Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T02703 | Target Info | |||
| Target Name | Nitric-oxide synthase inducible (NOS2) | ||||
| Synonyms | iNOS; Peptidyl-cysteine S-nitrosylase NOS2; Nitric oxide synthase, inducible; NOS2A; NOS type II; Inducible NOS; Inducible NO synthase; Hepatocyte NOS; HEP-NOS | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | NOS2 | ||||
| Biochemical Class | Paired donor oxygen oxidoreductase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Arginine | Ligand Info | |||||
| Structure Description | HUMAN INDUCIBLE NITRIC OXIDE SYNTHASE, ZN-BOUND, L-ARG COMPLEX | PDB:1NSI | ||||
| Method | X-ray diffraction | Resolution | 2.55 Å | Mutation | No | [1] |
| PDB Sequence |
RHVRIKNWGS
92 GMTFQDTLHH102 KAKGILTCRS112 KSCLGSIMTP122 KSLTRGPRDK132 PTPPDELLPQ 142 AIEFVNQYYG152 SFKEAKIEEH162 LARVEAVTKE172 IETTGTYQLT182 GDELIFATKQ 192 AWRNAPRCIG202 RIQWSNLQVF212 DARSCSTARE222 MFEHICRHVR232 YSTNNGNIRS 242 AITVFPQRSD252 GKHDFRVWNA262 QLIRYAGYQM272 PDGSIRGDPA282 NVEFTQLCID 292 LGWKPKYGRF302 DVVPLVLQAN312 GRDPELFEIP322 PDLVLEVAME332 HPKYEWFREL 342 ELKWYALPAV352 ANMLLEVGGL362 EFPGCPFNGW372 YMGTEIGVRD382 FCDVQRYNIL 392 EEVGRRMGLE402 THKLASLWKD412 QAVVEINIAV422 LHSFQKQNVT432 IMDHHSAAES 442 FMKYMQNEYR452 SRGGCPADWI462 WLVPPMSGSI472 TPVFHQEMLN482 YVLSPFYYYQ 492 VEAWKTHVWQ502
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| Ligand Name: Ethylisothiourea | Ligand Info | |||||
| Structure Description | HUMAN INDUCIBLE NITRIC OXIDE SYNTHASE WITH INHIBITOR | PDB:4NOS | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [2] |
| PDB Sequence |
RHVRIKNWGS
92 GMTFQDTLHH102 KAKGILTCRS112 KSCLGSIMTP122 KSLTRGPRDK132 PTPPDELLPQ 142 AIEFVNQYYG152 SFKEAKIEEH162 LARVEAVTKE172 IETTGTYQLT182 GDELIFATKQ 192 AWRNAPRCIG202 RIQWSNLQVF212 DARSCSTARE222 MFEHICRHVR232 YSTNNGNIRS 242 AITVFPQRSD252 GKHDFRVWNA262 QLIRYAGYQM272 PDGSIRGDPA282 NVEFTQLCID 292 LGWKPKYGRF302 DVVPLVLQAN312 GRDPELFEIP322 PDLVLEVAME332 HPKYEWFREL 342 ELKWYALPAV352 ANMLLEVGGL362 EFPGCPFNGW372 YMGTEIGVRD382 FCDVQRYNIL 392 EEVGRRMGLE402 THKLASLWKD412 QAVVEINIAV422 IHSFQKQNVT432 IMDHHSAAES 442 FMKYMQNEYR452 SRGGCPADWI462 WLVPPMSGSI472 TPVFHQEMLN482 YVLSPFYYYQ 492 VEAWKTHVWQ502 D
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: BH4 | Ligand Info | |||||
| Structure Description | Structure of human INOSOX with inhibitor AR-C95791 | PDB:3E7G | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [3] |
| PDB Sequence |
RHVRIKNWGS
