Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T06046 | Target Info | |||
| Target Name | Nitric-oxide synthase endothelial (NOS3) | ||||
| Synonyms | Nitric oxide synthase, endothelial; NOSIII; NOS,type III; NOS type III; Endothelial nitric oxide synthase; Endothelial NOS; ENOS; EC-NOS; Constitutive NOS; CNOS | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | NOS3 | ||||
| Biochemical Class | Paired donor oxygen oxidoreductase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Arginine | Ligand Info | |||||
| Structure Description | Structure of human endothelial nitric oxide synthase heme domain with L-Arg bound | PDB:4D1O | ||||
| Method | X-ray diffraction | Resolution | 1.82 Å | Mutation | No | [1] |
| PDB Sequence |
FPRVKNWEVG
77 SITYDTLSAQ87 AQQDGPCTPR97 RCLGSLVFPA119 PEQLLSQARD129 FINQYYSSIK 139 RSGSQAHEQR149 LQEVEAEVAA159 TGTYQLRESE169 LVFGAKQAWR179 NAPRCVGRIQ 189 WGKLQVFDAR199 DCRSAQEMFT209 YICNHIKYAT219 NRGNLRSAIT229 VFPQRCPGRG 239 DFRIWNSQLV249 RYAGYRQQDG259 SVRGDPANVE269 ITELCIQHGW279 TPGNGRFDVL 289 PLLLQAPDEP299 PELFLLPPEL309 VLEVPLEHPT319 LEWFAALGLR329 WYALPAVSNM 339 LLEIGGLEFP349 AAPFSGWYMS359 TEIGTRNLCD369 PHRYNILEDV379 AVCMDLDTRT 389 TSSLWKDKAA399 VEINVAVLHS409 YQLAKVTIVD419 HHAATASFMK429 HLENEQKARG 439 GCPADWAWIV449 PPISGSLTPV459 FHQEMVNYFL469 SPAFRYQPDP479 W |
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| Ligand Name: Chlorzoxazone | Ligand Info | |||||
| Structure Description | human endothelial nitric oxide synthase with chlorzoxazone bound | PDB:1M9J | ||||
| Method | X-ray diffraction | Resolution | 2.43 Å | Mutation | No | [2] |
| PDB Sequence |
KFPRVKNWEV
76 GSITYDTLSA86 QAQQDGPCTP96 RRCLGSLVFP120 EQLLSQARDF130 INQYYSSIKR 140 SGSQAHEQRL150 QEVEAEVAAT160 GTYQLRESEL170 VFGAKQAWRN180 APRCVGRIQW 190 GKLQVFDARD200 CRSAQEMFTY210 ICNHIKYATN220 RGNLRSAITV230 FPQRCPGRGD 240 FRIWNSQLVR250 YAGYRQQDGS260 VRGDPANVEI270 TELCIQHGWT280 PGNGRFDVLP 290 LLLQAPDEPP300 ELFLLPPELV310 LEVPLEHPTL320 EWFAALGLRW330 YALPAVSNML 340 LEIGGLEFPA350 APFSGWYMST360 EIGTRNLCDP370 HRYNILEDVA380 VCMDLDTRTT 390 SSLWKDKAAV400 EINVAVLHSY410 QLAKVTIVDH420 HAATASFMKH430 LENEQKARGG 440 CPADWAWIVP450 PISGSLTPVF460 HQEMVNYFLS470 PAFRYQPDPW480 |
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| Ligand Name: BH4 | Ligand Info | |||||
| Structure Description | Structure of human endothelial nitric oxide synthase heme domain IN COMPLEX WITH 6-((((3S, 5R)-5-(((6-AMINO-4-METHYLPYRIDIN-2-YL)METHOXY) METHYL)PYRROLIDIN-3-YL)OXY) METHYL)-4-METHYLPYRIDIN-2-AMINE | PDB:4D1P | ||||
| Method | X-ray diffraction | Resolution | 1.73 Å | Mutation | No | [1] |
| PDB Sequence |
FPRVKNWEVG
77 SITYDTLSAQ87 AQQDGPCTPR97 RCLGSLVFPA119 PEQLLSQARD129 FINQYYSSIK 139 RSGSQAHEQR149 LQEVEAEVAA159 TGTYQLRESE169 LVFGAKQAWR179 NAPRCVGRIQ 189 WGKLQVFDAR199 DCRSAQEMFT209 YICNHIKYAT219 NRGNLRSAIT229 VFPQRCPGRG 239 DFRIWNSQLV249 RYAGYRQQDG259 SVRGDPANVE269 ITELCIQHGW279 TPGNGRFDVL 289 PLLLQAPDEP299 PELFLLPPEL309 VLEVPLEHPT319 LEWFAALGLR329 WYALPAVSNM 339 LLEIGGLEFP349 AAPFSGWYMS359 TEIGTRNLCD369 PHRYNILEDV379 AVCMDLDTRT 389 TSSLWKDKAA399 VEINVAVLHS409 YQLAKVTIVD419 HHAATASFMK429 HLENEQKARG 439 GCPADWAWIV449 PPISGSLTPV459 FHQEMVNYFL469 SPAFRYQPDP479 W |
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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:102 or .A:103 or .A:104 or .A:365 or .A:446 or .A:447; 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: N-Omega-Hydroxy-L-Arginine | Ligand Info | |||||
| Structure Description | HUMAN ENDOTHELIAL NITRIC OXIDE SYNTHASE WITH ARGININE SUBSTRATE | PDB:3NOS | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [3] |
| PDB Sequence |
KFPRVKNWEV
76 GSITYDTLSA86 QAQQDGPCTP96 RRCLGSLVFP106 RQLLSQARDF130 INQYYSSIKR 140 SGSQAHEQRL150 QEVEAEVAAT160 GTYQLRESEL170 VFGAKQAWRN180 APRCVGRIQW 190 GKLQVFDARD200 CRSAQEMFTY210 ICNHIKYATN220 RGNLRSAITV230 FPQRCPGRGD 240 FRIWNSQLVR250 YAGYRQQDGS260 VRGDPANVEI270 TELCIQHGWT280 PGNGRFDVLP 290 LLLQAPDEPP300 ELFLLPPELV310 LEVPLEHPTL320 EWFAALGLRW330 YALPAVSNML 340 LEIGGLEFPA350 APFSGWYMST360 EIGTRNLCDP370 HRYNILEDVA380 VCMDLDTRTT 390 SSLWKDKAAV400 EINVAVLHSY410 QLAKVTIVDH420 HAATASFMKH430 LENEQKARGG 440 CPADWAWIVP450 PISGSLTPVF460 HQEMVNYFLS470 PAFRYQPDPW480 |
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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 .HAR or .HAR2 or .HAR3 or :3HAR;style chemicals stick;color identity;select .A:247 or .A:250 or .A:330 or .A:331 or .A:334 or .A:336 or .A:353 or .A:354 or .A:355 or .A:356 or .A:357 or .A:361 or .A:362 or .A:366 or .A:372; 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-nitroindazole | Ligand Info | |||||
| Structure Description | human endothelial nitric oxide synthase with 6-nitroindazole bound | PDB:1M9M | ||||
| Method | X-ray diffraction | Resolution | 1.96 Å | Mutation | No | [2] |
| PDB Sequence |
KFPRVKNWEV
76 GSITYDTLSA86 QAQQDGPCTP96 RRCLGSLVFP120 EQLLSQARDF130 INQYYSSIKR 140 SGSQAHEQRL150 QEVEAEVAAT160 GTYQLRESEL170 VFGAKQAWRN180 APRCVGRIQW 190 GKLQVFDARD200 CRSAQEMFTY210 ICNHIKYATN220 RGNLRSAITV230 FPQRCPGRGD 240 FRIWNSQLVR250 YAGYRQQDGS260 VRGDPANVEI270 TELCIQHGWT280 PGNGRFDVLP 290 LLLQAPDEPP300 ELFLLPPELV310 LEVPLEHPTL320 EWFAALGLRW330 YALPAVSNML 340 LEIGGLEFPA350 APFSGWYMST360 EIGTRNLCDP370 HRYNILEDVA380 VCMDLDTRTT 390 SSLWKDKAAV400 EINVAVLHSY410 QLAKVTIVDH420 HAATASFMKH430 LENEQKARGG 440 CPADWAWIVP450 PISGSLTPVF460 HQEMVNYFLS470 PAFRYQPDPW480 |
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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 .6NI or .6NI2 or .6NI3 or :36NI;style chemicals stick;color identity;select .A:334 or .A:336 or .A:353 or .A:354 or .A:355 or .A:356 or .A:357 or .A:358 or .A:361; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-nitroindazole | Ligand Info | |||||
| Structure Description | human endothelial nitric oxide synthase with 5-nitroindazole bound | PDB:1M9Q | ||||
| Method | X-ray diffraction | Resolution | 2.01 Å | Mutation | No | [2] |
| PDB Sequence |
KFPRVKNWEV
76 GSITYDTLSA86 QAQQDGPCTP96 RRCLGSLVFP120 EQLLSQARDF130 INQYYSSIKR 140 SGSQAHEQRL150 QEVEAEVAAT160 GTYQLRESEL170 VFGAKQAWRN180 APRCVGRIQW 190 GKLQVFDARD200 CRSAQEMFTY210 ICNHIKYATN220 RGNLRSAITV230 FPQRCPGRGD 240 FRIWNSQLVR250 YAGYRQQDGS260 VRGDPANVEI270 TELCIQHGWT280 PGNGRFDVLP 290 LLLQAPDEPP300 ELFLLPPELV310 LEVPLEHPTL320 EWFAALGLRW330 YALPAVSNML 340 LEIGGLEFPA350 APFSGWYMST360 EIGTRNLCDP370 HRYNILEDVA380 VCMDLDTRTT 390 SSLWKDKAAV400 EINVAVLHSY410 QLAKVTIVDH420 HAATASFMKH430 LENEQKARGG 440 CPADWAWIVP450 PISGSLTPVF460 HQEMVNYFLS470 PAFRYQPDPW480 |
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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 .5NI or .5NI2 or .5NI3 or :35NI;style chemicals stick;color identity;select .A:334 or .A:336 or .A:353 or .A:355 or .A:356 or .A:357 or .A:358 or .A:361; 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-nitro-1H-indazole | Ligand Info | |||||
| Structure Description | Human Endothelial Nitric Oxide Synthase with 7-Nitroindazole Bound | PDB:1M9K | ||||
| Method | X-ray diffraction | Resolution | 2.01 Å | Mutation | No | [2] |
| PDB Sequence |
KFPRVKNWEV
76 GSITYDTLSA86 QAQQDGPCTP96 RRCLGSLVFP120 EQLLSQARDF130 INQYYSSIKR 140 SGSQAHEQRL150 QEVEAEVAAT160 GTYQLRESEL170 VFGAKQAWRN180 APRCVGRIQW 190 GKLQVFDARD200 CRSAQEMFTY210 ICNHIKYATN220 RGNLRSAITV230 FPQRCPGRGD 240 FRIWNSQLVR250 YAGYRQQDGS260 VRGDPANVEI270 TELCIQHGWT280 PGNGRFDVLP 290 LLLQAPDEPP300 ELFLLPPELV310 LEVPLEHPTL320 EWFAALGLRW330 YALPAVSNML 340 LEIGGLEFPA350 APFSGWYMST360 EIGTRNLCDP370 HRYNILEDVA380 VCMDLDTRTT 390 SSLWKDKAAV400 EINVAVLHSY410 QLAKVTIVDH420 HAATASFMKH430 LENEQKARGG 440 CPADWAWIVP450 PISGSLTPVF460 HQEMVNYFLS470 PAFRYQPDPW480 |
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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 .7NI or .7NI2 or .7NI3 or :37NI;style chemicals stick;color identity;select .A:334 or .A:336 or .A:353 or .A:354 or .A:355 or .A:356 or .A:357 or .A:358 or .A:361; 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-bromo-7-nitro-1H-indazole | Ligand Info | |||||
| Structure Description | human endothelial nitric oxide synthase with 3-Bromo-7-Nitroindazole bound | PDB:1M9R | ||||
