 KMNLDMRKTS627 SLWKDQALVE637 INIAVLYSFQ647 SDKVTIVDHH657 SATESFIKHM 667 ENEYRCRGGC677 PADWVWIVPP687 MSGSITPVFH697 QEMLNYRLTP707 SFEYQPDPWN 717 THVWK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BYJ or .BYJ2 or .BYJ3 or :3BYJ;style chemicals stick;color identity;select .A:342 or .A:483 or .A:570 or .A:571 or .A:572 or .A:574 or .A:575 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:711; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-(2-{3-[3-(Dimethylamino)prop-1-yn-1-yl]-5-fluorophenyl}ethyl)-4-methylpyridin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(3-(3-(dimethylamino)prop-1-yn-1-yl)-5-fluorophenethyl)-4-methylpyridin-2-amine | PDB:6NG2 | ||||
| Method | X-ray diffraction | Resolution | 1.93 Å | Mutation | Yes | [6] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPPEDVATKD357 QLFPLAKEFI 367 DQYYSSIKRF377 GSKAHMERLE387 EVNKEIDTTS397 TYQLKDTELI407 YGAKHAWRNA 417 SRCVGRIQWS427 KLQVFDARDC437 TTAHGMFNYI447 CNHVKYATNK457 GNLRSAITIF 467 PQRTDGKHDF477 RVWNSQLIRY487 AGYKQPDGST497 LGDPANVQFT507 EICIQQGWKP 517 PRGRFDVLPL527 LLQANGNDPE537 LFQIPPELVL547 EVPIRHPKFE557 WFKDLGLKWY 567 GLPAVSNMLL577 EIGGLEFSAC587 PFSGWYMGTE597 IGVRDYCDNS607 RYNILEEVAK 617 KMNLDMRKTS627 SLWKDQALVE637 INIAVLYSFQ647 SDKVTIVDHH657 SATESFIKHM 667 ENEYRCRGGC677 PADWVWIVPP687 MSGSITPVFH697 QEMLNYRLTP707 SFEYQPDPWN 717 THVWK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KM7 or .KM72 or .KM73 or :3KM7;style chemicals stick;color identity;select .A:341 or .A:483 or .A:485 or .A:486 or .A:567 or .A:570 or .A:571 or .A:572 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:683; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-Methyl-6-[2-(5-{3-[(methylamino)methyl]phenyl}pyridin-3-yl)ethyl]pyridin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 4-Methyl-6-(2-(5-(3-((methylamino)methyl)phenyl)pyridin-3-yl)ethyl)pyridin-2-amine | PDB:6AV3 | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | Yes | [8] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPDVATKDQL359 FPLAKEFIDQ 369 YYSSIKRFGS379 KAHMERLEEV389 NKEIDTTSTY399 QLKDTELIYG409 AKHAWRNASR 419 CVGRIQWSKL429 QVFDARDCTT439 AHGMFNYICN449 HVKYATNKGN459 LRSAITIFPQ 469 RTDGKHDFRV479 WNSQLIRYAG489 YKQPDGSTLG499 DPANVQFTEI509 CIQQGWKPPR 519 GRFDVLPLLL529 QANGNDPELF539 QIPPELVLEV549 PIRHPKFEWF559 KDLGLKWYGL 569 PAVSNMLLEI579 GGLEFSACPF589 SGWYMGTEIG599 VRDYCDNSRY609 NILEEVAKKM 619 NLDMRKTSSL629 WKDQALVEIN639 IAVLYSFQSD649 KVTIVDHHSA659 TESFIKHMEN 669 EYRCRGGCPA679 DWVWIVPPMS689 GSITPVFHQE699 MLNYRLTPSF709 EYQPDPWNTH 719 VWK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W79 or .W792 or .W793 or :3W79;style chemicals stick;color identity;select .A:341 or .A:483 or .A:485 or .A:486 or .A:567 or .A:570 or .A:571 or .A:572 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:601 or .A:602 or .A:608 or .A:683; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 7-({3-Ethyl-5-[(Methylamino)methyl]phenoxy}methyl)quinolin-2-Amine | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase heme domain in complex with 7-[(3-Ethyl-5-((methylamino)methyl)phenoxy)methyl]quinolin-2-amine | PDB:5UO2 | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | Yes | [9] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPSPEDVATK356 DQLFPLAKEF 366 IDQYYSSIKR376 FGSKAHMERL386 EEVNKEIDTT396 STYQLKDTEL406 IYGAKHAWRN 416 ASRCVGRIQW426 SKLQVFDARD436 CTTAHGMFNY446 ICNHVKYATN456 KGNLRSAITI 466 FPQRTDGKHD476 FRVWNSQLIR486 YAGYKQPDGS496 TLGDPANVQF506 TEICIQQGWK 516 PPRGRFDVLP526 LLLQANGNDP536 ELFQIPPELV546 LEVPIRHPKF556 EWFKDLGLKW 566 YGLPAVSNML576 LEIGGLEFSA586 CPFSGWYMGT596 EIGVRDYCDN606 SRYNILEEVA 616 KKMNLDMRKT626 SSLWKDQALV636 EINIAVLYSF646 QSDKVTIVDH656 HSATESFIKH 666 MENEYRCRGG676 CPADWVWIVP686 PMSGSITPVF696 HQEMLNYRLT706 PSFEYQPDPW 716 NTHVWK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8J4 or .8J42 or .8J43 or :38J4;style chemicals stick;color identity;select .A:341 or .A:342 or .A:570 or .A:572 or .A:589 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:601 or .A:683 or .A:711; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 7-({[3-(4-Methoxypyridin-3-Yl)propyl]amino}methyl)quinolin-2-Amine | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase heme domain in complex with 7-(((3-(4-Methoxypyridin-3-yl)propyl)amino)methyl)quinolin-2-amine | PDB:5VV1 | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | Yes | [7] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPDVATKDQL359 FPLAKEFIDQ 369 YYSSIKRFGS379 KAHMERLEEV389 NKEIDTTSTY399 QLKDTELIYG409 AKHAWRNASR 419 CVGRIQWSKL429 QVFDARDCTT439 AHGMFNYICN449 HVKYATNKGN459 LRSAITIFPQ 469 RTDGKHDFRV479 WNSQLIRYAG489 YKQPDGSTLG499 DPANVQFTEI509 CIQQGWKPPR 519 GRFDVLPLLL529 QANGNDPELF539 QIPPELVLEV549 PIRHPKFEWF559 KDLGLKWYGL 569 PAVSNMLLEI579 GGLEFSACPF589 SGWYMGTEIG599 VRDYCDNSRY609 NILEEVAKKM 619 NLDMRKTSSL629 WKDQALVEIN639 IAVLYSFQSD649 KVTIVDHHSA659 TESFIKHMEN 669 EYRCRGGCPA679 DWVWIVPPMS689 GSITPVFHQE699 MLNYRLTPSF709 EYQPDPWNTH 719 VWK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9OS or .9OS2 or .9OS3 or :39OS;style chemicals stick;color identity;select .A:341 or .A:570 or .A:572 or .A:589 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:683 or .A:711; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 7-[3-(Aminomethyl)-4-(cyclopropylmethoxy)phenyl]-4-methylquinolin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 7-(3-(Aminomethyl)-4-(cyclopropylmethoxy)phenyl)-4-methylquinolin-2-amine | PDB:6PO7 | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | Yes | [5] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPRPEDVATK356 DQLFPLAKEF 366 IDQYYSSIKR376 FGSKAHMERL386 EEVNKEIDTT396 STYQLKDTEL406 IYGAKHAWRN 416 ASRCVGRIQW426 SKLQVFDARD436 CTTAHGMFNY446 ICNHVKYATN456 KGNLRSAITI 466 FPQRTDGKHD476 FRVWNSQLIR486 YAGYKQPDGS496 TLGDPANVQF506 TEICIQQGWK 516 PPRGRFDVLP526 LLLQANGNDP536 ELFQIPPELV546 LEVPIRHPKF556 EWFKDLGLKW 566 YGLPAVSNML576 LEIGGLEFSA586 CPFSGWYMGT596 EIGVRDYCDN606 SRYNILEEVA 616 KKMNLDMRKT626 SSLWKDQALV636 EINIAVLYSF646 QSDKVTIVDH656 HSATESFIKH 666 MENEYRCRGG676 CPADWVWIVP686 PMSGSITPVF696 HQEMLNYRLT706 PSFEYQPDPW 716 NTHVWK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OU1 or .OU12 or .OU13 or :3OU1;style chemicals stick;color identity;select .A:341 or .A:342 or .A:483 or .A:486 or .A:570 or .A:572 or .A:575 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:683 or .A:711; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 7-[4-(2-Aminoethyl)phenyl]-4-methylquinolin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 7-(4-(2-Aminoethyl)phenyl)-4-methylquinolin-2-amine | PDB:6PNA | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | Yes | [5] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPPEDVATKD357 QLFPLAKEFI 367 DQYYSSIKRF377 GSKAHMERLE387 EVNKEIDTTS397 TYQLKDTELI407 YGAKHAWRNA 417 SRCVGRIQWS427 KLQVFDARDC437 TTAHGMFNYI447 CNHVKYATNK457 GNLRSAITIF 467 PQRTDGKHDF477 RVWNSQLIRY487 AGYKQPDGST497 LGDPANVQFT507 EICIQQGWKP 517 PRGRFDVLPL527 LLQANGNDPE537 LFQIPPELVL547 EVPIRHPKFE557 WFKDLGLKWY 567 GLPAVSNMLL577 EIGGLEFSAC587 PFSGWYMGTE597 IGVRDYCDNS607 RYNILEEVAK 617 KMNLDMRKTS627 SLWKDQALVE637 INIAVLYSFQ647 SDKVTIVDHH657 SATESFIKHM 667 ENEYRCRGGC677 PADWVWIVPP687 MSGSITPVFH697 QEMLNYRLTP707 SFEYQPDPWN 717 THVWK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .M16 or .M162 or .M163 or :3M16;style chemicals stick;color identity;select .A:483 or .A:570 or .A:572 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:601 or .A:683; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 7-{3-(Aminomethyl)-4-[(1,3-thiazol-4-yl)methoxy]phenyl}-4-methylquinolin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 7-(3-(Aminomethyl)-4-(thiazol-4-ylmethoxy)phenyl)-4-methylquinolin-2-amine | PDB:6POB | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | Yes | [5] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPRPEDVATK356 DQLFPLAKEF 366 IDQYYSSIKR376 FGSKAHMERL386 EEVNKEIDTT396 STYQLKDTEL406 IYGAKHAWRN 416 ASRCVGRIQW426 SKLQVFDARD436 CTTAHGMFNY446 ICNHVKYATN456 KGNLRSAITI 466 FPQRTDGKHD476 FRVWNSQLIR486 YAGYKQPDGS496 TLGDPANVQF506 TEICIQQGWK 516 PPRGRFDVLP526 LLLQANGNDP536 ELFQIPPELV546 LEVPIRHPKF556 EWFKDLGLKW 566 YGLPAVSNML576 LEIGGLEFSA586 CPFSGWYMGT596 EIGVRDYCDN606 SRYNILEEVA 616 KKMNLDMRKT626 SSLWKDQALV636 EINIAVLYSF646 QSDKVTIVDH656 HSATESFIKH 666 MENEYRCRGG676 CPADWVWIVP686 PMSGSITPVF696 HQEMLNYRLT706 PSFEYQPDPW 716 NTHVWK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OUJ or .OUJ2 or .OUJ3 or :3OUJ;style chemicals stick;color identity;select .A:341 or .A:342 or .A:570 or .A:572 or .A:574 or .A:575 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:683 or .A:711; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 3-[(2-Amino-4-Methylquinolin-7-Yl)methoxy]-5-[(2r)-2-(Methylamino)propyl]benzonitrile | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase heme domain in complex with (R)-3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-(2-(methylamino)propyl)benzonitrile | PDB:5UO6 | ||||