92 GMTFQDTLHH102 KAKGILTCRS112 KSCLGSIMTP122 KSLTRGPRDK132 PTPPDELLPQ 142 AIEFVNQYYG152 SFKEAKIEEH162 LARVEAVTKE172 IETTGTYQLT182 GDELIFATKQ 192 AWRNAPRCIG202 RIQWSNLQVF212 DARSCSTARE222 MFEHICRHVR232 YSTNNGNIRS 242 AITVFPQRSD252 GKHDFRVWNA262 QLIRYAGYQM272 PDGSIRGDPA282 NVEFTQLCID 292 LGWKPKYGRF302 DVVPLVLQAN312 GRDPELFEIP322 PDLVLEVAME332 HPKYEWFREL 342 ELKWYALPAV352 ANMLLEVGGL362 EFPGCPFNGW372 YMGTEIGVRD382 FCDVQRYNIL 392 EEVGRRMGLE402 THKLASLWKD412 QAVVEINIAV422 LHSFQKQNVT432 IMDHHSAAES 442 FMKYMQNEYR452 SRGGCPADWI462 WLVPPMSGSI472 TPVFHQEMLN482 YVLSPFYYYQ 492 VEAWKTHVWQ502 D
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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 .H4B or .H4B2 or .H4B3 or :3H4B;style chemicals stick;color identity;select .A:118 or .A:119 or .A:120 or .A:381 or .A:462 or .A:463; color #00ffc7; 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: flavin mononucleotide | Ligand Info | |||||
| Structure Description | Human iNOS Reductase and Calmodulin Complex | PDB:3HR4 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [4] |
| PDB Sequence |
REIPLKVLVK
520 AVLFACMLMR530 KTMASRVRVT540 ILFATETGKS550 EALAWDLGAL560 FSCAFNPKVV 570 CMDKYRLSCL580 EEERLLLVVT590 STFGNGDCPG600 NGEKLKKSLF610 MLKELNNKFR 620 YAVFGLGSSM630 YPRFCAFAHD640 IDQKLSHLGA650 SQLTPMGEGD660 ELSGQEDAFR 670 SWAVQTFKAA680 CETFDVRGKQ690 HIQIPKLYT
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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 .FMN or .FMN2 or .FMN3 or :3FMN;style chemicals stick;color identity;select .A:544 or .A:545 or .A:546 or .A:547 or .A:548 or .A:549 or .A:550 or .A:591 or .A:592 or .A:593 or .A:594 or .A:595 or .A:596 or .A:626 or .A:627 or .A:628 or .A:631 or .A:633 or .A:634 or .A:635 or .A:636 or .A:661 or .A:665; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ALA544
4.436
THR545
2.428
GLU546
2.581
THR547
2.363
GLY548
3.054
LYS549
2.674
SER550
2.744
SER591
2.850
THR592
2.865
PHE593
3.479
GLY594
3.203
ASN595
4.322
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| Ligand Name: (R)-6-(3-Amino-2-(5-(2-(6-Amino-4-Methylpyridin-2-Yl)ethyl)pyridin-3-Yl)propyl)-4-Methylpyridin-2-Amine | Ligand Info | |||||
| Structure Description | Structure of human iNOS heme domain in complex with (R)-6-(3-AMINO-2-(5-(2-(6-AMINO-4- METHYLPYRIDIN-2-YL)ETHYL)PYRIDIN-3-YL)PROPYL)-4- METHYLPYRIDIN-2-AMINE | PDB:4CX7 | ||||
| Method | X-ray diffraction | Resolution | 3.16 Å | Mutation | No | [5] |
| PDB Sequence |
RHVRIKNWGS
92 GMTFQDTLHH102 KAKGICLGSI119 MTPKSLTRGP129 RDKPTPPDEL139 LPQAIEFVNQ 149 YYGSFKEAKI159 EEHLARVEAV169 TKEIETTGTY179 QLTGDELIFA189 TKQAWRNAPR 199 CIGRIQWSNL209 QVFDARSCST219 AREMFEHICR229 HVRYSTNNGN239 IRSAITVFPQ 249 RSDGKHDFRV259 WNAQLIRYAG269 YQMPDGSIRG279 DPANVEFTQL289 CIDLGWKPKY 299 GRFDVVPLVL309 QANGRDPELF319 EIPPDLVLEV329 AMEHPKYEWF339 RELELKWYAL 349 PAVANMLLEV359 GGLEFPGCPF369 NGWYMGTEIG379 VRDFCDVQRY389 NILEEVGRRM 399 GLETHKLASL409 WKDQAVVEIN419 IAVLHSFQKQ429 NVTIMDHHSA439 AESFMKYMQN 449 EYRSRGGCPA459 DWIWLVPPMS469 GSITPVFHQE479 MLNYVLSPFY489 YYQVEAWKTH 499 VWQD