| Method | X-ray diffraction | Resolution | 2.56 Å | Mutation | No | [2] |
| PDB Sequence |
KFPRVKNWEV
76 GSITYDTLSA86 QAQQDGPCTP96 RRCLGSLVFP120 EQLLSQARDF130 INQYYSSIKR 140 SGSQAHEQRL150 QEVEAEVAAT160 GTYQLRESEL170 VFGAKQAWRN180 APRCVGRIQW 190 GKLQVFDARD200 CRSAQEMFTY210 ICNHIKYATN220 RGNLRSAITV230 FPQRCPGRGD 240 FRIWNSQLVR250 YAGYRQQDGS260 VRGDPANVEI270 TELCIQHGWT280 PGNGRFDVLP 290 LLLQAPDEPP300 ELFLLPPELV310 LEVPLEHPTL320 EWFAALGLRW330 YALPAVSNML 340 LEIGGLEFPA350 APFSGWYMST360 EIGTRNLCDP370 HRYNILEDVA380 VCMDLDTRTT 390 SSLWKDKAAV400 EINVAVLHSY410 QLAKVTIVDH420 HAATASFMKH430 LENEQKARGG 440 CPADWAWIVP450 PISGSLTPVF460 HQEMVNYFLS470 PAFRYQPDPW480 |
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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 .INE or .INE2 or .INE3 or :3INE;style chemicals stick;color identity;select .A:72 or .A:74 or .A:334 or .A:335 or .A:336 or .A:353 or .A:354 or .A:355 or .A:356 or .A:357 or .A:358 or .A:361 or .A:445 or .A:460 or .A:461 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: 6-((((3s, 5r)-5-(((6-Amino-4-Methylpyridin-2-Yl)methoxy)methyl)pyrrolidin-3-Yl)oxy)methyl)-4-Methylpyridin-2-Amine | Ligand Info | |||||
| Structure Description | Structure of human endothelial nitric oxide synthase heme domain IN COMPLEX WITH 6-((((3S, 5R)-5-(((6-AMINO-4-METHYLPYRIDIN-2-YL)METHOXY) METHYL)PYRROLIDIN-3-YL)OXY) METHYL)-4-METHYLPYRIDIN-2-AMINE | PDB:4D1P | ||||
| Method | X-ray diffraction | Resolution | 1.73 Å | Mutation | No | [1] |
| PDB Sequence |
FPRVKNWEVG
77 SITYDTLSAQ87 AQQDGPCTPR97 RCLGSLVFPA119 PEQLLSQARD129 FINQYYSSIK 139 RSGSQAHEQR149 LQEVEAEVAA159 TGTYQLRESE169 LVFGAKQAWR179 NAPRCVGRIQ 189 WGKLQVFDAR199 DCRSAQEMFT209 YICNHIKYAT219 NRGNLRSAIT229 VFPQRCPGRG 239 DFRIWNSQLV249 RYAGYRQQDG259 SVRGDPANVE269 ITELCIQHGW279 TPGNGRFDVL 289 PLLLQAPDEP299 PELFLLPPEL309 VLEVPLEHPT319 LEWFAALGLR329 WYALPAVSNM 339 LLEIGGLEFP349 AAPFSGWYMS359 TEIGTRNLCD369 PHRYNILEDV379 AVCMDLDTRT 389 TSSLWKDKAA399 VEINVAVLHS409 YQLAKVTIVD419 HHAATASFMK429 HLENEQKARG 439 GCPADWAWIV449 PPISGSLTPV459 FHQEMVNYFL469 SPAFRYQPDP479 W |
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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 .Q16 or .Q162 or .Q163 or :3Q16;style chemicals stick;color identity;select .A:104 or .A:105 or .A:247 or .A:334 or .A:336 or .A:353 or .A:354 or .A:355 or .A:356 or .A:357 or .A:358 or .A:361 or .A:447 or .A:475; 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-(Aminomethyl)-4-(cyclopropylmethoxy)phenyl]-4-methylquinolin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-(cyclopropylmethoxy)phenyl)-4-methylquinolin-2-amine | PDB:6PP1 | ||||
| Method | X-ray diffraction | Resolution | 1.76 Å | Mutation | Yes | [4] |
| PDB Sequence |
FPRVKNWEVG
77 SITYDTLSAQ87 AQQDGPCTPR97 RCLGSLVFPR107 PEQLLSQARD129 FINQYYSSIK 139 RSGSQAHEQR149 LQEVEAEVAA159 TGTYQLRESE169 LVFGAKQAWR179 NAPRCVGRIQ 189 WGKLQVFDAR199 DCRSAQEMFT209 YICNHIKYAT219 NRGNLRSAIT229 VFPQRCPGRG 239 DFRIWNSQLV249 RYAGYRQQDG259 SVRGDPANVE269 ITELCIQHGW279 TPGNGRFDVL 289 PLLLQAPDEP299 PELFLLPPEL309 VLEVPLEHPT319 LEWFAALGLR329 WYALPAVSNM 339 LLEIGGLEFP349 AAPFSGWYMS359 TEIGTRNLCD369 PHRYNILEDV379 AVCMDLDTRT 389 TSSLWKDKAA399 VEINVAVLHS409 YQLAKVTIVD419 HHAATASFMK429 HLENEQKARG 439 GCPADWAWIV449 PPISGSLTPV459 FHQEMVNYFL469 SPAFRYQPDP479 W |
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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 .OU1 or .OU12 or .OU13 or :3OU1;style chemicals stick;color identity;select .A:104 or .A:105 or .A:334 or .A:336 or .A:339 or .A:353 or .A:354 or .A:355 or .A:356 or .A:357 or .A:358 or .A:361 or .A:447 or .A:475; 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]-2,3,4-trifluorophenyl}ethyl)-4-methylpyridin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(5-(3-(dimethylamino)propyl)-2,3,4-trifluorophenethyl)-4-methylpyridin-2-amine | PDB:6NH8 | ||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [5] |
| PDB Sequence |
FPRVKNWEVG
77 SITYDTLSAQ87 AQQDGPCTPR97 RCLGSLVFPR107 PEQLLSQARD129 FINQYYSSIK 139 RSGSQAHEQR149 LQEVEAEVAA159 TGTYQLRESE169 LVFGAKQAWR179 NAPRCVGRIQ 189 WGKLQVFDAR199 DCRSAQEMFT209 YICNHIKYAT219 NRGNLRSAIT229 VFPQRCPGRG 239 DFRIWNSQLV249 RYAGYRQQDG259 SVRGDPANVE269 ITELCIQHGW279 TPGNGRFDVL 289 PLLLQAPDEP299 PELFLLPPEL309 VLEVPLEHPT319 LEWFAALGLR329 WYALPAVSNM 339 LLEIGGLEFP349 AAPFSGWYMS359 TEIGTRNLCD369 PHRYNILEDV379 AVCMDLDTRT 389 TSSLWKDKAA399 VEINVAVLHS409 YQLAKVTIVD419 HHAATASFMK429 HLENEQKARG 439 GCPADWAWIV449 PPISGSLTPV459 FHQEMVNYFL469 SPAFRYQPDP479 W |
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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:105 or .A:246 or .A:247 or .A:334 or .A:336 or .A:338 or .A:353 or .A:354 or .A:355 or .A:356 or .A:357 or .A:358 or .A:361 or .A:366 or .A:372 or .A:447 or .A:475; 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-[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 endothelial nitric oxide synthase heme domain in complex with (S)-6-(2,3-difluoro-5-(2-(1-methylazetidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine | PDB:6NHF | ||||
| Method | X-ray diffraction | Resolution | 1.83 Å | Mutation | No | [5] |
| PDB Sequence |
FPRVKNWEVG
77 SITYDTLSAQ87 AQQDGPCTPR97 RCLGSLVFPR107 PEQLLSQARD129 FINQYYSSIK 139 RSGSQAHEQR149 LQEVEAEVAA159 TGTYQLRESE169 LVFGAKQAWR179 NAPRCVGRIQ 189 WGKLQVFDAR199 DCRSAQEMFT209 YICNHIKYAT219 NRGNLRSAIT229 VFPQRCPGRG 239 DFRIWNSQLV249 RYAGYRQQDG259 SVRGDPANVE269 ITELCIQHGW279 TPGNGRFDVL 289 PLLLQAPDEP299 PELFLLPPEL309 VLEVPLEHPT319 LEWFAALGLR329 WYALPAVSNM 339 LLEIGGLEFP349 AAPFSGWYMS359 TEIGTRNLCD369 PHRYNILEDV379 AVCMDLDTRT 389 TSSLWKDKAA399 VEINVAVLHS409 YQLAKVTIVD419 HHAATASFMK429 HLENEQKARG 439 GCPADWAWIV449 PPISGSLTPV459 FHQEMVNYFL469 SPAFRYQPDP479 W |
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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 .KNV or .KNV2 or .KNV3 or :3KNV;style chemicals stick;color identity;select .A:104 or .A:105 or .A:247 or .A:334 or .A:336 or .A:339 or .A:353 or .A:354 or .A:355 or .A:356 or .A:357 or .A:358 or .A:361 or .A:447 or .A:475; 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 endothelial nitric oxide synthase heme domain in complex with 4-methyl-6-(3-(4-methylpiperazin-1-yl)prop-1-yn-1-yl)pyridin-2-amine bishydrochloride | PDB:7TSM | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [6] |
| PDB Sequence |
FPRVKNWEVG
77 SITYDTLSAQ87 AQQDGPCTPR97 RCLGSLVFPP120 EQLLSQARDF130 INQYYSSIKR 140 SGSQAHEQRL150 QEVEAEVAAT160 GTYQLRESEL170 VFGAKQAWRN180 APRCVGRIQW 190 GKLQVFDARD200 CRSAQEMFTY210 ICNHIKYATN220 RGNLRSAITV230 FPQRCPGRGD 240 FRIWNSQLVR250 YAGYRQQDGS260 VRGDPANVEI270 TELCIQHGWT280 PGNGRFDVLP 290 LLLQAPDEPP300 ELFLLPPELV310 LEVPLEHPTL320 EWFAALGLRW330 YALPAVSNML 340 LEIGGLEFPA350 APFSGWYMST360 EIGTRNLCDP370 HRYNILEDVA380 VCMDLDTRTT 390 SSLWKDKAAV400 EINVAVLHSY410 QLAKVTIVDH420 HAATASFMKH430 LENEQKARGG 440 CPADWAWIVP450 PISGSLTPVF460 HQEMVNYFLS470 PAFRYQPDPW480 |
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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:246 or .A:247 or .A:250 or .A:334 or .A:336 or .A:338 or .A:353 or .A:354 or .A:355 or .A:356 or .A:357 or .A:358 or .A:361; 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-(Dimethylamino)propyl]-4-methylpyridin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(3-(dimethylamino)propyl)-4-methylpyridin-2-amine | PDB:7TSG | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [6] |
| PDB Sequence |
FPRVKNWEVG
77 SITYDTLSAQ87 AQQDGPCTPR97 RCLGSLVFPP120 EQLLSQARDF130 INQYYSSIKR 140 SGSQAHEQRL150 QEVEAEVAAT160 GTYQLRESEL170 VFGAKQAWRN180 APRCVGRIQW 190 GKLQVFDARD200 CRSAQEMFTY210 ICNHIKYATN220 RGNLRSAITV230 FPQRCPGRGD 240 FRIWNSQLVR250 YAGYRQQDGS260 VRGDPANVEI270 TELCIQHGWT280 PGNGRFDVLP 290 LLLQAPDEPP300 ELFLLPPELV310 LEVPLEHPTL320 EWFAALGLRW330 YALPAVSNML 340 LEIGGLEFPA350 APFSGWYMST360 EIGTRNLCDP370 HRYNILEDVA380 VCMDLDTRTT 390 SSLWKDKAAV400 EINVAVLHSY410 QLAKVTIVDH420 HAATASFMKH430 LENEQKARGG 440 CPADWAWIVP450 PISGSLTPVF460 HQEMVNYFLS470 PAFRYQPDPW480 |