| Method | X-ray diffraction | Resolution | 1.96 Å | Mutation | Yes | [9] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPDVATKDQL359 FPLAKEFIDQ 369 YYSSIKRFGS379 KAHMERLEEV389 NKEIDTTSTY399 QLKDTELIYG409 AKHAWRNASR 419 CVGRIQWSKL429 QVFDARDCTT439 AHGMFNYICN449 HVKYATNKGN459 LRSAITIFPQ 469 RTDGKHDFRV479 WNSQLIRYAG489 YKQPDGSTLG499 DPANVQFTEI509 CIQQGWKPPR 519 GRFDVLPLLL529 QANGNDPELF539 QIPPELVLEV549 PIRHPKFEWF559 KDLGLKWYGL 569 PAVSNMLLEI579 GGLEFSACPF589 SGWYMGTEIG599 VRDYCDNSRY609 NILEEVAKKM 619 NLDMRKTSSL629 WKDQALVEIN639 IAVLYSFQSD649 KVTIVDHHSA659 TESFIKHMEN 669 EYRCRGGCPA679 DWVWIVPPMS689 GSITPVFHQE699 MLNYRLTPSF709 EYQPDPWNTH 719 VWK
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .M4R or .M4R2 or .M4R3 or :3M4R;style chemicals stick;color identity;select .A:341 or .A:570 or .A:572 or .A:574 or .A:575 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:683 or .A:711; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 6-[2-(3-fluoro-5-{2-[(2R)-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with (R)-6-(3-fluoro-5-(2-(1-methylpyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine | PDB:6NG5 | ||||
| Method | X-ray diffraction | Resolution | 1.96 Å | Mutation | Yes | [6] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPEDVATKDQ358 LFPLAKEFID 368 QYYSSIKRFG378 SKAHMERLEE388 VNKEIDTTST398 YQLKDTELIY408 GAKHAWRNAS 418 RCVGRIQWSK428 LQVFDARDCT438 TAHGMFNYIC448 NHVKYATNKG458 NLRSAITIFP 468 QRTDGKHDFR478 VWNSQLIRYA488 GYKQPDGSTL498 GDPANVQFTE508 ICIQQGWKPP 518 RGRFDVLPLL528 LQANGNDPEL538 FQIPPELVLE548 VPIRHPKFEW558 FKDLGLKWYG 568 LPAVSNMLLE578 IGGLEFSACP588 FSGWYMGTEI598 GVRDYCDNSR608 YNILEEVAKK 618 MNLDMRKTSS628 LWKDQALVEI638 NIAVLYSFQS648 DKVTIVDHHS658 ATESFIKHME 668 NEYRCRGGCP678 ADWVWIVPPM688 SGSITPVFHQ698 EMLNYRLTPS708 FEYQPDPWNT 718 HVWK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KMD or .KMD2 or .KMD3 or :3KMD;style chemicals stick;color identity;select .A:341 or .A:483 or .A:485 or .A:486 or .A:567 or .A:570 or .A:572 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:601 or .A:683 or .A:711; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 7-(((3-(Pyridin-3-Yl)propyl)amino)methyl)quinolin-2- | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase heme domain in complex with 7-(((3-(Pyridin-3-yl)propyl)amino)methyl)quinolin-2-amine | PDB:5VUZ | ||||
| Method | X-ray diffraction | Resolution | 1.97 Å | Mutation | Yes | [7] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPDVATKDQL359 FPLAKEFIDQ 369 YYSSIKRFGS379 KAHMERLEEV389 NKEIDTTSTY399 QLKDTELIYG409 AKHAWRNASR 419 CVGRIQWSKL429 QVFDARDCTT439 AHGMFNYICN449 HVKYATNKGN459 LRSAITIFPQ 469 RTDGKHDFRV479 WNSQLIRYAG489 YKQPDGSTLG499 DPANVQFTEI509 CIQQGWKPPR 519 GRFDVLPLLL529 QANGNDPELF539 QIPPELVLEV549 PIRHPKFEWF559 KDLGLKWYGL 569 PAVSNMLLEI579 GGLEFSACPF589 SGWYMGTEIG599 VRDYCDNSRY609 NILEEVAKKM 619 NLDMRKTSSL629 WKDQALVEIN639 IAVLYSFQSD649 KVTIVDHHSA659 TESFIKHMEN 669 EYRCRGGCPA679 DWVWIVPPMS689 GSITPVFHQE699 MLNYRLTPSF709 EYQPDPWNTH 719 VWK
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XH8 or .XH82 or .XH83 or :3XH8;style chemicals stick;color identity;select .A:341 or .A:342 or .A:483 or .A:570 or .A:572 or .A:589 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:683 or .A:711; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 7-[[[3-[(Dimethylamino)methyl]phenyl]amino]methyl]quinolin-2-Amine | Ligand Info | |||||
| Structure Description | Structure of human nNOS R354A G357D mutant heme domain in complex with 7-(((3-((Dimethylamino)methyl)phenyl)amino)methyl)quinolin-2- amine | PDB:5ADF | ||||
| Method | X-ray diffraction | Resolution | 1.97 Å | Mutation | Yes | [10] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPDVATKDQL359 FPLAKEFIDQ 369 YYSSIKRFGS379 KAHMERLEEV389 NKEIDTTSTY399 QLKDTELIYG409 AKHAWRNASR 419 CVGRIQWSKL429 QVFDARDCTT439 AHGMFNYICN449 HVKYATNKGN459 LRSAITIFPQ 469 RTDGKHDFRV479 WNSQLIRYAG489 YKQPDGSTLG499 DPANVQFTEI509 CIQQGWKPPR 519 GRFDVLPLLL529 QANGNDPELF539 QIPPELVLEV549 PIRHPKFEWF559 KDLGLKWYGL 569 PAVSNMLLEI579 GGLEFSACPF589 SGWYMGTEIG599 VRDYCDNSRY609 NILEEVAKKM 619 NLDMRKTSSL629 WKDQALVEIN639 IAVLYSFQSD649 KVTIVDHHSA659 TESFIKHMEN 669 EYRCRGGCPA679 DWVWIVPPMS689 GSITPVFHQE699 MLNYRLTPSF709 EYQPDPWNTH 719 VWK
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .2SN or .2SN2 or .2SN3 or :32SN;style chemicals stick;color identity;select .A:482 or .A:483 or .A:486 or .A:570 or .A:572 or .A:574 or .A:575 or .A:589 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:683 or .A:711; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-(2-(6-Amino-4-Methylpyridin-2-Yl)ethyl)-5-(Methyl(2-(Methylamino)ethyl)amino)benzonitrile | Ligand Info | |||||
| Structure Description | Structure of human nNOS R354A G357D mutant heme domain in complex with 3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)-5-(methyl(2-(methylamino)ethyl)amino)benzonitrile | PDB:4UH6 | ||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | Yes | [11] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPDVATKDQL359 FPLAKEFIDQ 369 YYSSIKRFGS379 KAHMERLEEV389 NKEIDTTSTY399 QLKDTELIYG409 AKHAWRNASR 419 CVGRIQWSKL429 QVFDARDCTT439 AHGMFNYICN449 HVKYATNKGN459 LRSAITIFPQ 469 RTDGKHDFRV479 WNSQLIRYAG489 YKQPDGSTLG499 DPANVQFTEI509 CIQQGWKPPR 519 GRFDVLPLLL529 QANGNDPELF539 QIPPELVLEV549 PIRHPKFEWF559 KDLGLKWYGL 569 PAVSNMLLEI579 GGLEFSACPF589 SGWYMGTEIG599 VRDYCDNSRY609 NILEEVAKKM 619 NLDMRKTSSL629 WKDQALVEIN639 IAVLYSFQSD649 KVTIVDHHSA659 TESFIKHMEN 669 EYRCRGGCPA679 DWVWIVPPMS689 GSITPVFHQE699 MLNYRLTPSF709 EYQPDPWNTH 719 VWK
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .Q1T or .Q1T2 or .Q1T3 or :3Q1T;style chemicals stick;color identity;select .A:482 or .A:483 or .A:486 or .A:570 or .A:572 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:601 or .A:602 or .A:608 or .A:683; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-(2-{3-[3-(Dimethylamino)propyl]-2,6-difluorophenyl}ethyl)-4-methylpyridin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(3-(3-(dimethylamino)propyl)-2,6-difluorophenethyl)-4-methylpyridin-2-amine | PDB:6NGA | ||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | Yes | [6] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPDVATKDQL359 FPLAKEFIDQ 369 YYSSIKRFGS379 KAHMERLEEV389 NKEIDTTSTY399 QLKDTELIYG409 AKHAWRNASR 419 CVGRIQWSKL429 QVFDARDCTT439 AHGMFNYICN449 HVKYATNKGN459 LRSAITIFPQ 469 RTDGKHDFRV479 WNSQLIRYAG489 YKQPDGSTLG499 DPANVQFTEI509 CIQQGWKPPR 519 GRFDVLPLLL529 QANGNDPELF539 QIPPELVLEV549 PIRHPKFEWF559 KDLGLKWYGL 569 PAVSNMLLEI579 GGLEFSACPF589 SGWYMGTEIG599 VRDYCDNSRY609 NILEEVAKKM 619 NLDMRKTSSL629 WKDQALVEIN639 IAVLYSFQSD649 KVTIVDHHSA659 TESFIKHMEN 669 EYRCRGGCPA679 DWVWIVPPMS689 GSITPVFHQE699 MLNYRLTPSF709 EYQPDPWNTH 719 VWK
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KL7 or .KL72 or .KL73 or :3KL7;style chemicals stick;color identity;select .A:341 or .A:342 or .A:483 or .A:570 or .A:571 or .A:572 or .A:574 or .A:575 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:683 or .A:711; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 7-[[4-Chloranyl-3-(Methylaminomethyl)phenoxy]methyl]quinolin-2-Amine | Ligand Info | |||||