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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 .S71 or .S712 or .S713 or :3S71;style chemicals stick;color identity;select .A:120 or .A:121 or .A:199 or .A:263 or .A:266 or .A:350 or .A:352 or .A:369 or .A:370 or .A:371 or .A:372 or .A:373 or .A:374 or .A:377 or .A:463 or .A:491; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4a-Carbinolamine tetrahydrobiopterin | Ligand Info | |||||
| Structure Description | HUMAN INDUCIBLE NITRIC OXIDE SYNTHASE WITH INHIBITOR | PDB:4NOS | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [2] |
| PDB Sequence |
RHVRIKNWGS
92 GMTFQDTLHH102 KAKGILTCRS112 KSCLGSIMTP122 KSLTRGPRDK132 PTPPDELLPQ 142 AIEFVNQYYG152 SFKEAKIEEH162 LARVEAVTKE172 IETTGTYQLT182 GDELIFATKQ 192 AWRNAPRCIG202 RIQWSNLQVF212 DARSCSTARE222 MFEHICRHVR232 YSTNNGNIRS 242 AITVFPQRSD252 GKHDFRVWNA262 QLIRYAGYQM272 PDGSIRGDPA282 NVEFTQLCID 292 LGWKPKYGRF302 DVVPLVLQAN312 GRDPELFEIP322 PDLVLEVAME332 HPKYEWFREL 342 ELKWYALPAV352 ANMLLEVGGL362 EFPGCPFNGW372 YMGTEIGVRD382 FCDVQRYNIL 392 EEVGRRMGLE402 THKLASLWKD412 QAVVEINIAV422 IHSFQKQNVT432 IMDHHSAAES 442 FMKYMQNEYR452 SRGGCPADWI462 WLVPPMSGSI472 TPVFHQEMLN482 YVLSPFYYYQ 492 VEAWKTHVWQ502 D
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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 .H2B or .H2B2 or .H2B3 or :3H2B;style chemicals stick;color identity;select .A:118 or .A:119 or .A:120 or .A:381 or .A:462 or .A:463; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Ethyl 4-[(4-methylpyridin-2-yl)amino]piperidine-1-carboxylate | Ligand Info | |||||
| Structure Description | Structure of human INOSOX with inhibitor AR-C95791 | PDB:3E7G | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [3] |
| PDB Sequence |
RHVRIKNWGS
92 GMTFQDTLHH102 KAKGILTCRS112 KSCLGSIMTP122 KSLTRGPRDK132 PTPPDELLPQ 142 AIEFVNQYYG152 SFKEAKIEEH162 LARVEAVTKE172 IETTGTYQLT182 GDELIFATKQ 192 AWRNAPRCIG202 RIQWSNLQVF212 DARSCSTARE222 MFEHICRHVR232 YSTNNGNIRS 242 AITVFPQRSD252 GKHDFRVWNA262 QLIRYAGYQM272 PDGSIRGDPA282 NVEFTQLCID 292 LGWKPKYGRF302 DVVPLVLQAN312 GRDPELFEIP322 PDLVLEVAME332 HPKYEWFREL 342 ELKWYALPAV352 ANMLLEVGGL362 EFPGCPFNGW372 YMGTEIGVRD382 FCDVQRYNIL 392 EEVGRRMGLE402 THKLASLWKD412 QAVVEINIAV422 LHSFQKQNVT432 IMDHHSAAES 442 FMKYMQNEYR452 SRGGCPADWI462 WLVPPMSGSI472 TPVFHQEMLN482 YVLSPFYYYQ 492 VEAWKTHVWQ502 D