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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:247 or .A:334 or .A:336 or .A:353 or .A:354 or .A:355 or .A:356 or .A:357 or .A:358 or .A:361; 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)propyl]pyridin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human endothelial nitric oxide synthase heme domain in complex with 4-methyl-6-(3-(4-methylpiperazin-1-yl)propyl)pyridin-2-amine | PDB:7TSL | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [6] |
| PDB Sequence |
FPRVKNWEVG
77 SITYDTLSAQ87 AQQDGPCTPR97 RCLGSLVFPR107 PEQLLSQARD129 FINQYYSSIK 139 RSGSQAHEQR149 LQEVEAEVAA159 TGTYQLRESE169 LVFGAKQAWR179 NAPRCVGRIQ 189 WGKLQVFDAR199 DCRSAQEMFT209 YICNHIKYAT219 NRGNLRSAIT229 VFPQRCPGRG 239 DFRIWNSQLV249 RYAGYRQQDG259 SVRGDPANVE269 ITELCIQHGW279 TPGNGRFDVL 289 PLLLQAPDEP299 PELFLLPPEL309 VLEVPLEHPT319 LEWFAALGLR329 WYALPAVSNM 339 LLEIGGLEFP349 AAPFSGWYMS359 TEIGTRNLCD369 PHRYNILEDV379 AVCMDLDTRT 389 TSSLWKDKAA399 VEINVAVLHS409 YQLAKVTIVD419 HHAATASFMK429 HLENEQKARG 439 GCPADWAWIV449 PPISGSLTPV459 FHQEMVNYFL469 SPAFRYQPDP479 W |
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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 .KMR or .KMR2 or .KMR3 or :3KMR;style chemicals stick;color identity;select .A:105 or .A:247 or .A:334 or .A:336 or .A:353 or .A:354 or .A:355 or .A:356 or .A:357 or .A:358 or .A:361 or .A:447 or .A:475; 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 endothelial nitric oxide synthase heme domain in complex with 6-(3-(3-(dimethylamino)propyl)-2,5,6-trifluorophenethyl)-4-methylpyridin-2-amine | PDB:6NH7 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [5] |
| PDB Sequence |
FPRVKNWEVG
77 SITYDTLSAQ87 AQQDGPCTPR97 RCLGSLVFPA119 PEQLLSQARD129 FINQYYSSIK 139 RSGSQAHEQR149 LQEVEAEVAA159 TGTYQLRESE169 LVFGAKQAWR179 NAPRCVGRIQ 189 WGKLQVFDAR199 DCRSAQEMFT209 YICNHIKYAT219 NRGNLRSAIT229 VFPQRCPGRG 239 DFRIWNSQLV249 RYAGYRQQDG259 SVRGDPANVE269 ITELCIQHGW279 TPGNGRFDVL 289 PLLLQAPDEP299 PELFLLPPEL309 VLEVPLEHPT319 LEWFAALGLR329 WYALPAVSNM 339 LLEIGGLEFP349 AAPFSGWYMS359 TEIGTRNLCD369 PHRYNILEDV379 AVCMDLDTRT 389 TSSLWKDKAA399 VEINVAVLHS409 YQLAKVTIVD419 HHAATASFMK429 HLENEQKARG 439 GCPADWAWIV449 PPISGSLTPV459 FHQEMVNYFL469 SPAFRYQPDP479 W |
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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:102 or .A:104 or .A:105 or .A:247 or .A:250 or .A:334 or .A:336 or .A:353 or .A:354 or .A:355 or .A:356 or .A:357 or .A:358 or .A:361 or .A:365 or .A:369 or .A:371 or .A:446 or .A:447 or .A:475; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER102
4.112
VAL104
3.561
PHE105
3.581
GLN247
2.484
ARG250
4.349
PRO334
3.800
VAL336
3.211
PHE353
3.747
SER354
4.048
GLY355
3.729
|
|||||
| Ligand Name: 6-[3-(4,4-Difluoropiperidin-1-yl)propyl]-4-methylpyridin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human endothelial nitric oxide synthase heme domain in complex with (6-(3-(4,4-difluoropiperidin-1-yl)propyl)-4-methylpyridin-2-amine) | PDB:7UAO | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [6] |
| PDB Sequence |
KFPRVKNWEV
76 GSITYDTLSA86 QAQQDGPCTP96 RRCLGSLVFP106 PEQLLSQARD129 FINQYYSSIK 139 RSGSQAHEQR149 LQEVEAEVAA159 TGTYQLRESE169 LVFGAKQAWR179 NAPRCVGRIQ 189 WGKLQVFDAR199 DCRSAQEMFT209 YICNHIKYAT219 NRGNLRSAIT229 VFPQRCPGRG 239 DFRIWNSQLV249 RYAGYRQQDG259 SVRGDPANVE269 ITELCIQHGW279 TPGNGRFDVL 289 PLLLQAPDEP299 PELFLLPPEL309 VLEVPLEHPT319 LEWFAALGLR329 WYALPAVSNM 339 LLEIGGLEFP349 AAPFSGWYMS359 TEIGTRNLCD369 PHRYNILEDV379 AVCMDLDTRT 389 TSSLWKDKAA399 VEINVAVLHS409 YQLAKVTIVD419 HHAATASFMK429 HLENEQKARG 439 GCPADWAWIV449 PPISGSLTPV459 FHQEMVNYFL469 SPAFRYQPDP479 W |
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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:105 or .A:246 or .A:247 or .A:334 or .A:336 or .A:338 or .A:339 or .A:353 or .A:354 or .A:355 or .A:356 or .A:357 or .A:358 or .A:361 or .A:475; 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-fluorophenyl}ethyl)-4-methylpyridin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human endothelial nitric oxide synthase heme domain in complex with HW69 | PDB:6AV7 | ||||
| Method | X-ray diffraction | Resolution | 1.92 Å | Mutation | No | [7] |
| PDB Sequence |
FPRVKNWEVG
77 SITYDTLSAQ87 AQQDGPCTPR97 RCLGSLVFPR107 KLAPEQLLSQ126 ARDFINQYYS 136 SIKRSGSQAH146 EQRLQEVEAE156 VAATGTYQLR166 ESELVFGAKQ176 AWRNAPRCVG 186 RIQWGKLQVF196 DARDCRSAQE206 MFTYICNHIK216 YATNRGNLRS226 AITVFPQRCP 236 GRGDFRIWNS246 QLVRYAGYRQ256 QDGSVRGDPA266 NVEITELCIQ276 HGWTPGNGRF 286 DVLPLLLQAP296 DEPPELFLLP306 PELVLEVPLE316 HPTLEWFAAL326 GLRWYALPAV 336 SNMLLEIGGL346 EFPAAPFSGW356 YMSTEIGTRN366 LCDPHRYNIL376 EDVAVCMDLD 386 TRTTSSLWKD396 KAAVEINVAV406 LHSYQLAKVT416 IVDHHAATAS426 FMKHLENEQK 436 ARGGCPADWA446 WIVPPISGSL456 TPVFHQEMVN466 YFLSPAFRYQ476 PDPW |
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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 .W69 or .W692 or .W693 or :3W69;style chemicals stick;color identity;select .A:104 or .A:105 or .A:247 or .A:334 or .A:336 or .A:338 or .A:339 or .A:353 or .A:354 or .A:355 or .A:356 or .A:357 or .A:358 or .A:361 or .A:447 or .A:475; 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-2-yl)methoxy]phenyl}-4-methylquinolin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-(pyridin-2-ylmethoxy)phenyl)-4-methylquinolin-2-amine | PDB:6PP3 | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | Yes | [4] |
| PDB Sequence |
FPRVKNWEVG
77 SITYDTLSAQ87 AQQDGPCTPR97 RCLGSLVFPR107 PEQLLSQARD129 FINQYYSSIK 139 RSGSQAHEQR149 LQEVEAEVAA159 TGTYQLRESE169 LVFGAKQAWR179 NAPRCVGRIQ 189 WGKLQVFDAR199 DCRSAQEMFT209 YICNHIKYAT219 NRGNLRSAIT229 VFPQRCPGRG 239 DFRIWNSQLV249 RYAGYRQQDG259 SVRGDPANVE269 ITELCIQHGW279 TPGNGRFDVL 289 PLLLQAPDEP299 PELFLLPPEL309 VLEVPLEHPT319 LEWFAALGLR329 WYALPAVSNM 339 LLEIGGLEFP349 AAPFSGWYMS359 TEIGTRNLCD369 PHRYNILEDV379 AVCMDLDTRT 389 TSSLWKDKAA399 VEINVAVLHS409 YQLAKVTIVD419 HHAATASFMK429 HLENEQKARG 439 GCPADWAWIV449 PPISGSLTPV459 FHQEMVNYFL469 SPAFRYQPDP479 W |
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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 .OS7 or .OS72 or .OS73 or :3OS7;style chemicals stick;color identity;select .A:104 or .A:105 or .A:246 or .A:247 or .A:250 or .A:334 or .A:336 or .A:338 or .A:353 or .A:354 or .A:355 or .A:356 or .A:357 or .A:358 or .A:361 or .A:447 or .A:475; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| 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 human endothelial nitric oxide synthase heme domain in complex with N-(1-(2-(Ethyl(methyl)amino)ethyl)-1,2,3,4-tetrahydroquino-lin-6-yl)thiophene-2-carboximidamide | PDB:6CIE | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [8] |
| PDB Sequence |
FPRVKNWEVG
77 SITYDTLSAQ87 AQQDGPCTPR97 RCLGSLVFPR107 PEQLLSQARD129 FINQYYSSIK 139 RSGSQAHEQR149 LQEVEAEVAA159 TGTYQLRESE169 LVFGAKQAWR179 NAPRCVGRIQ 189 WGKLQVFDAR199 DCRSAQEMFT209 YICNHIKYAT219 NRGNLRSAIT229 VFPQRCPGRG 239 DFRIWNSQLV249 RYAGYRQQDG259 SVRGDPANVE269 ITELCIQHGW279 TPGNGRFDVL 289 PLLLQAPDEP299 PELFLLPPEL309 VLEVPLEHPT319 LEWFAALGLR329 WYALPAVSNM 339 LLEIGGLEFP349 AAPFSGWYMS359 TEIGTRNLCD369 PHRYNILEDV379 AVCMDLDTRT 389 TSSLWKDKAA399 VEINVAVLHS409 YQLAKVTIVD419 HHAATASFMK429 HLENEQKARG 439 GCPADWAWIV449 PPISGSLTPV459 FHQEMVNYFL469 SPAFRYQPDP479 W |
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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:104 or .A:105 or .A:247 or .A:334 or .A:335 or .A:336 or .A:339 or .A:353 or .A:354 or .A:355 or .A:356 or .A:357 or .A:358 or .A:361 or .A:447 or .A:475; 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-[(2R,4S)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human endothelial nitric oxide synthase 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:6NH5 | ||||
| Method | X-ray diffraction | Resolution | 1.96 Å | Mutation | No | [5] |
| PDB Sequence |
FPRVKNWEVG
77 SITYDTLSAQ87 AQQDGPCTPR97 RCLGSLVFPR107 KLAPEQLLSQ126 ARDFINQYYS 136 SIKRSGSQAH146 EQRLQEVEAE156 VAATGTYQLR166 ESELVFGAKQ176 AWRNAPRCVG 186 RIQWGKLQVF196 DARDCRSAQE206 MFTYICNHIK216 YATNRGNLRS226 AITVFPQRCP 236 GRGDFRIWNS246 QLVRYAGYRQ256 QDGSVRGDPA266 NVEITELCIQ276 HGWTPGNGRF 286 DVLPLLLQAP296 DEPPELFLLP306 PELVLEVPLE316 HPTLEWFAAL326 GLRWYALPAV 336 SNMLLEIGGL346 EFPAAPFSGW356 YMSTEIGTRN366 LCDPHRYNIL376 EDVAVCMDLD 386 TRTTSSLWKD396 KAAVEINVAV406 LHSYQLAKVT416 IVDHHAATAS426 FMKHLENEQK 436 ARGGCPADWA446 WIVPPISGSL456 TPVFHQEMVN466 YFLSPAFRYQ476 PDPW |