| Structure Description | Structure of human nNOS R354A G357D mutant heme domain in complex with 7-((4-Chloro-3-((methylamino)methyl)phenoxy)methyl)quinolin-2- amine | PDB:5ADG | ||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | Yes | [10] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPDVATKDQL359 FPLAKEFIDQ 369 YYSSIKRFGS379 KAHMERLEEV389 NKEIDTTSTY399 QLKDTELIYG409 AKHAWRNASR 419 CVGRIQWSKL429 QVFDARDCTT439 AHGMFNYICN449 HVKYATNKGN459 LRSAITIFPQ 469 RTDGKHDFRV479 WNSQLIRYAG489 YKQPDGSTLG499 DPANVQFTEI509 CIQQGWKPPR 519 GRFDVLPLLL529 QANGNDPELF539 QIPPELVLEV549 PIRHPKFEWF559 KDLGLKWYGL 569 PAVSNMLLEI579 GGLEFSACPF589 SGWYMGTEIG599 VRDYCDNSRY609 NILEEVAKKM 619 NLDMRKTSSL629 WKDQALVEIN639 IAVLYSFQSD649 KVTIVDHHSA659 TESFIKHMEN 669 EYRCRGGCPA679 DWVWIVPPMS689 GSITPVFHQE699 MLNYRLTPSF709 EYQPDPWNTH 719 VWK
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XEB or .XEB2 or .XEB3 or :3XEB;style chemicals stick;color identity;select .A:341 or .A:342 or .A:570 or .A:572 or .A:574 or .A:575 or .A:589 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:683 or .A:711; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 7-{[(3-Fluorophenyl)amino]methyl}quinolin-2-Amine | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase heme domain in complex with 7-(((3-Fluorophenyl)amino)methyl)quinolin-2-amine Dihydrochloride | PDB:5VUV | ||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | Yes | [7] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPDVATKDQL359 FPLAKEFIDQ 369 YYSSIKRFGS379 KAHMERLEEV389 NKEIDTTSTY399 QLKDTELIYG409 AKHAWRNASR 419 CVGRIQWSKL429 QVFDARDCTT439 AHGMFNYICN449 HVKYATNKGN459 LRSAITIFPQ 469 RTDGKHDFRV479 WNSQLIRYAG489 YKQPDGSTLG499 DPANVQFTEI509 CIQQGWKPPR 519 GRFDVLPLLL529 QANGNDPELF539 QIPPELVLEV549 PIRHPKFEWF559 KDLGLKWYGL 569 PAVSNMLLEI579 GGLEFSACPF589 SGWYMGTEIG599 VRDYCDNSRY609 NILEEVAKKM 619 NLDMRKTSSL629 WKDQALVEIN639 IAVLYSFQSD649 KVTIVDHHSA659 TESFIKHMEN 669 EYRCRGGCPA679 DWVWIVPPMS689 GSITPVFHQE699 MLNYRLTPSF709 EYQPDPWNTH 719 VWK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .M62 or .M622 or .M623 or :3M62;style chemicals stick;color identity;select .A:482 or .A:483 or .A:486 or .A:570 or .A:572 or .A:574 or .A:589 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:683; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N1-(5-(2-(6-Amino-4-Methylpyridin-2-Yl)ethyl)pyridin-3-Yl)-N1,N2-Dimethylethane-1,2-Diamine | Ligand Info | |||||
| Structure Description | Structure of human nNOS R354A G357D mutant heme domain in complex with N1-(5-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)pyridin-3-yl)-N1,N2- dimethylethane-1,2-diamine | PDB:4UH5 | ||||
| Method | X-ray diffraction | Resolution | 1.98 Å | Mutation | Yes | [11] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPRPEDVATK356 DQLFPLAKEF 366 IDQYYSSIKR376 FGSKAHMERL386 EEVNKEIDTT396 STYQLKDTEL406 IYGAKHAWRN 416 ASRCVGRIQW426 SKLQVFDARD436 CTTAHGMFNY446 ICNHVKYATN456 KGNLRSAITI 466 FPQRTDGKHD476 FRVWNSQLIR486 YAGYKQPDGS496 TLGDPANVQF506 TEICIQQGWK 516 PPRGRFDVLP526 LLLQANGNDP536 ELFQIPPELV546 LEVPIRHPKF556 EWFKDLGLKW 566 YGLPAVSNML576 LEIGGLEFSA586 CPFSGWYMGT596 EIGVRDYCDN606 SRYNILEEVA 616 KKMNLDMRKT626 SSLWKDQALV636 EINIAVLYSF646 QSDKVTIVDH656 HSATESFIKH 666 MENEYRCRGG676 CPADWVWIVP686 PMSGSITPVF696 HQEMLNYRLT706 PSFEYQPDPW 716 NTHVWK
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EXI or .EXI2 or .EXI3 or :3EXI;style chemicals stick;color identity;select .A:483 or .A:485 or .A:486 or .A:567 or .A:570 or .A:571 or .A:572 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:601 or .A:602 or .A:608; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-[2-(2,3-difluoro-5-{2-[(2R)-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with (R)-6-(2,3-difluoro-5-(2-(1-methylpyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine | PDB:6NGF | ||||
| Method | X-ray diffraction | Resolution | 1.99 Å | Mutation | Yes | [6] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPDVATKDQL359 FPLAKEFIDQ 369 YYSSIKRFGS379 KAHMERLEEV389 NKEIDTTSTY399 QLKDTELIYG409 AKHAWRNASR 419 CVGRIQWSKL429 QVFDARDCTT439 AHGMFNYICN449 HVKYATNKGN459 LRSAITIFPQ 469 RTDGKHDFRV479 WNSQLIRYAG489 YKQPDGSTLG499 DPANVQFTEI509 CIQQGWKPPR 519 GRFDVLPLLL529 QANGNDPELF539 QIPPELVLEV549 PIRHPKFEWF559 KDLGLKWYGL 569 PAVSNMLLEI579 GGLEFSACPF589 SGWYMGTEIG599 VRDYCDNSRY609 NILEEVAKKM 619 NLDMRKTSSL629 WKDQALVEIN639 IAVLYSFQSD649 KVTIVDHHSA659 TESFIKHMEN 669 EYRCRGGCPA679 DWVWIVPPMS689 GSITPVFHQE699 MLNYRLTPSF709 EYQPDPWNTH 719 VWK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KN4 or .KN42 or .KN43 or :3KN4;style chemicals stick;color identity;select .A:341 or .A:483 or .A:485 or .A:486 or .A:567 or .A:570 or .A:571 or .A:572 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:683; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-[(2-Amino-4-Methylquinolin-7-Yl)methoxy]-5-[(2s)-2-(Methylamino)propyl]benzonitrile | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase heme domain in complex with (RS)-3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-(2-(methylamino)propyl)benzonitrile | PDB:5UO5 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [9] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPPEDVATKD357 QLFPLAKEFI 367 DQYYSSIKRF377 GSKAHMERLE387 EVNKEIDTTS397 TYQLKDTELI407 YGAKHAWRNA 417 SRCVGRIQWS427 KLQVFDARDC437 TTAHGMFNYI447 CNHVKYATNK457 GNLRSAITIF 467 PQRTDGKHDF477 RVWNSQLIRY487 AGYKQPDGST497 LGDPANVQFT507 EICIQQGWKP 517 PRGRFDVLPL527 LLQANGNDPE537 LFQIPPELVL547 EVPIRHPKFE557 WFKDLGLKWY 567 GLPAVSNMLL577 EIGGLEFSAC587 PFSGWYMGTE597 IGVRDYCDNS607 RYNILEEVAK 617 KMNLDMRKTS627 SLWKDQALVE637 INIAVLYSFQ647 SDKVTIVDHH657 SATESFIKHM 667 ENEYRCRGGC677 PADWVWIVPP687 MSGSITPVFH697 QEMLNYRLTP707 SFEYQPDPWN 717 THVWK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8FD or .8FD2 or .8FD3 or :38FD;style chemicals stick;color identity;select .A:341 or .A:570 or .A:572 or .A:574 or .A:575 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:608 or .A:683 or .A:711; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 3-[(2-Amino-4-Methylquinolin-7-Yl)methoxy]-5-[2-(Methylamino)ethyl]benzonitrile | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase heme domain in complex with 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-(2-(methylamino)ethyl)benzonitrile | PDB:5UO4 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [9] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPPEDVATKD357 QLFPLAKEFI 367 DQYYSSIKRF377 GSKAHMERLE387 EVNKEIDTTS397 TYQLKDTELI407 YGAKHAWRNA 417 SRCVGRIQWS427 KLQVFDARDC437 TTAHGMFNYI447 CNHVKYATNK457 GNLRSAITIF 467 PQRTDGKHDF477 RVWNSQLIRY487 AGYKQPDGST497 LGDPANVQFT507 EICIQQGWKP 517 PRGRFDVLPL527 LLQANGNDPE537 LFQIPPELVL547 EVPIRHPKFE557 WFKDLGLKWY 567 GLPAVSNMLL577 EIGGLEFSAC587 PFSGWYMGTE597 IGVRDYCDNS607 RYNILEEVAK 617 KMNLDMRKTS627 SLWKDQALVE637 INIAVLYSFQ647 SDKVTIVDHH657 SATESFIKHM 667 ENEYRCRGGC677 PADWVWIVPP687 MSGSITPVFH697 QEMLNYRLTP707 SFEYQPDPWN 717 THVWK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8F1 or .8F12 or .8F13 or :38F1;style chemicals stick;color identity;select .A:570 or .A:572 or .A:574 or .A:575 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:608 or .A:683 or .A:711; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-[2-(6-Amino-4-methylpyridin-2-yl)ethyl]-5-[3-(methylamino)propyl]benzonitrile | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)-5-(3-(methylamino)propyl)benzonitrile | PDB:6AV0 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [8] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPDVATKDQL359 FPLAKEFIDQ 369 YYSSIKRFGS379 KAHMERLEEV389 NKEIDTTSTY399 QLKDTELIYG409 AKHAWRNASR 419 CVGRIQWSKL429 QVFDARDCTT439 AHGMFNYICN449 HVKYATNKGN459 LRSAITIFPQ 469 RTDGKHDFRV479 WNSQLIRYAG489 YKQPDGSTLG499 DPANVQFTEI509 CIQQGWKPPR 519 GRFDVLPLLL529 QANGNDPELF539 QIPPELVLEV549 PIRHPKFEWF559 KDLGLKWYGL 569 PAVSNMLLEI579 GGLEFSACPF589 SGWYMGTEIG599 VRDYCDNSRY609 NILEEVAKKM 619 NLDMRKTSSL629 WKDQALVEIN639 IAVLYSFQSD649 KVTIVDHHSA659 TESFIKHMEN 669 EYRCRGGCPA679 DWVWIVPPMS689 GSITPVFHQE699 MLNYRLTPSF709 EYQPDPWNTH 719 VWK