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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 .AT2 or .AT22 or .AT23 or :3AT2;style chemicals stick;color identity;select .A:263 or .A:265 or .A:266 or .A:280 or .A:346 or .A:347 or .A:350 or .A:351 or .A:352 or .A:369 or .A:370 or .A:371 or .A:372 or .A:373 or .A:377 or .A:382 or .A:388; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Ferroheme c(2-) | Ligand Info | |||||
| Structure Description | Structure of double mutant of human iNOS oxygenase domain with bound immidazole | PDB:3EJ8 | ||||
| Method | X-ray diffraction | Resolution | 2.55 Å | Mutation | Yes | [3] |
| PDB Sequence |
RHVRIKNWGS
92 GMTFQDTLHH102 KAKGILTCRS112 KSCLGSIMTP122 KSLTRGPRDK132 PTPPDELLPQ 142 AIEFVNQYYG152 SFKEAKIEEH162 LARVEAVTKE172 IETTGTYQLT182 GDELIFATKQ 192 AWRNAPRCIG202 RIQWSNLQVF212 DARSCSTARE222 MFEHICRHVR232 YSTNNGNIRS 242 AITVFPQRSD252 GKHDFRVWNA262 QLIRYAGYQM272 PDGSIRGDPA282 NVEITQLCID 292 LGWKPKYGRF302 DVLPLVLQAN312 GRDPELFEIP322 PDLVLEVAME332 HPKYEWFREL 342 ELKWYALPAV352 ANMLLEVGGL362 EFPGCPFNGW372 YMGTEIGVRD382 FCDVQRYNIL 392 EEVGRRMGLE402 THKLASLWKD412 QAVVEINIAV422 LHSFQKQNVT432 IMDHHSAAES 442 FMKYMQNEYR452 SRGGCPADWI462 WLVPPMSGSI472 TPVFHQEMLN482 YVLSPFYYYQ 492 VEAWKTHVWQ502 D
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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 .HEC or .HEC2 or .HEC3 or :3HEC;style chemicals stick;color identity;select .A:190 or .A:194 or .A:197 or .A:199 or .A:200 or .A:201 or .A:202 or .A:205 or .A:209 or .A:242 or .A:355 or .A:369 or .A:370 or .A:371 or .A:372 or .A:373 or .A:374 or .A:377 or .A:381 or .A:463 or .A:489 or .A:491; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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THR190
4.221
TRP194
3.220
ALA197
4.254
ARG199
3.670
CYS200
2.532
ILE201
4.098
GLY202
3.942
GLN205
3.342
LEU209
3.724
SER242
3.446
MET355
3.855
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Crystal structures of zinc-free and -bound heme domain of human inducible nitric-oxide synthase. Implications for dimer stability and comparison with endothelial nitric-oxide synthase. J Biol Chem. 1999 Jul 23;274(30):21276-84. | ||||
| REF 2 | Structural characterization of nitric oxide synthase isoforms reveals striking active-site conservation. Nat Struct Biol. 1999 Mar;6(3):233-42. | ||||
| REF 3 | Anchored plasticity opens doors for selective inhibitor design in nitric oxide synthase. Nat Chem Biol. 2008 Nov;4(11):700-7. | ||||
| REF 4 | Regulation of Interdomain Interactions by CaM in Inducible Nitric Oxide Synthase | ||||
| REF 5 | The mobility of a conserved tyrosine residue controls isoform-dependent enzyme-inhibitor interactions in nitric oxide synthases. Biochemistry. 2014 Aug 19;53(32):5272-9. | ||||
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