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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:104 or .A:105 or .A:247 or .A:334 or .A:336 or .A:338 or .A:353 or .A:354 or .A:355 or .A:356 or .A:357 or .A:358 or .A:361 or .A:365 or .A:447 or .A:475; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 7-({3-[2-(6-Aminopyridin-2-yl)ethyl]phenoxy}methyl)quinolin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human endothelial nitric oxide synthase heme domain in complex with 7-((3-(3-aminophenethyl)phenoxy)methyl)quinolin-2-amine | PDB:7M56 | ||||
| Method | X-ray diffraction | Resolution | 1.96 Å | Mutation | Yes | [9] |
| PDB Sequence |
FPRVKNWEVG
77 SITYDTLSAQ87 QQDGPCTPRR98 CLGSLVFPAP120 EQLLSQARDF130 INQYYSSIKR 140 SGSQAHEQRL150 QEVEAEVAAT160 GTYQLRESEL170 VFGAKQAWRN180 APRCVGRIQW 190 GKLQVFDARD200 CRSAQEMFTY210 ICNHIKYATN220 RGNLRSAITV230 FPQRCPGRGD 240 FRIWNSQLVR250 YAGYRQQDGS260 VRGDPANVEI270 TELCIQHGWT280 PGNGRFDVLP 290 LLLQAPDEPP300 ELFLLPPELV310 LEVPLEHPTL320 EWFAALGLRW330 YALPAVSNML 340 LEIGGLEFPA350 APFSGWYMST360 EIGTRNLCDP370 HRYNILEDVA380 VCMDLDTRTT 390 SSLWKDKAAV400 EINVAVLHSY410 QLAKVTIVDH420 HAATASFMKH430 LENEQKARGG 440 CPADWAWIVP450 PISGSLTPVF460 HQEMVNYFLS470 PAFRYQPDPW480 |
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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 .V5G or .V5G2 or .V5G3 or :3V5G;style chemicals stick;color identity;select .A:105 or .A:247 or .A:322 or .A:334 or .A:336 or .A:338 or .A:339 or .A:353 or .A:354 or .A:355 or .A:356 or .A:357 or .A:358 or .A:361 or .A:381 or .A:382 or .A:384 or .A:388 or .A:475 or .A:476 or .A:477 or .A:478; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE105
4.070
GLN247
4.157
TRP322
3.565
PRO334
3.822
VAL336
3.522
ASN338
3.228
MET339
3.704
PHE353
4.002
SER354
4.936
GLY355
4.138
TRP356
2.821
|
|||||
| Ligand Name: 7-[3-(Aminomethyl)-4-(cyclobutylmethoxy)phenyl]-4-methylquinolin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-(cyclobutylmethoxy)phenyl)-4-methylquinolin-2-amine | PDB:6PP0 | ||||
| Method | X-ray diffraction | Resolution | 1.97 Å | Mutation | Yes | [4] |
| PDB Sequence |
KFPRVKNWEV
76 GSITYDTLSA86 QAQQDGPCTP96 RRCLGSLVFP106 RPEQLLSQAR128 DFINQYYSSI 138 KRSGSQAHEQ148 RLQEVEAEVA158 ATGTYQLRES168 ELVFGAKQAW178 RNAPRCVGRI 188 QWGKLQVFDA198 RDCRSAQEMF208 TYICNHIKYA218 TNRGNLRSAI228 TVFPQRCPGR 238 GDFRIWNSQL248 VRYAGYRQQD258 GSVRGDPANV268 EITELCIQHG278 WTPGNGRFDV 288 LPLLLQAPDE298 PPELFLLPPE308 LVLEVPLEHP318 TLEWFAALGL328 RWYALPAVSN 338 MLLEIGGLEF348 PAAPFSGWYM358 STEIGTRNLC368 DPHRYNILED378 VAVCMDLDTR 388 TTSSLWKDKA398 AVEINVAVLH408 SYQLAKVTIV418 DHHAATASFM428 KHLENEQKAR 438 GGCPADWAWI448 VPPISGSLTP458 VFHQEMVNYF468 LSPAFRYQPD478 PW |
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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 .OUP or .OUP2 or .OUP3 or :3OUP;style chemicals stick;color identity;select .A:104 or .A:105 or .A:334 or .A:336 or .A:339 or .A:353 or .A:354 or .A:355 or .A:356 or .A:357 or .A:358 or .A:361 or .A:447 or .A:475; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 6-[3-(3,3-Difluoroazetidin-1-yl)propyl]-4-methylpyridin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(3-(3,3-difluoroazetidin-1-yl)propyl)-4-methylpyridin-2-amine | PDB:7TSO | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [6] |
| PDB Sequence |
KFPRVKNWEV
76 GSITYDTLSA86 QAQQDGPCTP96 RRCLGSLVFP106 PEQLLSQARD129 FINQYYSSIK 139 RSGSQAHEQR149 LQEVEAEVAA159 TGTYQLRESE169 LVFGAKQAWR179 NAPRCVGRIQ 189 WGKLQVFDAR199 DCRSAQEMFT209 YICNHIKYAT219 NRGNLRSAIT229 VFPQRCPGRG 239 DFRIWNSQLV249 RYAGYRQQDG259 SVRGDPANVE269 ITELCIQHGW279 TPGNGRFDVL 289 PLLLQAPDEP299 PELFLLPPEL309 VLEVPLEHPT319 LEWFAALGLR329 WYALPAVSNM 339 LLEIGGLEFP349 AAPFSGWYMS359 TEIGTRNLCD369 PHRYNILEDV379 AVCMDLDTRT 389 TSSLWKDKAA399 VEINVAVLHS409 YQLAKVTIVD419 HHAATASFMK429 HLENEQKARG 439 GCPADWAWIV449 PPISGSLTPV459 FHQEMVNYFL469 SPAFRYQPDP479 W |
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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:247 or .A:334 or .A:336 or .A:353 or .A:354 or .A:355 or .A:356 or .A:357 or .A:358 or .A:361 or .A:447; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| 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 endothelial nitric oxide synthase heme domain in complex with 6-(3-(4,4-difluoropiperidin-1-yl)prop-1-yn-1-yl)-4-methylpyridin-2-amine | PDB:7TSP | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [6] |
| PDB Sequence |
KFPRVKNWEV
76 GSITYDTLSA86 QAQQDGPCTP96 RRCLGSLVFP106 PEQLLSQARD129 FINQYYSSIK 139 RSGSQAHEQR149 LQEVEAEVAA159 TGTYQLRESE169 LVFGAKQAWR179 NAPRCVGRIQ 189 WGKLQVFDAR199 DCRSAQEMFT209 YICNHIKYAT219 NRGNLRSAIT229 VFPQRCPGRG 239 DFRIWNSQLV249 RYAGYRQQDG259 SVRGDPANVE269 ITELCIQHGW279 TPGNGRFDVL 289 PLLLQAPDEP299 PELFLLPPEL309 VLEVPLEHPT319 LEWFAALGLR329 WYALPAVSNM 339 LLEIGGLEFP349 AAPFSGWYMS359 TEIGTRNLCD369 PHRYNILEDV379 AVCMDLDTRT 389 TSSLWKDKAA399 VEINVAVLHS409 YQLAKVTIVD419 HHAATASFMK429 HLENEQKARG 439 GCPADWAWIV449 PPISGSLTPV459 FHQEMVNYFL469 SPAFRYQPDP479 W |
|||||
|
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:246 or .A:247 or .A:250 or .A:334 or .A:336 or .A:338 or .A:353 or .A:354 or .A:355 or .A:356 or .A:357 or .A:358 or .A:361; 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-[(2S)-pyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human endothelial nitric oxide synthase heme domain in complex with (S)-6-(3-fluoro-5-(2-(pyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine | PDB:6NH3 | ||||
| Method | X-ray diffraction | Resolution | 2.01 Å | Mutation | No | [5] |
| PDB Sequence |
FPRVKNWEVG
77 SITYDTLSAQ87 AQQDGPCTPR97 RCLGSLVFPR107 KLAPEQLLSQ126 ARDFINQYYS 136 SIKRSGSQAH146 EQRLQEVEAE156 VAATGTYQLR166 ESELVFGAKQ176 AWRNAPRCVG 186 RIQWGKLQVF196 DARDCRSAQE206 MFTYICNHIK216 YATNRGNLRS226 AITVFPQRCP 236 GRGDFRIWNS246 QLVRYAGYRQ256 QDGSVRGDPA266 NVEITELCIQ276 HGWTPGNGRF 286 DVLPLLLQAP296 DEPPELFLLP306 PELVLEVPLE316 HPTLEWFAAL326 GLRWYALPAV 336 SNMLLEIGGL346 EFPAAPFSGW356 YMSTEIGTRN366 LCDPHRYNIL376 EDVAVCMDLD 386 TRTTSSLWKD396 KAAVEINVAV406 LHSYQLAKVT416 IVDHHAATAS426 FMKHLENEQK 436 ARGGCPADWA446 WIVPPISGSL456 TPVFHQEMVN466 YFLSPAFRYQ476 PDPW |
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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 .KL4 or .KL42 or .KL43 or :3KL4;style chemicals stick;color identity;select .A:74 or .A:104 or .A:105 or .A:183 or .A:247 or .A:334 or .A:336 or .A:353 or .A:354 or .A:355 or .A:356 or .A:357 or .A:358 or .A:361 or .A:365 or .A:445 or .A:447 or .A:460 or .A:461 or .A:462 or .A:463 or .A:475; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP74
3.585
VAL104
3.369
PHE105
3.171
ARG183
4.791
GLN247
4.288
PRO334
3.649
VAL336
4.061
PHE353
3.720
SER354
4.234
GLY355
3.819
TRP356
2.675
|
|||||
| Ligand Name: 4-{[2-(Aminomethyl)-4-(2-amino-4-methylquinolin-7-yl)phenoxy]methyl}benzonitrile | Ligand Info | |||||
| Structure Description | Structure of human endothelial nitric oxide synthase heme domain in complex with 4-((4-(2-Amino-4-methylquinolin-7-yl)-2-(aminomethyl)phenoxy)methyl)benzonitrile | PDB:6PP2 | ||||
| Method | X-ray diffraction | Resolution | 2.02 Å | Mutation | Yes | [4] |
| PDB Sequence |
FPRVKNWEVG
77 SITYDTLSAQ87 AQQDGPCTPR97 RCLGSLVFPR107 KLAPEQLLSQ126 ARDFINQYYS 136 SIKRSGSQAH146 EQRLQEVEAE156 VAATGTYQLR166 ESELVFGAKQ176 AWRNAPRCVG 186 RIQWGKLQVF196 DARDCRSAQE206 MFTYICNHIK216 YATNRGNLRS226 AITVFPQRCP 236 GRGDFRIWNS246 QLVRYAGYRQ256 QDGSVRGDPA266 NVEITELCIQ276 HGWTPGNGRF 286 DVLPLLLQAP296 DEPPELFLLP306 PELVLEVPLE316 HPTLEWFAAL326 GLRWYALPAV 336 SNMLLEIGGL346 EFPAAPFSGW356 YMSTEIGTRN366 LCDPHRYNIL376 EDVAVCMDLD 386 TRTTSSLWKD396 KAAVEINVAV406 LHSYQLAKVT416 IVDHHAATAS426 FMKHLENEQK 436 ARGGCPADWA446 WIVPPISGSL456 TPVFHQEMVN466 YFLSPAFRYQ476 PDPW |
|||||
|