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BYV or .BYV2 or .BYV3 or :3BYV;style chemicals stick;color identity;select .A:341 or .A:483 or .A:486 or .A:500 or .A:566 or .A:567 or .A:570 or .A:572 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:602 or .A:608 or .A:683; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-(2-{3-Fluoro-5-[3-(methylamino)propyl]phenyl}ethyl)-4-methylpyridin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(3-Fluoro-5-(3-(methylamino)propyl)phenethyl)-4-methylpyridin-2-amine | PDB:6AUZ | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [8] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPDVATKDQL359 FPLAKEFIDQ 369 YYSSIKRFGS379 KAHMERLEEV389 NKEIDTTSTY399 QLKDTELIYG409 AKHAWRNASR 419 CVGRIQWSKL429 QVFDARDCTT439 AHGMFNYICN449 HVKYATNKGN459 LRSAITIFPQ 469 RTDGKHDFRV479 WNSQLIRYAG489 YKQPDGSTLG499 DPANVQFTEI509 CIQQGWKPPR 519 GRFDVLPLLL529 QANGNDPELF539 QIPPELVLEV549 PIRHPKFEWF559 KDLGLKWYGL 569 PAVSNMLLEI579 GGLEFSACPF589 SGWYMGTEIG599 VRDYCDNSRY609 NILEEVAKKM 619 NLDMRKTSSL629 WKDQALVEIN639 IAVLYSFQSD649 KVTIVDHHSA659 TESFIKHMEN 669 EYRCRGGCPA679 DWVWIVPPMS689 GSITPVFHQE699 MLNYRLTPSF709 EYQPDPWNTH 719 VWK
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W68 or .W682 or .W683 or :3W68;style chemicals stick;color identity;select .A:341 or .A:483 or .A:485 or .A:486 or .A:567 or .A:570 or .A:571 or .A:572 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:602 or .A:683; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-(2-{3-[3-(Dimethylamino)propyl]-2,5,6-trifluorophenyl}ethyl)-4-methylpyridin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(3-(3-(dimethylamino)propyl)-2,5,6-trifluorophenethyl)-4-methylpyridin-2-amine | PDB:6NGC | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [6] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPDVATKDQL359 FPLAKEFIDQ 369 YYSSIKRFGS379 KAHMERLEEV389 NKEIDTTSTY399 QLKDTELIYG409 AKHAWRNASR 419 CVGRIQWSKL429 QVFDARDCTT439 AHGMFNYICN449 HVKYATNKGN459 LRSAITIFPQ 469 RTDGKHDFRV479 WNSQLIRYAG489 YKQPDGSTLG499 DPANVQFTEI509 CIQQGWKPPR 519 GRFDVLPLLL529 QANGNDPELF539 QIPPELVLEV549 PIRHPKFEWF559 KDLGLKWYGL 569 PAVSNMLLEI579 GGLEFSACPF589 SGWYMGTEIG599 VRDYCDNSRY609 NILEEVAKKM 619 NLDMRKTSSL629 WKDQALVEIN639 IAVLYSFQSD649 KVTIVDHHSA659 TESFIKHMEN 669 EYRCRGGCPA679 DWVWIVPPMS689 GSITPVFHQE699 MLNYRLTPSF709 EYQPDPWNTH 719 VWK
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KMM or .KMM2 or .KMM3 or :3KMM;style chemicals stick;color identity;select .A:482 or .A:483 or .A:486 or .A:567 or .A:570 or .A:572 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:602 or .A:608 or .A:683 or .A:711; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-[2-(2,3-difluoro-5-{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with (S)-6-(2,3-difluoro-5-(2-(1-methylpyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine | PDB:6NGH | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [6] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPSPEDVATK356 DQLFPLAKEF 366 IDQYYSSIKR376 FGSKAHMERL386 EEVNKEIDTT396 STYQLKDTEL406 IYGAKHAWRN 416 ASRCVGRIQW426 SKLQVFDARD436 CTTAHGMFNY446 ICNHVKYATN456 KGNLRSAITI 466 FPQRTDGKHD476 FRVWNSQLIR486 YAGYKQPDGS496 TLGDPANVQF506 TEICIQQGWK 516 PPRGRFDVLP526 LLLQANGNDP536 ELFQIPPELV546 LEVPIRHPKF556 EWFKDLGLKW 566 YGLPAVSNML576 LEIGGLEFSA586 CPFSGWYMGT596 EIGVRDYCDN606 SRYNILEEVA 616 KKMNLDMRKT626 SSLWKDQALV636 EINIAVLYSF646 QSDKVTIVDH656 HSATESFIKH 666 MENEYRCRGG676 CPADWVWIVP686 PMSGSITPVF696 HQEMLNYRLT706 PSFEYQPDPW 716 NTHVWK
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KPJ or .KPJ2 or .KPJ3 or :3KPJ;style chemicals stick;color identity;select .A:341 or .A:483 or .A:485 or .A:486 or .A:567 or .A:570 or .A:571 or .A:572 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:683; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-[2-(3-fluoro-5-{2-[(2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(3-fluoro-5-(2-((2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine | PDB:6NG7 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [6] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPDVATKDQL359 FPLAKEFIDQ 369 YYSSIKRFGS379 KAHMERLEEV389 NKEIDTTSTY399 QLKDTELIYG409 AKHAWRNASR 419 CVGRIQWSKL429 QVFDARDCTT439 AHGMFNYICN449 HVKYATNKGN459 LRSAITIFPQ 469 RTDGKHDFRV479 WNSQLIRYAG489 YKQPDGSTLG499 DPANVQFTEI509 CIQQGWKPPR 519 GRFDVLPLLL529 QANGNDPELF539 QIPPELVLEV549 PIRHPKFEWF559 KDLGLKWYGL 569 PAVSNMLLEI579 GGLEFSACPF589 SGWYMGTEIG599 VRDYCDNSRY609 NILEEVAKKM 619 NLDMRKTSSL629 WKDQALVEIN639 IAVLYSFQSD649 KVTIVDHHSA659 TESFIKHMEN 669 EYRCRGGCPA679 DWVWIVPPMS689 GSITPVFHQE699 MLNYRLTPSF709 EYQPDPWNTH 719 VWK
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KLD or .KLD2 or .KLD3 or :3KLD;style chemicals stick;color identity;select .A:483 or .A:486 or .A:567 or .A:569 or .A:570 or .A:571 or .A:572 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:601 or .A:602 or .A:605 or .A:608 or .A:683; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 7-({[3-(5-Fluoropyridin-3-Yl)propyl]amino}methyl)quinolin-2-Amine | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase heme domain in complex with 7-(((3-(5-Fluoropyridin-3-yl)propyl)amino)methyl)quinolin-2-amine | PDB:5VV2 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [7] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPDVATKDQL359 FPLAKEFIDQ 369 YYSSIKRFGS379 KAHMERLEEV389 NKEIDTTSTY399 QLKDTELIYG409 AKHAWRNASR 419 CVGRIQWSKL429 QVFDARDCTT439 AHGMFNYICN449 HVKYATNKGN459 LRSAITIFPQ 469 RTDGKHDFRV479 WNSQLIRYAG489 YKQPDGSTLG499 DPANVQFTEI509 CIQQGWKPPR 519 GRFDVLPLLL529 QANGNDPELF539 QIPPELVLEV549 PIRHPKFEWF559 KDLGLKWYGL 569 PAVSNMLLEI579 GGLEFSACPF589 SGWYMGTEIG599 VRDYCDNSRY609 NILEEVAKKM 619 NLDMRKTSSL629 WKDQALVEIN639 IAVLYSFQSD649 KVTIVDHHSA659 TESFIKHMEN 669 EYRCRGGCPA679 DWVWIVPPMS689 GSITPVFHQE699 MLNYRLTPSF709 EYQPDPWNTH 719 VWK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9P4 or .9P42 or .9P43 or :39P4;style chemicals stick;color identity;select .A:341 or .A:342 or .A:483 or .A:570 or .A:572 or .A:589 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:683 or .A:711; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 7-{3-(Aminomethyl)-4-[(1,3-oxazol-4-yl)methoxy]phenyl}-4-methylquinolin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 7-(3-(Aminomethyl)-4-(oxazol-4-ylmethoxy)phenyl)-4-methylquinolin-2-amine | PDB:6POC | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [5] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPRPEDVATK356 DQLFPLAKEF 366 IDQYYSSIKR376 FGSKAHMERL386 EEVNKEIDTT396 STYQLKDTEL406 IYGAKHAWRN 416 ASRCVGRIQW426 SKLQVFDARD436 CTTAHGMFNY446 ICNHVKYATN456 KGNLRSAITI 466 FPQRTDGKHD476 FRVWNSQLIR486 YAGYKQPDGS496 TLGDPANVQF506 TEICIQQGWK 516 PPRGRFDVLP526 LLLQANGNDP536 ELFQIPPELV546 LEVPIRHPKF556 EWFKDLGLKW 566 YGLPAVSNML576 LEIGGLEFSA586 CPFSGWYMGT596 EIGVRDYCDN606 SRYNILEEVA 616 KKMNLDMRKT626 SSLWKDQALV636 EINIAVLYSF646 QSDKVTIVDH656 HSATESFIKH 666 MENEYRCRGG676 CPADWVWIVP686 PMSGSITPVF696 HQEMLNYRLT706 PSFEYQPDPW 716 NTHVWK
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OU4 or .OU42 or .OU43 or :3OU4;style chemicals stick;color identity;select .A:339 or .A:341 or .A:570 or .A:572 or .A:574 or .A:575 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:602 or .A:682 or .A:683 or .A:711; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-[2-(5-{2-[(2S,4R)-4-ethoxy-1-methylpyrrolidin-2-yl]ethyl}-2,3-difluorophenyl)ethyl]-4-methylpyridin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(5-(2-((2S,4R)-4-ethoxy-1-methylpyrrolidin-2-yl)ethyl)-2,3-difluorophenethyl)-4-methylpyridin-2-amine | PDB:6NHB | ||||
| Method | X-ray diffraction | Resolution | 2.03 Å | Mutation | Yes | [6] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPRPEDVATK356 DQLFPLAKEF 366 IDQYYSSIKR376 FGSKAHMERL386 EEVNKEIDTT396 STYQLKDTEL406 IYGAKHAWRN 416 ASRCVGRIQW426 SKLQVFDARD436 CTTAHGMFNY446 ICNHVKYATN456 KGNLRSAITI 466 FPQRTDGKHD476 FRVWNSQLIR486 YAGYKQPDGS496 TLGDPANVQF506 TEICIQQGWK 516 PPRGRFDVLP526 LLLQANGNDP536 ELFQIPPELV546 LEVPIRHPKF556 EWFKDLGLKW 566 YGLPAVSNML576 LEIGGLEFSA586 CPFSGWYMGT596 EIGVRDYCDN606 SRYNILEEVA 616 KKMNLDMRKT626 SSLWKDQALV636 EINIAVLYSF646 QSDKVTIVDH656 HSATESFIKH 666 MENEYRCRGG676 CPADWVWIVP686 PMSGSITPVF696 HQEMLNYRLT706 PSFEYQPDPW 716 NTHVWK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KNS or .KNS2 or .KNS3 or :3KNS;style chemicals stick;color identity;select .A:483 or .A:502 or .A:566 or .A:567 or .A:570 or .A:572 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:601 or .A:602 or .A:605 or .A:607 or .A:608 or .A:683; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 7-[[[3-(Dimethylamino)phenyl]methylamino]methyl]quinolin-2-Amine | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase heme domain in complex with 7-(((3-(Dimethylamino)benzyl)amino)methyl)quinolin-2-amine | PDB:5VUW | ||||
| Method | X-ray diffraction | Resolution | 2.03 Å | Mutation | Yes | [7] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPDVATKDQL359 FPLAKEFIDQ 369 YYSSIKRFGS379 KAHMERLEEV389 NKEIDTTSTY399 QLKDTELIYG409 AKHAWRNASR 419 CVGRIQWSKL429 QVFDARDCTT439 AHGMFNYICN449 HVKYATNKGN459 LRSAITIFPQ 469 RTDGKHDFRV479 WNSQLIRYAG489 YKQPDGSTLG499 DPANVQFTEI509 CIQQGWKPPR 519 GRFDVLPLLL529 QANGNDPELF539 QIPPELVLEV549 PIRHPKFEWF559 KDLGLKWYGL 569 PAVSNMLLEI579 GGLEFSACPF589 SGWYMGTEIG599 VRDYCDNSRY609 NILEEVAKKM 619 NLDMRKTSSL629 WKDQALVEIN639 IAVLYSFQSD649 KVTIVDHHSA659 TESFIKHMEN 669 EYRCRGGCPA679 DWVWIVPPMS689 GSITPVFHQE699 MLNYRLTPSF709 EYQPDPWNTH 719 VWK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .JHT or .JHT2 or .JHT3 or :3JHT;style chemicals stick;color identity;select .A:342 or .A:482 or .A:483 or .A:486 or .A:570 or .A:572 or .A:574 or .A:575 or .A:589 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:683 or .A:711; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-[2-(3-fluoro-5-{2-[(2S)-pyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with (S)-6-(3-fluoro-5-(2-(pyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine | PDB:6NG6 | ||||
| Method | X-ray diffraction | Resolution | 2.04 Å | Mutation | Yes | [6] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPDVATKDQL359 FPLAKEFIDQ 369 YYSSIKRFGS379 KAHMERLEEV389 NKEIDTTSTY399 QLKDTELIYG409 AKHAWRNASR 419 CVGRIQWSKL429 QVFDARDCTT439 AHGMFNYICN449 HVKYATNKGN459 LRSAITIFPQ 469 RTDGKHDFRV479 WNSQLIRYAG489 YKQPDGSTLG499 DPANVQFTEI509 CIQQGWKPPR 519 GRFDVLPLLL529 QANGNDPELF539 QIPPELVLEV549 PIRHPKFEWF559 KDLGLKWYGL 569 PAVSNMLLEI579 GGLEFSACPF589 SGWYMGTEIG599 VRDYCDNSRY609 NILEEVAKKM 619 NLDMRKTSSL629 WKDQALVEIN639 IAVLYSFQSD649 KVTIVDHHSA659 TESFIKHMEN 669 EYRCRGGCPA679 DWVWIVPPMS689 GSITPVFHQE699 MLNYRLTPSF709 EYQPDPWNTH 719 VWK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KL4 or .KL42 or .KL43 or :3KL4;style chemicals stick;color identity;select .A:483 or .A:485 or .A:567 or .A:570 or .A:571 or .A:572 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:601 or .A:602 or .A:608; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-Methyl-6-(2-(5-(1-Methylpiperidin-4-Yl)pyridin-3-Yl)ethyl)pyridin-2-Amine | Ligand Info | |||||
| Structure Description | Structure of human nNOS R354A G357D mutant heme domain in complex with 4-methyl-6-(2-(5-(1-methylpiperidin-4-yl)pyridin-3-yl)ethyl) pyridin-2-amine | PDB:5FVV | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | Yes | [12] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPDVATKDQL359 FPLAKEFIDQ 369 YYSSIKRFGS379 KAHMERLEEV389 NKEIDTTSTY399 QLKDTELIYG409 AKHAWRNASR 419 CVGRIQWSKL429 QVFDARDCTT439 AHGMFNYICN449 HVKYATNKGN459 LRSAITIFPQ 469 RTDGKHDFRV479 WNSQLIRYAG489 YKQPDGSTLG499 DPANVQFTEI509 CIQQGWKPPR 519 GRFDVLPLLL529 QANGNDPELF539 QIPPELVLEV549 PIRHPKFEWF559 KDLGLKWYGL 569 PAVSNMLLEI579 GGLEFSACPF589 SGWYMGTEIG599 VRDYCDNSRY609 NILEEVAKKM 619 NLDMRKTSSL629 WKDQALVEIN639 IAVLYSFQSD649 KVTIVDHHSA659 TESFIKHMEN 669 EYRCRGGCPA679 DWVWIVPPMS689 GSITPVFHQE699 MLNYRLTPSF709 EYQPDPWNTH 719 VWK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H65 or .H652 or .H653 or :3H65;style chemicals stick;color identity;select .A:483 or .A:485 or .A:486 or .A:567 or .A:570 or .A:571 or .A:572 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:601 or .A:602 or .A:608; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 7-[4-(Aminomethyl)phenyl]-4-methylquinolin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 7-(4-(Aminomethyl)phenyl)-4-methylquinolin-2-amine | PDB:6PNB | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | Yes | [5] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPEDVATKDQ358 LFPLAKEFID 368 QYYSSIKRFG378 SKAHMERLEE388 VNKEIDTTST398 YQLKDTELIY408 GAKHAWRNAS 418 RCVGRIQWSK428 LQVFDARDCT438 TAHGMFNYIC448 NHVKYATNKG458 NLRSAITIFP 468 QRTDGKHDFR478 VWNSQLIRYA488 GYKQPDGSTL498 GDPANVQFTE508 ICIQQGWKPP 518 RGRFDVLPLL528 LQANGNDPEL538 FQIPPELVLE548 VPIRHPKFEW558 FKDLGLKWYG 568 LPAVSNMLLE578 IGGLEFSACP588 FSGWYMGTEI598 GVRDYCDNSR608 YNILEEVAKK 618 MNLDMRKTSS628 LWKDQALVEI638 NIAVLYSFQS648 DKVTIVDHHS658 ATESFIKHME 668 NEYRCRGGCP678 ADWVWIVPPM688 SGSITPVFHQ698 EMLNYRLTPS708 FEYQPDPWNT 718 HVWK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OSY or .OSY2 or .OSY3 or :3OSY;style chemicals stick;color identity;select .A:483 or .A:570 or .A:572 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:683 or .A:711; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-(2-{[(2-Aminoquinolin-7-Yl)methyl]amino}ethyl)-2-Methylbenzonitrile | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase heme domain in complex with 4-(2-(((2-Aminoquinolin-7-yl)methyl)amino)ethyl)-2-methylbenzonitrile | PDB:5VV4 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [7] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPDVATKDQL359 FPLAKEFIDQ 369 YYSSIKRFGS379 KAHMERLEEV389 NKEIDTTSTY399 QLKDTELIYG409 AKHAWRNASR 419 CVGRIQWSKL429 QVFDARDCTT439 AHGMFNYICN449 HVKYATNKGN459 LRSAITIFPQ 469 RTDGKHDFRV479 WNSQLIRYAG489 YKQPDGSTLG499 DPANVQFTEI509 CIQQGWKPPR 519 GRFDVLPLLL529 QANGNDPELF539 QIPPELVLEV549 PIRHPKFEWF559 KDLGLKWYGL 569 PAVSNMLLEI579 GGLEFSACPF589 SGWYMGTEIG599 VRDYCDNSRY609 NILEEVAKKM 619 NLDMRKTSSL629 WKDQALVEIN639 IAVLYSFQSD649 KVTIVDHHSA659 TESFIKHMEN 669 EYRCRGGCPA679 DWVWIVPPMS689 GSITPVFHQE699 MLNYRLTPSF709 EYQPDPWNTH 719 VWK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9P7 or .9P72 or .9P73 or :39P7;style chemicals stick;color identity;select .A:341 or .A:342 or .A:483 or .A:570 or .A:572 or .A:589 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:683 or .A:711; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-(2-{2,3-Difluoro-5-[3-(methylamino)prop-1-yn-1-yl]phenyl}ethyl)-4-methylpyridin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(2,3-difluoro-5-(3-(methylamino)prop-1-yn-1-yl)phenethyl)-4-methylpyridin-2-amine | PDB:6NGE | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [6] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPSDVATKDQ358 LFPLAKEFID 368 QYYSSIKRFG378 SKAHMERLEE388 VNKEIDTTST398 YQLKDTELIY408 GAKHAWRNAS 418 RCVGRIQWSK428 LQVFDARDCT438 TAHGMFNYIC448 NHVKYATNKG458 NLRSAITIFP 468 QRTDGKHDFR478 VWNSQLIRYA488 GYKQPDGSTL498 GDPANVQFTE508 ICIQQGWKPP 518 RGRFDVLPLL528 LQANGNDPEL538 FQIPPELVLE548 VPIRHPKFEW558 FKDLGLKWYG 568 LPAVSNMLLE578 IGGLEFSACP588 FSGWYMGTEI598 GVRDYCDNSR608 YNILEEVAKK 618 MNLDMRKTSS628 LWKDQALVEI638 NIAVLYSFQS648 DKVTIVDHHS658 ATESFIKHME 668 NEYRCRGGCP678 ADWVWIVPPM688 SGSITPVFHQ698 EMLNYRLTPS708 FEYQPDPWNT 718 HVWK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KMV or .KMV2 or .KMV3 or :3KMV;style chemicals stick;color identity;select .A:341 or .A:483 or .A:485 or .A:486 or .A:567 or .A:570 or .A:571 or .A:572 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:683; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-(2-{3-[3-(Dimethylamino)propyl]-5-(trifluoromethyl)phenyl}ethyl)-4-methylpyridin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(3-(3-(dimethylamino)propyl)-5-(trifluoromethyl)phenethyl)-4-methylpyridin-2-amine | PDB:6AV2 | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [8] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPDVATKDQL359 FPLAKEFIDQ 369 YYSSIKRFGS379 KAHMERLEEV389 NKEIDTTSTY399 QLKDTELIYG409 AKHAWRNASR 419 CVGRIQWSKL429 QVFDARDCTT439 AHGMFNYICN449 HVKYATNKGN459 LRSAITIFPQ 469 RTDGKHDFRV479 