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:104 or .A:247 or .A:334 or .A:336 or .A:353 or .A:354 or .A:355 or .A:356 or .A:357 or .A:358 or .A:361 or .A:365 or .A:369 or .A:371 or .A:447 or .A:475; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-Methyl-6-[3-(methylamino)prop-1-yn-1-yl]pyridin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human endothelial nitric oxide synthase heme domain in complex with 4-methyl-6-(3-(methylamino)prop-1-yn-1-yl)pyridin-2-amine | PDB:7TSK | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | Yes | [6] |
| PDB Sequence |
FPRVKNWEVG
77 SITYDTLSAQ87 AQQDGPCTPR97 RCLGSLVFPP120 EQLLSQARDF130 INQYYSSIKR 140 SGSQAHEQRL150 QEVEAEVAAT160 GTYQLRESEL170 VFGAKQAWRN180 APRCVGRIQW 190 GKLQVFDARD200 CRSAQEMFTY210 ICNHIKYATN220 RGNLRSAITV230 FPQRCPGRGD 240 FRIWNSQLVR250 YAGYRQQDGS260 VRGDPANVEI270 TELCIQHGWT280 PGNGRFDVLP 290 LLLQAPDEPP300 ELFLLPPELV310 LEVPLEHPTL320 EWFAALGLRW330 YALPAVSNML 340 LEIGGLEFPA350 APFSGWYMST360 EIGTRNLCDP370 HRYNILEDVA380 VCMDLDTRTT 390 SSLWKDKAAV400 EINVAVLHSY410 QLAKVTIVDH420 HAATASFMKH430 LENEQKARGG 440 CPADWAWIVP450 PISGSLTPVF460 HQEMVNYFLS470 PAFRYQPDPW480 |
|||||
|
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:247 or .A:334 or .A:336 or .A:353 or .A:354 or .A:355 or .A:356 or .A:357 or .A:358 or .A:361; color #f3c393; 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 endothelial nitric oxide synthase heme domain in complex with 7-(3-(2-Aminoethyl)phenyl)-4-methylquinolin-2-amine | PDB:6POV | ||||
| Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | Yes | [4] |
| PDB Sequence |
FPRVKNWEVG
77 SITYDTLSAQ87 AQQDGPCTPR97 RCLGSLVFPR107 KLAPEQLLSQ126 ARDFINQYYS 136 SIKRSGSQAH146 EQRLQEVEAE156 VAATGTYQLR166 ESELVFGAKQ176 AWRNAPRCVG 186 RIQWGKLQVF196 DARDCRSAQE206 MFTYICNHIK216 YATNRGNLRS226 AITVFPQRCP 236 GRGDFRIWNS246 QLVRYAGYRQ256 QDGSVRGDPA266 NVEITELCIQ276 HGWTPGNGRF 286 DVLPLLLQAP296 DEPPELFLLP306 PELVLEVPLE316 HPTLEWFAAL326 GLRWYALPAV 336 SNMLLEIGGL346 EFPAAPFSGW356 YMSTEIGTRN366 LCDPHRYNIL376 EDVAVCMDLD 386 TRTTSSLWKD396 KAAVEINVAV406 LHSYQLAKVT416 IVDHHAATAS426 FMKHLENEQK 436 ARGGCPADWA446 WIVPPISGSL456 TPVFHQEMVN466 YFLSPAFRYQ476 PDPW |
|||||
|
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:334 or .A:336 or .A:353 or .A:354 or .A:355 or .A:356 or .A:357 or .A:358 or .A:361 or .A:365 or .A:447 or .A:475; 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)propyl]phenyl}ethyl)-4-methylpyridin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(3-Fluoro-5-(3-(methylamino)propyl)phenethyl)-4-methylpyridin-2-amine | PDB:6AV6 | ||||
| Method | X-ray diffraction | Resolution | 2.08 Å | Mutation | No | [7] |
| PDB Sequence |
FPRVKNWEVG
77 SITYDTLSAQ87 AQQDGPCTPR97 RCLGSLVFPR107 PEQLLSQARD129 FINQYYSSIK 139 RSGSQAHEQR149 LQEVEAEVAA159 TGTYQLRESE169 LVFGAKQAWR179 NAPRCVGRIQ 189 WGKLQVFDAR199 DCRSAQEMFT209 YICNHIKYAT219 NRGNLRSAIT229 VFPQRCPGRG 239 DFRIWNSQLV249 RYAGYRQQDG259 SVRGDPANVE269 ITELCIQHGW279 TPGNGRFDVL 289 PLLLQAPDEP299 PELFLLPPEL309 VLEVPLEHPT319 LEWFAALGLR329 WYALPAVSNM 339 LLEIGGLEFP349 AAPFSGWYMS359 TEIGTRNLCD369 PHRYNILEDV379 AVCMDLDTRT 389 TSSLWKDKAA399 VEINVAVLHS409 YQLAKVTIVD419 HHAATASFMK429 HLENEQKARG 439 GCPADWAWIV449 PPISGSLTPV459 FHQEMVNYFL469 SPAFRYQPDP479 W |
|||||
|
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:105 or .A:247 or .A:334 or .A:336 or .A:338 or .A:353 or .A:354 or .A:355 or .A:356 or .A:357 or .A:358 or .A:361 or .A:366 or .A:372; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| 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 endothelial nitric oxide synthase heme domain in complex with 6-(3-(3,3-difluoroazetidin-1-yl)prop-1-yn-1-yl)-4-methylpyridin-2-amine | PDB:7TSN | ||||
| Method | X-ray diffraction | Resolution | 2.08 Å | Mutation | Yes | [6] |
| PDB Sequence |
KFPRVKNWEV
76 GSITYDTLSA86 QAQQDGPCTP96 RRCLGSLVFP106 PEQLLSQARD129 FINQYYSSIK 139 RSGSQAHEQR149 LQEVEAEVAA159 TGTYQLRESE169 LVFGAKQAWR179 NAPRCVGRIQ 189 WGKLQVFDAR199 DCRSAQEMFT209 YICNHIKYAT219 NRGNLRSAIT229 VFPQRCPGRG 239 DFRIWNSQLV249 RYAGYRQQDG259 SVRGDPANVE269 ITELCIQHGW279 TPGNGRFDVL 289 PLLLQAPDEP299 PELFLLPPEL309 VLEVPLEHPT319 LEWFAALGLR329 WYALPAVSNM 339 LLEIGGLEFP349 AAPFSGWYMS359 TEIGTRNLCD369 PHRYNILEDV379 AVCMDLDTRT 389 TSSLWKDKAA399 VEINVAVLHS409 YQLAKVTIVD419 HHAATASFMK429 HLENEQKARG 439 GCPADWAWIV449 PPISGSLTPV459 FHQEMVNYFL469 SPAFRYQPDP479 W |
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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:246 or .A:247 or .A:250 or .A:334 or .A:336 or .A:338 or .A:353 or .A:354 or .A:355 or .A:356 or .A:357 or .A:358 or .A:361; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-Methyl-6-{3-[(methylamino)methyl]phenyl}pyridin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human endothelial nitric oxide synthase heme domain in complex with 4-methyl-6-(3-((methylamino)methyl)phenyl)pyridin-2-amine | PDB:7TSI | ||||
| Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [6] |
| PDB Sequence |
KFPRVKNWEV
76 GSITYDTLSA86 QAQQDGPCTP96 RRCLGSLVFP106 PEQLLSQARD129 FINQYYSSIK 139 RSGSQAHEQR149 LQEVEAEVAA159 TGTYQLRESE169 LVFGAKQAWR179 NAPRCVGRIQ 189 WGKLQVFDAR199 DCRSAQEMFT209 YICNHIKYAT219 NRGNLRSAIT229 VFPQRCPGRG 239 DFRIWNSQLV249 RYAGYRQQDG259 SVRGDPANVE269 ITELCIQHGW279 TPGNGRFDVL 289 PLLLQAPDEP299 PELFLLPPEL309 VLEVPLEHPT319 LEWFAALGLR329 WYALPAVSNM 339 LLEIGGLEFP349 AAPFSGWYMS359 TEIGTRNLCD369 PHRYNILEDV379 AVCMDLDTRT 389 TSSLWKDKAA399 VEINVAVLHS409 YQLAKVTIVD419 HHAATASFMK429 HLENEQKARG 439 GCPADWAWIV449 PPISGSLTPV459 FHQEMVNYFL469 SPAFRYQPDP479 W |
|||||
|
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:247 or .A:334 or .A:336 or .A:353 or .A:354 or .A:355 or .A:356 or .A:357 or .A:358 or .A:361 or .A:365 or .A:366 or .A:372; color #f3c393; 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 endothelial nitric oxide synthase heme domain in complex with 4-(2-(((2-Aminoquinolin-7-yl)methyl)amino)ethyl)-2-methylbenzonitrile | PDB:5VVB | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [10] |
| PDB Sequence |
FPRVKNWEVG
77 SITYDTLSAQ87 AQQDGPCTPR97 RCLGSLVFPA119 PEQLLSQARD129 FINQYYSSIK 139 RSGSQAHEQR149 LQEVEAEVAA159 TGTYQLRESE169 LVFGAKQAWR179 NAPRCVGRIQ 189 WGKLQVFDAR199 DCRSAQEMFT209 YICNHIKYAT219 NRGNLRSAIT229 VFPQRCPGRG 239 DFRIWNSQLV249 RYAGYRQQDG259 SVRGDPANVE269 ITELCIQHGW279 TPGNGRFDVL 289 PLLLQAPDEP299 PELFLLPPEL309 VLEVPLEHPT319 LEWFAALGLR329 WYALPAVSNM 339 LLEIGGLEFP349 AAPFSGWYMS359 TEIGTRNLCD369 PHRYNILEDV379 AVCMDLDTRT 389 TSSLWKDKAA399 VEINVAVLHS409 YQLAKVTIVD419 HHAATASFMK429 HLENEQKARG 439 GCPADWAWIV449 PPISGSLTPV459 FHQEMVNYFL469 SPAFRYQPDP479 W |
|||||
|
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:104 or .A:105 or .A:334 or .A:336 or .A:339 or .A:353 or .A:356 or .A:357 or .A:358 or .A:361 or .A:447 or .A:475; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 4-Methyl-6-[3-(methylamino)propyl]pyridin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human endothelial nitric oxide synthase heme domain in complex with 4-methyl-6-(3-(methylamino)propyl)pyridin-2-amine | PDB:7TSH | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | Yes | [6] |
| PDB Sequence |
FPRVKNWEVG
77 SITYDTLSAQ87 AQQDGPCTPR97 RCLGSLVFPP120 EQLLSQARDF130 INQYYSSIKR 140 SGSQAHEQRL150 QEVEAEVAAT160 GTYQLRESEL170 VFGAKQAWRN180 APRCVGRIQW 190 GKLQVFDARD200 CRSAQEMFTY210 ICNHIKYATN220 RGNLRSAITV230 FPQRCPGRGD 240 FRIWNSQLVR250 YAGYRQQDGS260 VRGDPANVEI270 TELCIQHGWT280 PGNGRFDVLP 290 LLLQAPDEPP300 ELFLLPPELV310 LEVPLEHPTL320 EWFAALGLRW330 YALPAVSNML 340 LEIGGLEFPA350 APFSGWYMST360 EIGTRNLCDP370 HRYNILEDVA380 VCMDLDTRTT 390 SSLWKDKAAV400 EINVAVLHSY410 QLAKVTIVDH420 HAATASFMKH430 LENEQKARGG 440 CPADWAWIVP450 PISGSLTPVF460 HQEMVNYFLS470 PAFRYQPDPW480 |
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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:247 or .A:334 or .A:336 or .A:353 or .A:354 or .A:355 or .A:356 or .A:357 or .A:358 or .A:361; color #f3c393; 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 endotheial nitric oxide synthase heme domain in complex with 7-(5-(Aminomethyl)pyridin-3-yl)-4-methylquinolin-2-amine | PDB:6POW | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | Yes | [4] |
| PDB Sequence |
FPRVKNWEVG