WNSQLIRYAG489 YKQPDGSTLG499 DPANVQFTEI509 CIQQGWKPPR 519 GRFDVLPLLL529 QANGNDPELF539 QIPPELVLEV549 PIRHPKFEWF559 KDLGLKWYGL 569 PAVSNMLLEI579 GGLEFSACPF589 SGWYMGTEIG599 VRDYCDNSRY609 NILEEVAKKM 619 NLDMRKTSSL629 WKDQALVEIN639 IAVLYSFQSD649 KVTIVDHHSA659 TESFIKHMEN 669 EYRCRGGCPA679 DWVWIVPPMS689 GSITPVFHQE699 MLNYRLTPSF709 EYQPDPWNTH 719 VWK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .BY7 or .BY72 or .BY73 or :3BY7;style chemicals stick;color identity;select .A:482 or .A:483 or .A:486 or .A:502 or .A:503 or .A:570 or .A:572 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:598 or .A:601 or .A:602 or .A:608; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 7-[3-(Aminomethyl)-4-ethoxyphenyl]-4-methylquinolin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 7-(3-(Aminomethyl)-4-ethoxyphenyl)-4-methylquinolin-2-amine | PDB:6PNF | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [5] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPSDVATKDQ358 LFPLAKEFID 368 QYYSSIKRFG378 SKAHMERLEE388 VNKEIDTTST398 YQLKDTELIY408 GAKHAWRNAS 418 RCVGRIQWSK428 LQVFDARDCT438 TAHGMFNYIC448 NHVKYATNKG458 NLRSAITIFP 468 QRTDGKHDFR478 VWNSQLIRYA488 GYKQPDGSTL498 GDPANVQFTE508 ICIQQGWKPP 518 RGRFDVLPLL528 LQANGNDPEL538 FQIPPELVLE548 VPIRHPKFEW558 FKDLGLKWYG 568 LPAVSNMLLE578 IGGLEFSACP588 FSGWYMGTEI598 GVRDYCDNSR608 YNILEEVAKK 618 MNLDMRKTSS628 LWKDQALVEI638 NIAVLYSFQS648 DKVTIVDHHS658 ATESFIKHME 668 NEYRCRGGCP678 ADWVWIVPPM688 SGSITPVFHQ698 EMLNYRLTPS708 FEYQPDPWNT 718 HVWK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OSJ or .OSJ2 or .OSJ3 or :3OSJ;style chemicals stick;color identity;select .A:341 or .A:570 or .A:572 or .A:574 or .A:575 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:683 or .A:711; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 7-[5-(Aminomethyl)pyridin-3-yl]-4-methylquinolin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 7-(5-(Aminomethyl)pyridin-3-yl)-4-methylquinolin-2-amine | PDB:6PNE | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [5] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPDVATKDQL359 FPLAKEFIDQ 369 YYSSIKRFGS379 KAHMERLEEV389 NKEIDTTSTY399 QLKDTELIYG409 AKHAWRNASR 419 CVGRIQWSKL429 QVFDARDCTT439 AHGMFNYICN449 HVKYATNKGN459 LRSAITIFPQ 469 RTDGKHDFRV479 WNSQLIRYAG489 YKQPDGSTLG499 DPANVQFTEI509 CIQQGWKPPR 519 GRFDVLPLLL529 QANGNDPELF539 QIPPELVLEV549 PIRHPKFEWF559 KDLGLKWYGL 569 PAVSNMLLEI579 GGLEFSACPF589 SGWYMGTEIG599 VRDYCDNSRY609 NILEEVAKKM 619 NLDMRKTSSL629 WKDQALVEIN639 IAVLYSFQSD649 KVTIVDHHSA659 TESFIKHMEN 669 EYRCRGGCPA679 DWVWIVPPMS689 GSITPVFHQE699 MLNYRLTPSF709 EYQPDPWNTH 719 VWK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OUA or .OUA2 or .OUA3 or :3OUA;style chemicals stick;color identity;select .A:483 or .A:486 or .A:570 or .A:572 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:602 or .A:608 or .A:683; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-(2-{[(2-Amino-4-Methylquinolin-7-Yl)methyl]amino}ethyl)-2-Methylbenzonitrile | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase heme domain in complex with 4-(2-(((2-Amino-4-methylquinolin-7-yl)methyl)amino)ethyl)-2-methylbenzonitrile | PDB:5VV5 | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | Yes | [7] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPSPEDVATK356 DQLFPLAKEF 366 IDQYYSSIKR376 FGSKAHMERL386 EEVNKEIDTT396 STYQLKDTEL406 IYGAKHAWRN 416 ASRCVGRIQW426 SKLQVFDARD436 CTTAHGMFNY446 ICNHVKYATN456 KGNLRSAITI 466 FPQRTDGKHD476 FRVWNSQLIR486 YAGYKQPDGS496 TLGDPANVQF506 TEICIQQGWK 516 PPRGRFDVLP526 LLLQANGNDP536 ELFQIPPELV546 LEVPIRHPKF556 EWFKDLGLKW 566 YGLPAVSNML576 LEIGGLEFSA586 CPFSGWYMGT596 EIGVRDYCDN606 SRYNILEEVA 616 KKMNLDMRKT626 SSLWKDQALV636 EINIAVLYSF646 QSDKVTIVDH656 HSATESFIKH 666 MENEYRCRGG676 CPADWVWIVP686 PMSGSITPVF696 HQEMLNYRLT706 PSFEYQPDPW 716 NTHVWK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9OJ or .9OJ2 or .9OJ3 or :39OJ;style chemicals stick;color identity;select .A:341 or .A:342 or .A:570 or .A:572 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:683 or .A:711; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-(2-{3-Fluoro-5-[3-(methylamino)prop-1-yn-1-yl]phenyl}ethyl)-4-methylpyridin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(3-fluoro-5-(3-(methylamino)prop-1-yn-1-yl)phenethyl)-4-methylpyridin-2-amine | PDB:6NG1 | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | Yes | [6] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPDVATKDQL359 FPLAKEFIDQ 369 YYSSIKRFGS379 KAHMERLEEV389 NKEIDTTSTY399 QLKDTELIYG409 AKHAWRNASR 419 CVGRIQWSKL429 QVFDARDCTT439 AHGMFNYICN449 HVKYATNKGN459 LRSAITIFPQ 469 RTDGKHDFRV479 WNSQLIRYAG489 YKQPDGSTLG499 DPANVQFTEI509 CIQQGWKPPR 519 GRFDVLPLLL529 QANGNDPELF539 QIPPELVLEV549 PIRHPKFEWF559 KDLGLKWYGL 569 PAVSNMLLEI579 GGLEFSACPF589 SGWYMGTEIG599 VRDYCDNSRY609 NILEEVAKKM 619 NLDMRKTSSL629 WKDQALVEIN639 IAVLYSFQSD649 KVTIVDHHSA659 TESFIKHMEN 669 EYRCRGGCPA679 DWVWIVPPMS689 GSITPVFHQE699 MLNYRLTPSF709 EYQPDPWNTH 719 VWK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KLY or .KLY2 or .KLY3 or :3KLY;style chemicals stick;color identity;select .A:341 or .A:483 or .A:485 or .A:486 or .A:567 or .A:570 or .A:571 or .A:572 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:683 or .A:711; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 7-[({2-[4-(Dimethylamino)phenyl]ethyl}amino)methyl]quinolin-2-Amine | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase heme domain in complex with 7-(((4-(Dimethylamino)phenethyl)amino)methyl)quinolin-2-amine | PDB:5VUY | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | Yes | [7] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPDVATKDQL359 FPLAKEFIDQ 369 YYSSIKRFGS379 KAHMERLEEV389 NKEIDTTSTY399 QLKDTELIYG409 AKHAWRNASR 419 CVGRIQWSKL429 QVFDARDCTT439 AHGMFNYICN449 HVKYATNKGN459 LRSAITIFPQ 469 RTDGKHDFRV479 WNSQLIRYAG489 YKQPDGSTLG499 DPANVQFTEI509 CIQQGWKPPR 519 GRFDVLPLLL529 QANGNDPELF539 QIPPELVLEV549 PIRHPKFEWF559 KDLGLKWYGL 569 PAVSNMLLEI579 GGLEFSACPF589 SGWYMGTEIG599 VRDYCDNSRY609 NILEEVAKKM 619 NLDMRKTSSL629 WKDQALVEIN639 IAVLYSFQSD649 KVTIVDHHSA659 TESFIKHMEN 669 EYRCRGGCPA679 DWVWIVPPMS689 GSITPVFHQE699 MLNYRLTPSF709 EYQPDPWNTH 719 VWK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P64 or .P642 or .P643 or :3P64;style chemicals stick;color identity;select .A:341 or .A:342 or .A:483 or .A:570 or .A:572 or .A:589 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:683 or .A:711; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 7-[3-(Aminomethyl)phenyl]-4-methylquinolin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 7-(3-(2-Aminoethyl)phenyl)-4-methylquinolin-2-amine | PDB:6PNC | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | Yes | [5] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPSQHARRPE351 DVATKDQLFP 361 LAKEFIDQYY371 SSIKRFGSKA381 HMERLEEVNK391 EIDTTSTYQL401 KDTELIYGAK 411 HAWRNASRCV421 GRIQWSKLQV431 FDARDCTTAH441 GMFNYICNHV451 KYATNKGNLR 461 SAITIFPQRT471 DGKHDFRVWN481 SQLIRYAGYK491 QPDGSTLGDP501 ANVQFTEICI 511 QQGWKPPRGR521 FDVLPLLLQA531 NGNDPELFQI541 PPELVLEVPI551 RHPKFEWFKD 561 LGLKWYGLPA571 VSNMLLEIGG581 LEFSACPFSG591 WYMGTEIGVR601 DYCDNSRYNI 611 LEEVAKKMNL621 DMRKTSSLWK631 DQALVEINIA641 VLYSFQSDKV651 TIVDHHSATE 661 SFIKHMENEY671 RCRGGCPADW681 VWIVPPMSGS691 ITPVFHQEML701 NYRLTPSFEY 711 QPDPWNTHVW721 K
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OUG or .OUG2 or .OUG3 or :3OUG;style chemicals stick;color identity;select .A:483 or .A:486 or .A:570 or .A:572 or .A:575 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:683 or .A:711; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-[2-(2,3-difluoro-5-{2-[(2S)-1-methylazetidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with (S)-6-(2,3-difluoro-5-(2-(1-methylazetidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine | PDB:6NHC | ||||
| Method | X-ray diffraction | Resolution | 2.16 Å | Mutation | Yes | [6] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPSPEDVATK356 DQLFPLAKEF 366 IDQYYSSIKR376 FGSKAHMERL386 EEVNKEIDTT396 STYQLKDTEL406 IYGAKHAWRN 416 ASRCVGRIQW426 SKLQVFDARD436 CTTAHGMFNY446 ICNHVKYATN456 KGNLRSAITI 466 FPQRTDGKHD476 FRVWNSQLIR486 YAGYKQPDGS496 TLGDPANVQF506 TEICIQQGWK 516 PPRGRFDVLP526 LLLQANGNDP536 ELFQIPPELV546 LEVPIRHPKF556 EWFKDLGLKW 566 YGLPAVSNML576 LEIGGLEFSA586 CPFSGWYMGT596 EIGVRDYCDN606 SRYNILEEVA 616 KKMNLDMRKT626 SSLWKDQALV636 EINIAVLYSF646 QSDKVTIVDH656 HSATESFIKH 666 MENEYRCRGG676 CPADWVWIVP686 PMSGSITPVF696 HQEMLNYRLT706 PSFEYQPDPW 716 NTHVWK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KNV or .KNV2 or .KNV3 or :3KNV;style chemicals stick;color identity;select .A:483 or .A:566 or .A:567 or .A:570 or .A:571 or .A:572 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:601 or .A:602 or .A:608 or .A:683; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-(2-{[(2-Aminoquinolin-7-Yl)methyl]amino}ethyl)benzonitrile | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase heme domain in complex with 4-(2-(((2-Aminoquinolin-7-yl)methyl)amino)ethyl)benzonitrile | PDB:5VV3 | ||||
| Method | X-ray diffraction | Resolution | 2.18 Å | Mutation | Yes | [7] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPDVATKDQL359 FPLAKEFIDQ 369 YYSSIKRFGS379 KAHMERLEEV389 NKEIDTTSTY399 QLKDTELIYG409 AKHAWRNASR 419 CVGRIQWSKL429 QVFDARDCTT439 AHGMFNYICN449 HVKYATNKGN459 LRSAITIFPQ 469 RTDGKHDFRV479 WNSQLIRYAG489 YKQPDGSTLG499 DPANVQFTEI509 CIQQGWKPPR 519 GRFDVLPLLL529 QANGNDPELF539 QIPPELVLEV549 PIRHPKFEWF559 KDLGLKWYGL 569 PAVSNMLLEI579 GGLEFSACPF589 SGWYMGTEIG599 VRDYCDNSRY609 NILEEVAKKM 619 NLDMRKTSSL629 WKDQALVEIN639 IAVLYSFQSD649 KVTIVDHHSA659 TESFIKHMEN 669 EYRCRGGCPA679 DWVWIVPPMS689 GSITPVFHQE699 MLNYRLTPSF709 EYQPDPWNTH 719 VWK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .P94 or .P942 or .P943 or :3P94;style chemicals stick;color identity;select .A:341 or .A:342 or .A:570 or .A:572 or .A:589 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:683 or .A:711; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 3-[(2-Amino-4-Methylquinolin-7-Yl)methoxy]-5-[(Methylamino)methyl]benzonitrile | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase heme domain in complex with 3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-((methylamino)methyl)benzonitrile | PDB:5UO3 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [9] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPDVATKDQL359 FPLAKEFIDQ 369 YYSSIKRFGS379 KAHMERLEEV389 NKEIDTTSTY399 QLKDTELIYG409 AKHAWRNASR 419 CVGRIQWSKL429 QVFDARDCTT439 AHGMFNYICN449 HVKYATNKGN459 LRSAITIFPQ 469 RTDGKHDFRV479 WNSQLIRYAG489 YKQPDGSTLG499 DPANVQFTEI509 CIQQGWKPPR 519 GRFDVLPLLL529 QANGNDPELF539 QIPPELVLEV549 PIRHPKFEWF559 KDLGLKWYGL 569 PAVSNMLLEI579 GGLEFSACPF589 SGWYMGTEIG599 VRDYCDNSRY609 NILEEVAKKM 619 NLDMRKTSSL629 WKDQALVEIN639 IAVLYSFQSD649 KVTIVDHHSA659 TESFIKHMEN 669 EYRCRGGCPA679 DWVWIVPPMS689 GSITPVFHQE699 MLNYRLTPSF709 EYQPDPWNTH 719 VWK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .8EY or .8EY2 or .8EY3 or :38EY;style chemicals stick;color identity;select .A:302 or .A:303 or .A:304 or .A:323 or .A:341 or .A:570 or .A:572 or .A:574 or .A:575 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:683 or .A:711; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-Methyl-6-(2-(5-(3-(Methylamino)propyl)pyridin-3-Yl)ethyl)pyridin-2-Amine | Ligand Info | |||||
| Structure Description | Structure of human nNOS R354A G357D mutant heme domain in complex with 4-methyl-6-(2-(5-(3-(methylamino)propyl)pyridin-3-yl)ethyl) pyridin-2-amine | PDB:5FVW | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [12] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPDVATKDQL359 FPLAKEFIDQ 369 YYSSIKRFGS379 KAHMERLEEV389 NKEIDTTSTY399 QLKDTELIYG409 AKHAWRNASR 419 CVGRIQWSKL429 QVFDARDCTT439 AHGMFNYICN449 HVKYATNKGN459 LRSAITIFPQ 469 RTDGKHDFRV479 WNSQLIRYAG489 YKQPDGSTLG499 DPANVQFTEI509 CIQQGWKPPR 519 GRFDVLPLLL529 QANGNDPELF539 QIPPELVLEV549 PIRHPKFEWF559 KDLGLKWYGL 569 PAVSNMLLEI579 GGLEFSACPF589 SGWYMGTEIG599 VRDYCDNSRY609 NILEEVAKKM 619 NLDMRKTSSL629 WKDQALVEIN639 IAVLYSFQSD649 KVTIVDHHSA659 TESFIKHMEN 669 EYRCRGGCPA679 DWVWIVPPMS689 GSITPVFHQE699 MLNYRLTPSF709 EYQPDPWNTH 719 VWK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W66 or .W662 or .W663 or :3W66;style chemicals stick;color identity;select .A:483 or .A:485 or .A:486 or .A:567 or .A:570 or .A:571 or .A:572 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:602 or .A:683; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 7-[[5-[(Methylideneamino)methyl]pyridin-3-yl]oxymethyl]quinolin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human nNOS R354A G357D mutant heme domain in complex with 7-(((5-((Methylamino)methyl)pyridin-3-yl)oxy)methyl)quinolin-2- amine | PDB:5ADI | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [10] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPDVATKDQL359 FPLAKEFIDQ 369 YYSSIKRFGS379 KAHMERLEEV389 NKEIDTTSTY399 QLKDTELIYG409 AKHAWRNASR 419 CVGRIQWSKL429 QVFDARDCTT439 AHGMFNYICN449 HVKYATNKGN459 LRSAITIFPQ 469 RTDGKHDFRV479 WNSQLIRYAG489 YKQPDGSTLG499 DPANVQFTEI509 CIQQGWKPPR 519 GRFDVLPLLL529 QANGNDPELF539 QIPPELVLEV549 PIRHPKFEWF559 KDLGLKWYGL 569 PAVSNMLLEI579 GGLEFSACPF589 SGWYMGTEIG599 VRDYCDNSRY609 NILEEVAKKM 619 NLDMRKTSSL629 WKDQALVEIN639 IAVLYSFQSD649 KVTIVDHHSA659 TESFIKHMEN 669 EYRCRGGCPA679 DWVWIVPPMS689 GSITPVFHQE699 MLNYRLTPSF709 EYQPDPWNTH 719 VWK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TUE or .TUE2 or .TUE3 or :3TUE;style chemicals stick;color identity;select .A:341 or .A:570 or .A:572 or .A:574 or .A:575 or .A:589 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:683 or .A:711; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-Methyl-6-(2-(5-(4-Methylpiperazin-1-Yl)pyridin-3-Yl)ethyl)pyridin-2-Amine | Ligand Info | |||||
| Structure Description | Structure of human nNOS R354A G357D mutant heme domain in complex with 4-methyl-6-(2-(5-(4-methylpiperazin-1-yl)pyridin-3-yl)ethyl) pyridin-2-amine | PDB:5FVU | ||||
| Method | X-ray diffraction | Resolution | 2.22 Å | Mutation | Yes | [12] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPDVATKDQL359 FPLAKEFIDQ 369 YYSSIKRFGS379 KAHMERLEEV389 NKEIDTTSTY399 QLKDTELIYG409 AKHAWRNASR 419 CVGRIQWSKL429 QVFDARDCTT439 AHGMFNYICN449 HVKYATNKGN459 LRSAITIFPQ 469 RTDGKHDFRV479 WNSQLIRYAG489 YKQPDGSTLG499 DPANVQFTEI509 CIQQGWKPPR 519 GRFDVLPLLL529 QANGNDPELF539 QIPPELVLEV549 PIRHPKFEWF559 KDLGLKWYGL 569 PAVSNMLLEI579 GGLEFSACPF589 SGWYMGTEIG599 VRDYCDNSRY609 NILEEVAKKM 619 NLDMRKTSSL629 WKDQALVEIN639 IAVLYSFQSD649 KVTIVDHHSA659 TESFIKHMEN 669 EYRCRGGCPA679 DWVWIVPPMS689 GSITPVFHQE699 MLNYRLTPSF709 EYQPDPWNTH 719 VWK
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W64 or .W642 or .W643 or :3W64;style chemicals stick;color identity;select .A:483 or .A:485 or .A:486 or .A:567 or .A:570 or .A:571 or .A:572 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:602 or .A:608; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 6-(2-(5-(3-(Dimethylamino)propyl)pyridin-3-Yl)ethyl)-4-Methylpyridin-2-Amine | Ligand Info | |||||
| Structure Description | Structure of human nNOS R354A G357D mutant heme domain in complex with with 6-(2-(5-(3-(DIMETHYLAMINO)PROPYL) PYRIDIN-3-YL)ETHYL)-4-METHYLPYRIDIN-2-AMINE | PDB:5FVX | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [12] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPDVATKDQL359 FPLAKEFIDQ 369 YYSSIKRFGS379 KAHMERLEEV389 NKEIDTTSTY399 QLKDTELIYG409 AKHAWRNASR 419 CVGRIQWSKL429 QVFDARDCTT439 AHGMFNYICN449 HVKYATNKGN459 LRSAITIFPQ 469 RTDGKHDFRV479 WNSQLIRYAG489 YKQPDGSTLG499 DPANVQFTEI509 CIQQGWKPPR 519 GRFDVLPLLL529 QANGNDPELF539 QIPPELVLEV549 PIRHPKFEWF559 KDLGLKWYGL 569 PAVSNMLLEI579 GGLEFSACPF589 SGWYMGTEIG599 VRDYCDNSRY609 NILEEVAKKM 619 NLDMRKTSSL629 WKDQALVEIN639 IAVLYSFQSD649 KVTIVDHHSA659 TESFIKHMEN 669 EYRCRGGCPA679 DWVWIVPPMS689 GSITPVFHQE699 MLNYRLTPSF709 EYQPDPWNTH 719 VWK