77 SITYDTLSAQ87 AQQDGPCTPR97 RCLGSLVFPR107 KLAPEQLLSQ126 ARDFINQYYS 136 SIKRSGSQAH146 EQRLQEVEAE156 VAATGTYQLR166 ESELVFGAKQ176 AWRNAPRCVG 186 RIQWGKLQVF196 DARDCRSAQE206 MFTYICNHIK216 YATNRGNLRS226 AITVFPQRCP 236 GRGDFRIWNS246 QLVRYAGYRQ256 QDGSVRGDPA266 NVEITELCIQ276 HGWTPGNGRF 286 DVLPLLLQAP296 DEPPELFLLP306 PELVLEVPLE316 HPTLEWFAAL326 GLRWYALPAV 336 SNMLLEIGGL346 EFPAAPFSGW356 YMSTEIGTRN366 LCDPHRYNIL376 EDVAVCMDLD 386 TRTTSSLWKD396 KAAVEINVAV406 LHSYQLAKVT416 IVDHHAATAS426 FMKHLENEQK 436 ARGGCPADWA446 WIVPPISGSL456 TPVFHQEMVN466 YFLSPAFRYQ476 PDPW |
|||||
|
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:247 or .A:334 or .A:336 or .A:339 or .A:353 or .A:354 or .A:355 or .A:356 or .A:357 or .A:358 or .A:361 or .A:475; color #00ffc7; 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 endothelial nitric oxide synthase heme domain in complex with 3-[(2-aminoquinolin-7-yl)methoxy]-5-((methylamino)methyl)benzonitrile | PDB:5UO8 | ||||
| Method | X-ray diffraction | Resolution | 2.18 Å | Mutation | No | [11] |
| PDB Sequence |
FPRVKNWEVG
77 SITYDTLSAQ87 AQQDGPCTPR97 RCLGSLVFPR107 KLAPEQLLSQ126 ARDFINQYYS 136 SIKRSGSQAH146 EQRLQEVEAE156 VAATGTYQLR166 ESELVFGAKQ176 AWRNAPRCVG 186 RIQWGKLQVF196 DARDCRSAQE206 MFTYICNHIK216 YATNRGNLRS226 AITVFPQRCP 236 GRGDFRIWNS246 QLVRYAGYRQ256 QDGSVRGDPA266 NVEITELCIQ276 HGWTPGNGRF 286 DVLPLLLQAP296 DEPPELFLLP306 PELVLEVPLE316 HPTLEWFAAL326 GLRWYALPAV 336 SNMLLEIGGL346 EFPAAPFSGW356 YMSTEIGTRN366 LCDPHRYNIL376 EDVAVCMDLD 386 TRTTSSLWKD396 KAAVEINVAV406 LHSYQLAKVT416 IVDHHAATAS426 FMKHLENEQK 436 ARGGCPADWA446 WIVPPISGSL456 TPVFHQEMVN466 YFLSPAFRYQ476 PDPW |
|||||
|
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:104 or .A:105 or .A:334 or .A:336 or .A:338 or .A:339 or .A:353 or .A:355 or .A:356 or .A:357 or .A:358 or .A:361 or .A:447 or .A:475; 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 the human endothelial nitric oxide synthase heme domain in complex with 6-(3-(3-(dimethylamino)propyl)-2,6-difluorophenethyl)-4-methylpyridin-2-amine | PDB:6NH6 | ||||
| Method | X-ray diffraction | Resolution | 2.19 Å | Mutation | No | [5] |
| PDB Sequence |
FPRVKNWEVG
77 SITYDTLSAQ87 AQQDGPCTPR97 RCLGSLVFPR107 KLAPEQLLSQ126 ARDFINQYYS 136 SIKRSGSQAH146 EQRLQEVEAE156 VAATGTYQLR166 ESELVFGAKQ176 AWRNAPRCVG 186 RIQWGKLQVF196 DARDCRSAQE206 MFTYICNHIK216 YATNRGNLRS226 AITVFPQRCP 236 GRGDFRIWNS246 QLVRYAGYRQ256 QDGSVRGDPA266 NVEITELCIQ276 HGWTPGNGRF 286 DVLPLLLQAP296 DEPPELFLLP306 PELVLEVPLE316 HPTLEWFAAL326 GLRWYALPAV 336 SNMLLEIGGL346 EFPAAPFSGW356 YMSTEIGTRN366 LCDPHRYNIL376 EDVAVCMDLD 386 TRTTSSLWKD396 KAAVEINVAV406 LHSYQLAKVT416 IVDHHAATAS426 FMKHLENEQK 436 ARGGCPADWA446 WIVPPISGSL456 TPVFHQEMVN466 YFLSPAFRYQ476 PDPW |
|||||
|
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:104 or .A:105 or .A:247 or .A:334 or .A:336 or .A:338 or .A:339 or .A:353 or .A:354 or .A:355 or .A:356 or .A:357 or .A:358 or .A:361 or .A:447 or .A:475; color #00ffc7; 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 endothelial nitric oxide synthase heme domain in complex with 7-[(3-Ethyl-5-((methylamino)methyl)phenoxy)methyl]quinolin-2-amine | PDB:5UO9 | ||||
| Method | X-ray diffraction | Resolution | 2.19 Å | Mutation | No | [11] |
| PDB Sequence |
FPRVKNWEVG
77 SITYDTLSAQ87 AQQDGPCTPR97 RCLGSLVFPR107 KLAPEQLLSQ126 ARDFINQYYS 136 SIKRSGSQAH146 EQRLQEVEAE156 VAATGTYQLR166 ESELVFGAKQ176 AWRNAPRCVG 186 RIQWGKLQVF196 DARDCRSAQE206 MFTYICNHIK216 YATNRGNLRS226 AITVFPQRCP 236 GRGDFRIWNS246 QLVRYAGYRQ256 QDGSVRGDPA266 NVEITELCIQ276 HGWTPGNGRF 286 DVLPLLLQAP296 DEPPELFLLP306 PELVLEVPLE316 HPTLEWFAAL326 GLRWYALPAV 336 SNMLLEIGGL346 EFPAAPFSGW356 YMSTEIGTRN366 LCDPHRYNIL376 EDVAVCMDLD 386 TRTTSSLWKD396 KAAVEINVAV406 LHSYQLAKVT416 IVDHHAATAS426 FMKHLENEQK 436 ARGGCPADWA446 WIVPPISGSL456 TPVFHQEMVN466 YFLSPAFRYQ476 PDPW |
|||||
|
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:104 or .A:105 or .A:247 or .A:334 or .A:336 or .A:353 or .A:355 or .A:356 or .A:357 or .A:358 or .A:361 or .A:365 or .A:369 or .A:371 or .A:372 or .A:447; color #f3c393; 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 endothelial nitric oxide synthase heme domain in complex with 7-(4-(2-Aminoethyl)phenyl)-4-methylquinolin-2-amine | PDB:6POU | ||||
| Method | X-ray diffraction | Resolution | 2.19 Å | Mutation | Yes | [4] |
| PDB Sequence |
FPRVKNWEVG
77 SITYDTLSAQ87 AQQDGPCTPR97 RCLGSLVFPA119 PEQLLSQARD129 FINQYYSSIK 139 RSGSQAHEQR149 LQEVEAEVAA159 TGTYQLRESE169 LVFGAKQAWR179 NAPRCVGRIQ 189 WGKLQVFDAR199 DCRSAQEMFT209 YICNHIKYAT219 NRGNLRSAIT229 VFPQRCPGRG 239 DFRIWNSQLV249 RYAGYRQQDG259 SVRGDPANVE269 ITELCIQHGW279 TPGNGRFDVL 289 PLLLQAPDEP299 PELFLLPPEL309 VLEVPLEHPT319 LEWFAALGLR329 WYALPAVSNM 339 LLEIGGLEFP349 AAPFSGWYMS359 TEIGTRNLCD369 PHRYNILEDV379 AVCMDLDTRT 389 TSSLWKDKAA399 VEINVAVLHS409 YQLAKVTIVD419 HHAATASFMK429 HLENEQKARG 439 GCPADWAWIV449 PPISGSLTPV459 FHQEMVNYFL469 SPAFRYQPDP479 W |
|||||
|
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:102 or .A:104 or .A:105 or .A:247 or .A:334 or .A:336 or .A:353 or .A:354 or .A:355 or .A:356 or .A:357 or .A:358 or .A:361 or .A:365 or .A:371 or .A:446 or .A:447 or .A:475; 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 endothelial nitric oxide synthase heme domain in complex with (S)-3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-(2-(methylamino)propyl)benzonitrile | PDB:5UOC | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [11] |
| PDB Sequence |
FPRVKNWEVG
77 SITYDTLSAQ87 AQQDGPCTPR97 RCLGSLVFPR107 KLAPEQLLSQ126 ARDFINQYYS 136 SIKRSGSQAH146 EQRLQEVEAE156 VAATGTYQLR166 ESELVFGAKQ176 AWRNAPRCVG 186 RIQWGKLQVF196 DARDCRSAQE206 MFTYICNHIK216 YATNRGNLRS226 AITVFPQRCP 236 GRGDFRIWNS246 QLVRYAGYRQ256 QDGSVRGDPA266 NVEITELCIQ276 HGWTPGNGRF 286 DVLPLLLQAP296 DEPPELFLLP306 PELVLEVPLE316 HPTLEWFAAL326 GLRWYALPAV 336 SNMLLEIGGL346 EFPAAPFSGW356 YMSTEIGTRN366 LCDPHRYNIL376 EDVAVCMDLD 386 TRTTSSLWKD396 KAAVEINVAV406 LHSYQLAKVT416 IVDHHAATAS426 FMKHLENEQK 436 ARGGCPADWA446 WIVPPISGSL456 TPVFHQEMVN466 YFLSPAFRYQ476 PDPW |
|||||
|
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:104 or .A:334 or .A:336 or .A:338 or .A:339 or .A:353 or .A:354 or .A:355 or .A:356 or .A:357 or .A:358 or .A:361 or .A:365 or .A:447 or .A:475; 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 endothelial nitric oxide synthase heme domain in complex with 3-[(2-Amino-4-methylquinolin-7-yl)methoxy]-5-((methylamino)methyl)benzonitrile | PDB:5UOA | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [11] |
| PDB Sequence |
FPRVKNWEVG
77 SITYDTLSAQ87 AQQDGPCTPR97 RCLGSLVFPA119 PEQLLSQARD129 FINQYYSSIK 139 RSGSQAHEQR149 LQEVEAEVAA159 TGTYQLRESE169 LVFGAKQAWR179 NAPRCVGRIQ 189 WGKLQVFDAR199 DCRSAQEMFT209 YICNHIKYAT219 NRGNLRSAIT229 VFPQRCPGRG 239 DFRIWNSQLV249 RYAGYRQQDG259 SVRGDPANVE269 ITELCIQHGW279 TPGNGRFDVL 289 PLLLQAPDEP299 PELFLLPPEL309 VLEVPLEHPT319 LEWFAALGLR329 WYALPAVSNM 339 LLEIGGLEFP349 AAPFSGWYMS359 TEIGTRNLCD369 PHRYNILEDV379 AVCMDLDTRT 389 TSSLWKDKAA399 VEINVAVLHS409 YQLAKVTIVD419 HHAATASFMK429 HLENEQKARG 439 GCPADWAWIV449 PPISGSLTPV459 FHQEMVNYFL469 SPAFRYQPDP479 W |
|||||
|
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:102 or .A:104 or .A:246 or .A:266 or .A:334 or .A:336 or .A:338 or .A:353 or .A:354 or .A:355 or .A:356 or .A:357 or .A:358 or .A:361 or .A:365 or .A:369 or .A:370 or .A:371 or .A:372 or .A:446 or .A:447 or .A:475; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER102
3.428
VAL104
3.429
SER246
4.867
ALA266
4.060
PRO334
3.918
VAL336
3.322
ASN338
3.377
PHE353
4.022
SER354
4.201
GLY355
3.833
TRP356
2.784
|
|||||
| Ligand Name: 7-[3-(Aminomethyl)-4-ethoxyphenyl]-4-methylquinolin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human endothelialnitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-ethoxyphenyl)-4-methylquinolin-2-amine | PDB:6POX | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [4] |
| PDB Sequence |
FPRVKNWEVG
77 SITYDTLSAQ87 AQQDGPCTPR97 RCLGSLVFPP120 EQLLSQARDF130 INQYYSSIKR 140 SGSQAHEQRL150 QEVEAEVAAT160 GTYQLRESEL170 VFGAKQAWRN180 APRCVGRIQW 190 GKLQVFDARD200 CRSAQEMFTY210 ICNHIKYATN220 RGNLRSAITV230 FPQRCPGRGD 240 FRIWNSQLVR250 YAGYRQQDGS260 VRGDPANVEI270 TELCIQHGWT280 PGNGRFDVLP 290 LLLQAPDEPP300 ELFLLPPELV310 LEVPLEHPTL320 EWFAALGLRW330 YALPAVSNML 340 LEIGGLEFPA350 APFSGWYMST360 EIGTRNLCDP370 HRYNILEDVA380 VCMDLDTRTT 390 SSLWKDKAAV400 EINVAVLHSY410 QLAKVTIVDH420 HAATASFMKH430 LENEQKARGG 440 CPADWAWIVP450 PISGSLTPVF460 HQEMVNYFLS470 PAFRYQPDPW480 |