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W67 or .W672 or .W673 or :3W67;style chemicals stick;color identity;select .A:341 or .A:483 or .A:485 or .A:486 or .A:567 or .A:570 or .A:571 or .A:572 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:602 or .A:683; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 7-[({[4-(Dimethylamino)phenyl]methyl}amino)methyl]quinolin-2-Amine | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase heme domain in complex with 7-(((4-(Dimethylamino)benzyl)amino)methyl)quinolin-2-amine | PDB:5VUX | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [7] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPDVATKDQL359 FPLAKEFIDQ 369 YYSSIKRFGS379 KAHMERLEEV389 NKEIDTTSTY399 QLKDTELIYG409 AKHAWRNASR 419 CVGRIQWSKL429 QVFDARDCTT439 AHGMFNYICN449 HVKYATNKGN459 LRSAITIFPQ 469 RTDGKHDFRV479 WNSQLIRYAG489 YKQPDGSTLG499 DPANVQFTEI509 CIQQGWKPPR 519 GRFDVLPLLL529 QANGNDPELF539 QIPPELVLEV549 PIRHPKFEWF559 KDLGLKWYGL 569 PAVSNMLLEI579 GGLEFSACPF589 SGWYMGTEIG599 VRDYCDNSRY609 NILEEVAKKM 619 NLDMRKTSSL629 WKDQALVEIN639 IAVLYSFQSD649 KVTIVDHHSA659 TESFIKHMEN 669 EYRCRGGCPA679 DWVWIVPPMS689 GSITPVFHQE699 MLNYRLTPSF709 EYQPDPWNTH 719 VWK
|
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9P1 or .9P12 or .9P13 or :39P1;style chemicals stick;color identity;select .A:341 or .A:342 or .A:483 or .A:570 or .A:572 or .A:589 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:683 or .A:711; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 7-{3-(Aminomethyl)-4-[(1,3-thiazol-5-yl)methoxy]phenyl}-4-methylquinolin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 7-(3-(Aminomethyl)-4-(thiazol-5-ylmethoxy)phenyl)-4-methylquinolin-2-amine | PDB:6POT | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [5] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPRPEDVATK356 DQLFPLAKEF 366 IDQYYSSIKR376 FGSKAHMERL386 EEVNKEIDTT396 STYQLKDTEL406 IYGAKHAWRN 416 ASRCVGRIQW426 SKLQVFDARD436 CTTAHGMFNY446 ICNHVKYATN456 KGNLRSAITI 466 FPQRTDGKHD476 FRVWNSQLIR486 YAGYKQPDGS496 TLGDPANVQF506 TEICIQQGWK 516 PPRGRFDVLP526 LLLQANGNDP536 ELFQIPPELV546 LEVPIRHPKF556 EWFKDLGLKW 566 YGLPAVSNML576 LEIGGLEFSA586 CPFSGWYMGT596 EIGVRDYCDN606 SRYNILEEVA 616 KKMNLDMRKT626 SSLWKDQALV636 EINIAVLYSF646 QSDKVTIVDH656 HSATESFIKH 666 MENEYRCRGG676 CPADWVWIVP686 PMSGSITPVF696 HQEMLNYRLT706 PSFEYQPDPW 716 NTHVWK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OU7 or .OU72 or .OU73 or :3OU7;style chemicals stick;color identity;select .A:341 or .A:342 or .A:482 or .A:570 or .A:572 or .A:574 or .A:575 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:683 or .A:711; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 7-[3-(2-Aminoethyl)phenyl]-4-methylquinolin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 7-(3-(2-Aminoethyl)phenyl)-4-methylquinolin-2-amine | PDB:6PND | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | Yes | [5] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPEDVATKDQ358 LFPLAKEFID 368 QYYSSIKRFG378 SKAHMERLEE388 VNKEIDTTST398 YQLKDTELIY408 GAKHAWRNAS 418 RCVGRIQWSK428 LQVFDARDCT438 TAHGMFNYIC448 NHVKYATNKG458 NLRSAITIFP 468 QRTDGKHDFR478 VWNSQLIRYA488 GYKQPDGSTL498 GDPANVQFTE508 ICIQQGWKPP 518 RGRFDVLPLL528 LQANGNDPEL538 FQIPPELVLE548 VPIRHPKFEW558 FKDLGLKWYG 568 LPAVSNMLLE578 IGGLEFSACP588 FSGWYMGTEI598 GVRDYCDNSR608 YNILEEVAKK 618 MNLDMRKTSS628 LWKDQALVEI638 NIAVLYSFQS648 DKVTIVDHHS658 ATESFIKHME 668 NEYRCRGGCP678 ADWVWIVPPM688 SGSITPVFHQ698 EMLNYRLTPS708 FEYQPDPWNT 718 HVWK
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .OT4 or .OT42 or .OT43 or :3OT4;style chemicals stick;color identity;select .A:570 or .A:572 or .A:575 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:683 or .A:711; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: 6-(2-{3-[3-(Dimethylamino)propyl]-5-fluorophenyl}ethyl)-4-methylpyridin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(3-(3-(Dimethylamino)propyl)-5-fluorophenethyl)-4-methylpyridin-2-amine | PDB:6AV1 | ||||
| Method | X-ray diffraction | Resolution | 2.45 Å | Mutation | Yes | [8] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPDVATKDQL359 FPLAKEFIDQ 369 YYSSIKRFGS379 KAHMERLEEV389 NKEIDTTSTY399 QLKDTELIYG409 AKHAWRNASR 419 CVGRIQWSKL429 QVFDARDCTT439 AHGMFNYICN449 HVKYATNKGN459 LRSAITIFPQ 469 RTDGKHDFRV479 WNSQLIRYAG489 YKQPDGSTLG499 DPANVQFTEI509 CIQQGWKPPR 519 GRFDVLPLLL529 QANGNDPELF539 QIPPELVLEV549 PIRHPKFEWF559 KDLGLKWYGL 569 PAVSNMLLEI579 GGLEFSACPF589 SGWYMGTEIG599 VRDYCDNSRY609 NILEEVAKKM 619 NLDMRKTSSL629 WKDQALVEIN639 IAVLYSFQSD649 KVTIVDHHSA659 TESFIKHMEN 669 EYRCRGGCPA679 DWVWIVPPMS689 GSITPVFHQE699 MLNYRLTPSF709 EYQPDPWNTH 719 VWK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .W69 or .W692 or .W693 or :3W69;style chemicals stick;color identity;select .A:341 or .A:483 or .A:485 or .A:486 or .A:567 or .A:570 or .A:571 or .A:572 or .A:589 or .A:590 or .A:591 or .A:592 or .A:593 or .A:594 or .A:597 or .A:683 or .A:711; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| Ligand Name: N-{2-[2-(1h-Imidazol-1-Yl)pyrimidin-4-Yl]ethyl}-3-(Pyridin-3-Yl)propan-1-Amine | Ligand Info | |||||
| Structure Description | Structure of human nNOS R354A G357D mutant heme domain in complex with N-2-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)ethyl-3-(pyridin-3-yl) propan-1-amine | PDB:4V3U | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [4] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPSQHARRPE351 DVATKDQLFP 361 LAKEFIDQYY371 SSIKRFGSKA381 HMERLEEVNK391 EIDTTSTYQL401 KDTELIYGAK 411 HAWRNASRCV421 GRIQWSKLQV431 FDARDCTTAH441 GMFNYICNHV451 KYATNKGNLR 461 SAITIFPQRT471 DGKHDFRVWN481 SQLIRYAGYK491 QPDGSTLGDP501 ANVQFTEICI 511 QQGWKPPRGR521 FDVLPLLLQA531 NGNDPELFQI541 PPELVLEVPI551 RHPKFEWFKD 561 LGLKWYGLPA571 VSNMLLEIGG581 LEFSACPFSG591 WYMGTEIGVR601 DYCDNSRYNI 611 LEEVAKKMNL621 DMRKTSSLWK631 DQALVEINIA641 VLYSFQSDKV651 TIVDHHSATE 661 SFIKHMENEY671 RCRGGCPADW681 VWIVPPMSGS691 ITPVFHQEML701 NYRLTPSFEY 711 QPDPWNTHVW721
|
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EG8 or .EG82 or .EG83 or :3EG8;style chemicals stick;color identity;select .A:341 or .A:342 or .A:420 or .A:483 or .A:570 or .A:571 or .A:572 or .A:589 or .A:590 or .A:591 or .A:593 or .A:597 or .A:683; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structures of human constitutive nitric oxide synthases. Acta Crystallogr D Biol Crystallogr. 2014 Oct;70(Pt 10):2667-74. | ||||
| REF 2 | Structural Basis for Isoform Selective Nitric Oxide Synthase Inhibition by Thiophene-2-carboximidamides. Biochemistry. 2018 Nov 6;57(44):6319-6325. | ||||
| REF 3 | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors. Bioorg Med Chem. 2022 Sep 1;69:116878. | ||||
| REF 4 | Novel 2,4-disubstituted pyrimidines as potent, selective, and cell-permeable inhibitors of neuronal nitric oxide synthase. J Med Chem. 2015 Feb 12;58(3):1067-88. | ||||
| REF 5 | First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate. J Med Chem. 2020 May 14;63(9):4528-4554. | ||||
| REF 6 | Optimization of Blood-Brain Barrier Permeability with Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibitors Having a 2-Aminopyridine Scaffold. J Med Chem. 2019 Mar 14;62(5):2690-2707. | ||||
| REF 7 | Hydrophilic, Potent, and Selective 7-Substituted 2-Aminoquinolines as Improved Human Neuronal Nitric Oxide Synthase Inhibitors. J Med Chem. 2017 Aug 24;60(16):7146-7165. | ||||
| REF 8 | Improvement of Cell Permeability of Human Neuronal Nitric Oxide Synthase Inhibitors Using Potent and Selective 2-Aminopyridine-Based Scaffolds with a Fluorobenzene Linker. J Med Chem. 2017 Nov 22;60(22):9360-9375. | ||||
| REF 9 | Nitrile in the Hole: Discovery of a Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors. J Med Chem. 2017 May 11;60(9):3958-3978. | ||||
| REF 10 | Phenyl Ether- and Aniline-Containing 2-Aminoquinolines as Potent and Selective Inhibitors of Neuronal Nitric Oxide Synthase. J Med Chem. 2015 Nov 12;58(21):8694-712. | ||||
| REF 11 | 2-Aminopyridines with a Truncated Side Chain To Improve Human Neuronal Nitric Oxide Synthase Inhibitory Potency and Selectivity. J Med Chem. 2015 Jul 23;58(14):5548-60. | ||||
| REF 12 | Potent and Selective Human Neuronal Nitric Oxide Synthase Inhibition by Optimization of the 2-Aminopyridine-Based Scaffold with a Pyridine Linker. J Med Chem. 2016 May 26;59(10):4913-25. | ||||
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