|||||
|
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:104 or .A:105 or .A:183 or .A:334 or .A:336 or .A:353 or .A:354 or .A:355 or .A:356 or .A:357 or .A:358 or .A:361 or .A:365 or .A:447 or .A:475; 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 endothelial nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-isopropoxyphenyl)-4-methylquinolin-2-amine | PDB:6POZ | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [4] |
| PDB Sequence |
FPRVKNWEVG
77 SITYDTLSAQ87 AQQDGPCTPR97 RCLGSLVFPA119 PEQLLSQARD129 FINQYYSSIK 139 RSGSQAHEQR149 LQEVEAEVAA159 TGTYQLRESE169 LVFGAKQAWR179 NAPRCVGRIQ 189 WGKLQVFDAR199 DCRSAQEMFT209 YICNHIKYAT219 NRGNLRSAIT229 VFPQRCPGRG 239 DFRIWNSQLV249 RYAGYRQQDG259 SVRGDPANVE269 ITELCIQHGW279 TPGNGRFDVL 289 PLLLQAPDEP299 PELFLLPPEL309 VLEVPLEHPT319 LEWFAALGLR329 WYALPAVSNM 339 LLEIGGLEFP349 AAPFSGWYMS359 TEIGTRNLCD369 PHRYNILEDV379 AVCMDLDTRT 389 TSSLWKDKAA399 VEINVAVLHS409 YQLAKVTIVD419 HHAATASFMK429 HLENEQKARG 439 GCPADWAWIV449 PPISGSLTPV459 FHQEMVNYFL469 SPAFRYQPDP479 W |
|||||
|
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:74 or .A:104 or .A:105 or .A:183 or .A:334 or .A:336 or .A:353 or .A:354 or .A:355 or .A:356 or .A:357 or .A:358 or .A:361 or .A:445 or .A:447 or .A:460 or .A:461 or .A:462 or .A:475; 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-3-yl)methoxy]phenyl}-4-methylquinolin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-(pyridin-3-ylmethoxy)phenyl)-4-methylquinolin-2-amine | PDB:6PP4 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [4] |
| PDB Sequence |
FPRVKNWEVG
77 SITYDTLSAQ87 AQQDGPCTPR97 RCLGSLVFPR107 KLAPEQLLSQ126 ARDFINQYYS 136 SIKRSGSQAH146 EQRLQEVEAE156 VAATGTYQLR166 ESELVFGAKQ176 AWRNAPRCVG 186 RIQWGKLQVF196 DARDCRSAQE206 MFTYICNHIK216 YATNRGNLRS226 AITVFPQRCP 236 GRGDFRIWNS246 QLVRYAGYRQ256 QDGSVRGDPA266 NVEITELCIQ276 HGWTPGNGRF 286 DVLPLLLQAP296 DEPPELFLLP306 PELVLEVPLE316 HPTLEWFAAL326 GLRWYALPAV 336 SNMLLEIGGL346 EFPAAPFSGW356 YMSTEIGTRN366 LCDPHRYNIL376 EDVAVCMDLD 386 TRTTSSLWKD396 KAAVEINVAV406 LHSYQLAKVT416 IVDHHAATAS426 FMKHLENEQK 436 ARGGCPADWA446 WIVPPISGSL456 TPVFHQEMVN466 YFLSPAFRYQ476 PDPW |
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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:104 or .A:105 or .A:334 or .A:336 or .A:353 or .A:354 or .A:355 or .A:356 or .A:357 or .A:358 or .A:361 or .A:365 or .A:447; color #f3c393; 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 the human endothelial nitric oxide synthase heme domain in complex with N-(1-(Piperidin-4-yl)indolin-5-yl)thiophene-2-carboximidamide | PDB:6CIF | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [8] |
| PDB Sequence |
FPRVKNWEVG
77 SITYDTLSAQ87 AQQDGPCTPR97 RCLGSLVFPR107 KLAPEQLLSQ126 ARDFINQYYS 136 SIKRSGSQAH146 EQRLQEVEAE156 VAATGTYQLR166 ESELVFGAKQ176 AWRNAPRCVG 186 RIQWGKLQVF196 DARDCRSAQE206 MFTYICNHIK216 YATNRGNLRS226 AITVFPQRCP 236 GRGDFRIWNS246 QLVRYAGYRQ256 QDGSVRGDPA266 NVEITELCIQ276 HGWTPGNGRF 286 DVLPLLLQAP296 DEPPELFLLP306 PELVLEVPLE316 HPTLEWFAAL326 GLRWYALPAV 336 SNMLLEIGGL346 EFPAAPFSGW356 YMSTEIGTRN366 LCDPHRYNIL376 EDVAVCMDLD 386 TRTTSSLWKD396 KAAVEINVAV406 LHSYQLAKVT416 IVDHHAATAS426 FMKHLENEQK 436 ARGGCPADWA446 WIVPPISGSL456 TPVFHQEMVN466 YFLSPAFRYQ476 PDPW |
|||||
|
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:105 or .A:247 or .A:334 or .A:335 or .A:336 or .A:338 or .A:339 or .A:353 or .A:354 or .A:355 or .A:356 or .A:357 or .A:358 or .A:361 or .A:475; 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 endothelial nitric oxide synthase heme domain in complex with 6-(3-fluoro-5-(3-(methylamino)prop-1-yn-1-yl)phenethyl)-4-methylpyridin-2-amine | PDB:6NH1 | ||||
| Method | X-ray diffraction | Resolution | 2.22 Å | Mutation | No | [5] |
| PDB Sequence |
FPRVKNWEVG
77 SITYDTLSAQ87 AQQDGPCTPR97 RCLGSLVFPR107 KLAPEQLLSQ126 ARDFINQYYS 136 SIKRSGSQAH146 EQRLQEVEAE156 VAATGTYQLR166 ESELVFGAKQ176 AWRNAPRCVG 186 RIQWGKLQVF196 DARDCRSAQE206 MFTYICNHIK216 YATNRGNLRS226 AITVFPQRCP 236 GRGDFRIWNS246 QLVRYAGYRQ256 QDGSVRGDPA266 NVEITELCIQ276 HGWTPGNGRF 286 DVLPLLLQAP296 DEPPELFLLP306 PELVLEVPLE316 HPTLEWFAAL326 GLRWYALPAV 336 SNMLLEIGGL346 EFPAAPFSGW356 YMSTEIGTRN366 LCDPHRYNIL376 EDVAVCMDLD 386 TRTTSSLWKD396 KAAVEINVAV406 LHSYQLAKVT416 IVDHHAATAS426 FMKHLENEQK 436 ARGGCPADWA446 WIVPPISGSL456 TPVFHQEMVN466 YFLSPAFRYQ476 PDPW |
|||||
|
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:104 or .A:246 or .A:247 or .A:334 or .A:336 or .A:338 or .A:353 or .A:354 or .A:355 or .A:356 or .A:357 or .A:358 or .A:361 or .A:447; 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)benzonitrile | Ligand Info | |||||
| Structure Description | Structure of human endothelial nitric oxide synthase heme domain in complex with 4-(2-(((2-Amino-4-methylquinolin-7-yl)methyl)amino)ethyl)benzonitrile | PDB:5VVD | ||||
| Method | X-ray diffraction | Resolution | 2.25 Å | Mutation | No | [10] |
| PDB Sequence |
FPRVKNWEVG
77 SITYDTLSAQ87 AQQDGPCTPR97 RCLGSLVFPR107 KLAPEQLLSQ126 ARDFINQYYS 136 SIKRSGSQAH146 EQRLQEVEAE156 VAATGTYQLR166 ESELVFGAKQ176 AWRNAPRCVG 186 RIQWGKLQVF196 DARDCRSAQE206 MFTYICNHIK216 YATNRGNLRS226 AITVFPQRCP 236 GRGDFRIWNS246 QLVRYAGYRQ256 QDGSVRGDPA266 NVEITELCIQ276 HGWTPGNGRF 286 DVLPLLLQAP296 DEPPELFLLP306 PELVLEVPLE316 HPTLEWFAAL326 GLRWYALPAV 336 SNMLLEIGGL346 EFPAAPFSGW356 YMSTEIGTRN366 LCDPHRYNIL376 EDVAVCMDLD 386 TRTTSSLWKD396 KAAVEINVAV406 LHSYQLAKVT416 IVDHHAATAS426 FMKHLENEQK 436 ARGGCPADWA446 WIVPPISGSL456 TPVFHQEMVN466 YFLSPAFRYQ476 PDPW |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .9OG or .9OG2 or .9OG3 or :39OG;style chemicals stick;color identity;select .A:104 or .A:105 or .A:334 or .A:336 or .A:353 or .A:354 or .A:355 or .A:356 or .A:357 or .A:358 or .A:361 or .A:447; 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-fluoropyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(3-fluoro-5-(2-((2R,4S)-4-fluoropyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine | PDB:6NH4 | ||||
| Method | X-ray diffraction | Resolution | 2.27 Å | Mutation | No | [5] |
| PDB Sequence |
FPRVKNWEVG
77 SITYDTLSAQ87 AQQDGPCTPR97 RCLGSLVFPR107 KLAPEQLLSQ126 ARDFINQYYS 136 SIKRSGSQAH146 EQRLQEVEAE156 VAATGTYQLR166 ESELVFGAKQ176 AWRNAPRCVG 186 RIQWGKLQVF196 DARDCRSAQE206 MFTYICNHIK216 YATNRGNLRS226 AITVFPQRCP 236 GRGDFRIWNS246 QLVRYAGYRQ256 QDGSVRGDPA266 NVEITELCIQ276 HGWTPGNGRF 286 DVLPLLLQAP296 DEPPELFLLP306 PELVLEVPLE316 HPTLEWFAAL326 GLRWYALPAV 336 SNMLLEIGGL346 EFPAAPFSGW356 YMSTEIGTRN366 LCDPHRYNIL376 EDVAVCMDLD 386 TRTTSSLWKD396 KAAVEINVAV406 LHSYQLAKVT416 IVDHHAATAS426 FMKHLENEQK 436 ARGGCPADWA446 WIVPPISGSL456 TPVFHQEMVN466 YFLSPAFRYQ476 PDPW |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .KLA or .KLA2 or .KLA3 or :3KLA;style chemicals stick;color identity;select .A:74 or .A:104 or .A:105 or .A:247 or .A:334 or .A:336 or .A:338 or .A:353 or .A:354 or .A:355 or .A:356 or .A:357 or .A:358 or .A:361 or .A:365 or .A:445 or .A:447 or .A:460 or .A:461 or .A:462 or .A:463 or .A:475; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP74
3.760
VAL104
4.080
PHE105
3.406
GLN247
4.187
PRO334
3.748
VAL336
3.815
ASN338
4.375
PHE353
3.860
SER354
3.936
GLY355
3.670
TRP356
3.217
|
|||||
| Ligand Name: 3-[(2-Amino-4-Methylquinolin-7-Yl)methoxy]-5-[(2r)-2-(Methylamino)propyl]benzonitrile | Ligand Info | |||||
| Structure Description | Structure of human endothelial nitric oxide synthase heme domain in complex with (R)-3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-(2-(methylamino)propyl)benzonitrile | PDB:5UOB | ||||
| Method | X-ray diffraction | Resolution | 2.29 Å | Mutation | No | [11] |
| PDB Sequence |
FPRVKNWEVG
77 SITYDTLSAQ87 AQQDGPCTPR97 RCLGSLVFPR107 KLAPEQLLSQ126 ARDFINQYYS 136 SIKRSGSQAH146 EQRLQEVEAE156 VAATGTYQLR166 ESELVFGAKQ176 AWRNAPRCVG 186 RIQWGKLQVF196 DARDCRSAQE206 MFTYICNHIK216 YATNRGNLRS226 AITVFPQRCP 236 GRGDFRIWNS246 QLVRYAGYRQ256 QDGSVRGDPA266 NVEITELCIQ276 HGWTPGNGRF 286 DVLPLLLQAP296 DEPPELFLLP306 PELVLEVPLE316 HPTLEWFAAL326 GLRWYALPAV 336 SNMLLEIGGL346 EFPAAPFSGW356 YMSTEIGTRN366 LCDPHRYNIL376 EDVAVCMDLD 386 TRTTSSLWKD396 KAAVEINVAV406 LHSYQLAKVT416 IVDHHAATAS426 FMKHLENEQK 436 ARGGCPADWA446 WIVPPISGSL456 TPVFHQEMVN466 YFLSPAFRYQ476 PDPW |
|||||
|
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:102 or .A:104 or .A:105 or .A:183 or .A:247 or .A:250 or .A:265 or .A:266 or .A:334 or .A:336 or .A:353 or .A:354 or .A:355 or .A:356 or .A:357 or .A:358 or .A:361 or .A:365 or .A:369 or .A:370 or .A:371 or .A:372 or .A:446 or .A:447 or .A:475; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
SER102
3.415
VAL104
3.328
PHE105
4.716
ARG183
3.536
GLN247
4.306
ARG250
3.399
PRO265
4.944
ALA266
3.841
PRO334
3.903
VAL336
3.438
PHE353
3.505
SER354
4.865
GLY355
4.478
|
|||||
| 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 endothelial nitric oxide synthase heme domain in complex with (R)-6-(3-fluoro-5-(2-(pyrrolidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine | PDB:6NH2 | ||||
| Method | X-ray diffraction | Resolution | 2.29 Å | Mutation | No | [5] |
| PDB Sequence |
FPRVKNWEVG
77 SITYDTLSAQ87 AQQDGPCTPR97 RCLGSLVFPR107 KLAPEQLLSQ126 ARDFINQYYS 136 SIKRSGSQAH146 EQRLQEVEAE156 VAATGTYQLR166 ESELVFGAKQ176 AWRNAPRCVG 186 RIQWGKLQVF196 DARDCRSAQE206 MFTYICNHIK216 YATNRGNLRS226 AITVFPQRCP 236 GRGDFRIWNS246 QLVRYAGYRQ256 QDGSVRGDPA266 NVEITELCIQ276 HGWTPGNGRF 286 DVLPLLLQAP296 DEPPELFLLP306 PELVLEVPLE316 HPTLEWFAAL326 GLRWYALPAV 336 SNMLLEIGGL346 EFPAAPFSGW356 YMSTEIGTRN366 LCDPHRYNIL376 EDVAVCMDLD 386 TRTTSSLWKD396 KAAVEINVAV406 LHSYQLAKVT416 IVDHHAATAS426 FMKHLENEQK 436 ARGGCPADWA446 WIVPPISGSL456 TPVFHQEMVN466 YFLSPAFRYQ476 PDPW |
|||||
|
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:74 or .A:104 or .A:105 or .A:183 or .A:247 or .A:334 or .A:336 or .A:353 or .A:354 or .A:355 or .A:356 or .A:357 or .A:358 or .A:361 or .A:365 or .A:445 or .A:447 or .A:460 or .A:461 or .A:462 or .A:463 or .A:475; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TRP74
3.465
VAL104
3.591
PHE105
3.561
ARG183
4.873
GLN247
4.022
PRO334
3.623
VAL336
3.881
PHE353
3.791
SER354
4.003
GLY355
3.680
TRP356
2.898
|
|||||
| Ligand Name: 7-[3-(Aminomethyl)-4-propoxyphenyl]-4-methylquinolin-2-amine | Ligand Info | |||||
| Structure Description | Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-propoxyphenyl)-4-methylquinolin-2-amine | PDB:6POY | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [4] |
| PDB Sequence |
FPRVKNWEVG
77 SITYDTLSAQ87 AQQDGPCTPR97 RCLGSLVFPR107 KLAPEQLLSQ126 ARDFINQYYS 136 SIKRSGSQAH146 EQRLQEVEAE156 VAATGTYQLR166 ESELVFGAKQ176 AWRNAPRCVG 186 RIQWGKLQVF196 DARDCRSAQE206 MFTYICNHIK216 YATNRGNLRS226 AITVFPQRCP 236 GRGDFRIWNS246 QLVRYAGYRQ256 QDGSVRGDPA266 NVEITELCIQ276 HGWTPGNGRF 286 DVLPLLLQAP296 DEPPELFLLP306 PELVLEVPLE316 HPTLEWFAAL326 GLRWYALPAV 336 SNMLLEIGGL346 EFPAAPFSGW356 YMSTEIGTRN366 LCDPHRYNIL376 EDVAVCMDLD 386 TRTTSSLWKD396 KAAVEINVAV406 LHSYQLAKVT416 IVDHHAATAS426 FMKHLENEQK 436 ARGGCPADWA446 WIVPPISGSL456 TPVFHQEMVN466 YFLSPAFRYQ476 PDPW |
|||||
|
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:104 or .A:105 or .A:334 or .A:336 or .A:339 or .A:353 or .A:354 or .A:355 or .A:356 or .A:357 or .A:358 or .A:361 or .A:447 or .A:475; color #00ffc7; 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 endothelial nitric oxide synthase heme domain in complex with 4-(2-(((2-Amino-4-methylquinolin-7-yl)methyl)amino)ethyl)-2-methylbenzonitrile | PDB:5VVC | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [10] |
| PDB Sequence |
FPRVKNWEVG
77 SITYDTLSAQ87 AQQDGPCTPR97 RCLGSLVFPR107 KLAPEQLLSQ126 ARDFINQYYS 136 SIKRSGSQAH146 EQRLQEVEAE156 VAATGTYQLR166 ESELVFGAKQ176 AWRNAPRCVG 186 RIQWGKLQVF196 DARDCRSAQE206 MFTYICNHIK216 YATNRGNLRS226 AITVFPQRCP 236 GRGDFRIWNS246 QLVRYAGYRQ256 QDGSVRGDPA266 NVEITELCIQ276 HGWTPGNGRF 286 DVLPLLLQAP296 DEPPELFLLP306 PELVLEVPLE316 HPTLEWFAAL326 GLRWYALPAV 336 SNMLLEIGGL346 EFPAAPFSGW356 YMSTEIGTRN366 LCDPHRYNIL376 EDVAVCMDLD 386 TRTTSSLWKD396 KAAVEINVAV406 LHSYQLAKVT416 IVDHHAATAS426 FMKHLENEQK 436 ARGGCPADWA446 WIVPPISGSL456 TPVFHQEMVN466 YFLSPAFRYQ476 PDPW |
|||||
|
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:104 or .A:105 or .A:334 or .A:336 or .A:353 or .A:354 or .A:355 or .A:356 or .A:357 or .A:358 or .A:361 or .A:447 or .A:475; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (3S,5E)-3-propyl-3,4-dihydrothieno[2,3-f][1,4]oxazepin-5(2H)-imine | Ligand Info | |||||
| Structure Description | Structure of inhibited human eNOS oxygenase domain | PDB:3EAH | ||||
| Method | X-ray diffraction | Resolution | 2.44 Å | Mutation | No | [12] |
| PDB Sequence |
FPRVKNWEVG
46 SITYDTLSAQ56 AQQDGPCTPR66 RCLGSLVFPE87 QLLSQARDFI97 NQYYSSIKRS 107 GSQAHEQRLQ117 EVEAEVAATG127 TYQLRESELV137 FGAKQAWRNA147 PRCVGRIQWG 157 KLQVFDARDC167 RSAQEMFTYI177 CNHIKYATNR187 GNLRSAITVF197 PQRCPGRGDF 207 RIWNSQLVRY217 AGYRQQDGSV227 RGDPANVEIT237 ELCIQHGWTP247 GNGRFDVLPL 257 LLQAPDEPPE267 LFLLPPELVL277 EVPLEHPTLE287 WFAALGLRWY297 ALPAVSNMLL 307 EIGGLEFPAA317 PFSGWYMSTE327 IGTRNLCDPH337 RYNILEDVAV347 CMDLDTRTTS 357 SLWKDKAAVE367 INVAVLHSYQ377 LAKVTIVDHH387 AATASFMKHL397 ENEQKARGGC 407 PADWAWIVPP417 ISGSLTPVFH427 QEMVNYFLSP437 AFRYQPDPW
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .327 or .3272 or .3273 or :3327;style chemicals stick;color identity;select .A:213 or .A:297 or .A:300 or .A:302 or .A:319 or .A:320 or .A:321 or .A:322 or .A:323 or .A:324 or .A:327; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: Ferroheme c(2-) | Ligand Info | |||||
| Structure Description | Structure of inhibited human eNOS oxygenase domain | PDB:3EAH | ||||
| Method | X-ray diffraction | Resolution | 2.44 Å | Mutation | No | [12] |
| PDB Sequence |
FPRVKNWEVG
46 SITYDTLSAQ56 AQQDGPCTPR66 RCLGSLVFPE87 QLLSQARDFI97 NQYYSSIKRS 107 GSQAHEQRLQ117 EVEAEVAATG127 TYQLRESELV137 FGAKQAWRNA147 PRCVGRIQWG 157 KLQVFDARDC167 RSAQEMFTYI177 CNHIKYATNR187 GNLRSAITVF197 PQRCPGRGDF 207 RIWNSQLVRY217 AGYRQQDGSV227 RGDPANVEIT237 ELCIQHGWTP247 GNGRFDVLPL 257 LLQAPDEPPE267 LFLLPPELVL277 EVPLEHPTLE287 WFAALGLRWY297 ALPAVSNMLL 307 EIGGLEFPAA317 PFSGWYMSTE327 IGTRNLCDPH337 RYNILEDVAV347 CMDLDTRTTS 357 SLWKDKAAVE367 INVAVLHSYQ377 LAKVTIVDHH387 AATASFMKHL397 ENEQKARGGC 407 PADWAWIVPP417 ISGSLTPVFH427 QEMVNYFLSP437 AFRYQPDPW
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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:140 or .A:144 or .A:147 or .A:149 or .A:150 or .A:151 or .A:152 or .A:155 or .A:159 or .A:192 or .A:194 or .A:305 or .A:319 or .A:320 or .A:321 or .A:322 or .A:323 or .A:324 or .A:327 or .A:384 or .A:413 or .A:439 or .A:441; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ALA140
4.798
TRP144
3.289
ALA147
3.850
ARG149
3.346
CYS150
2.367
VAL151
3.525
GLY152
4.038
GLN155
3.884
LEU159
3.805
SER192
3.706
ILE194
4.973
MET305
3.961
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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 | Conformational changes in nitric oxide synthases induced by chlorzoxazone and nitroindazoles: crystallographic and computational analyses of inhibitor potency. Biochemistry. 2002 Nov 26;41(47):13915-25. | ||||
| REF 3 | Structural characterization of nitric oxide synthase isoforms reveals striking active-site conservation. Nat Struct Biol. 1999 Mar;6(3):233-42. | ||||
| REF 4 | 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 5 | 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 6 | 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 7 | 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 8 | Structural Basis for Isoform Selective Nitric Oxide Synthase Inhibition by Thiophene-2-carboximidamides. Biochemistry. 2018 Nov 6;57(44):6319-6325. | ||||
| REF 9 | Inhibition of bacterial nitric oxide synthase as an antimicrobial tool in fighting some antibiotic-resistant pathogens | ||||
| REF 10 | 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 11 | 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 12 | Anchored plasticity opens doors for selective inhibitor design in nitric oxide synthase. Nat Chem Biol. 2008 Nov;4(11):700-7. | ||||
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