Target Binding Site Detail
Target General Information | Top | ||||
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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 |
Ligand General Information | Top | ||||
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Ligand Name | BH4 | Ligand Info | |||
Canonical SMILES | CC(C(C1CNC2=C(N1)C(=O)NC(=N2)N)O)O | ||||
InChI | 1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4+,6-/m0/s1 | ||||
InChIKey | FNKQXYHWGSIFBK-RPDRRWSUSA-N | ||||
PubChem Compound ID | 135398654 |
Drug Binding Sites of Target | Top | |||||
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PDB ID: 4D1P 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 | ||||||
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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PDB ID: 6PP1 Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-(cyclopropylmethoxy)phenyl)-4-methylquinolin-2-amine | ||||||
Method | X-ray diffraction | Resolution | 1.76 Å | Mutation | Yes | [2] |
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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PDB ID: 6NH8 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 | ||||||
Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [3] |
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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PDB ID: 4D1O Structure of human endothelial nitric oxide synthase heme domain with L-Arg bound | ||||||
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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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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PDB ID: 6NHF 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 | ||||||
Method | X-ray diffraction | Resolution | 1.83 Å | Mutation | No | [3] |
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 .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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PDB ID: 7TSG Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(3-(dimethylamino)propyl)-4-methylpyridin-2-amine | ||||||
Method | X-ray diffraction | Resolution | 1.85 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 |
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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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PDB ID: 7TSM 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 | ||||||
Method | X-ray diffraction | Resolution | 1.85 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 |
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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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PDB ID: 7TSL Structure of human endothelial nitric oxide synthase heme domain in complex with 4-methyl-6-(3-(4-methylpiperazin-1-yl)propyl)pyridin-2-amine | ||||||
Method | X-ray diffraction | Resolution | 1.90 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 .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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PDB ID: 7UAO Structure of human endothelial nitric oxide synthase heme domain in complex with (6-(3-(4,4-difluoropiperidin-1-yl)propyl)-4-methylpyridin-2-amine) | ||||||
Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | Yes | [4] |
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 .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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PDB ID: 6AV7 Structure of human endothelial nitric oxide synthase heme domain in complex with HW69 | ||||||
Method | X-ray diffraction | Resolution | 1.92 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 .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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PDB ID: 6CIE 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 | ||||||
Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [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 .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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PDB ID: 6PP3 Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-(pyridin-2-ylmethoxy)phenyl)-4-methylquinolin-2-amine | ||||||
Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | Yes | [2] |
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 .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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PDB ID: 6NH5 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 | ||||||
Method | X-ray diffraction | Resolution | 1.96 Å | Mutation | No | [3] |
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 .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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PDB ID: 7M56 Structure of human endothelial nitric oxide synthase heme domain in complex with 7-((3-(3-aminophenethyl)phenoxy)methyl)quinolin-2-amine | ||||||
Method | X-ray diffraction | Resolution | 1.96 Å | Mutation | Yes | [7] |
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 .H4B or .H4B2 or .H4B3 or :3H4B;style chemicals stick;color identity;select .A:102 or .A:104 or .A:365 or .A:446 or .A:447; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PDB ID: 6PP0 Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-(cyclobutylmethoxy)phenyl)-4-methylquinolin-2-amine | ||||||
Method | X-ray diffraction | Resolution | 1.97 Å | Mutation | Yes | [2] |
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 .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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PDB ID: 7TSO Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(3-(3,3-difluoroazetidin-1-yl)propyl)-4-methylpyridin-2-amine | ||||||
Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [4] |
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 .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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PDB ID: 7TSP 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 | ||||||
Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [4] |
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 .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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PDB ID: 6PP2 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 | ||||||
Method | X-ray diffraction | Resolution | 2.02 Å | Mutation | Yes | [2] |
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 .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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PDB ID: 6POV Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(3-(2-Aminoethyl)phenyl)-4-methylquinolin-2-amine | ||||||
Method | X-ray diffraction | Resolution | 2.05 Å | Mutation | Yes | [2] |
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 .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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PDB ID: 7TSK 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 | ||||||
Method | X-ray diffraction | Resolution | 2.05 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 .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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PDB ID: 7TSN 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 | ||||||
Method | X-ray diffraction | Resolution | 2.08 Å | Mutation | Yes | [4] |
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 .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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PDB ID: 7TSI Structure of human endothelial nitric oxide synthase heme domain in complex with 4-methyl-6-(3-((methylamino)methyl)phenyl)pyridin-2-amine | ||||||
Method | X-ray diffraction | Resolution | 2.10 Å | Mutation | Yes | [4] |
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 .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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PDB ID: 5VVB Structure of human endothelial nitric oxide synthase heme domain in complex with 4-(2-(((2-Aminoquinolin-7-yl)methyl)amino)ethyl)-2-methylbenzonitrile | ||||||
Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [8] |
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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PDB ID: 6POW Structure of human endotheial nitric oxide synthase heme domain in complex with 7-(5-(Aminomethyl)pyridin-3-yl)-4-methylquinolin-2-amine | ||||||
Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | Yes | [2] |
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 .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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PDB ID: 7TSH Structure of human endothelial nitric oxide synthase heme domain in complex with 4-methyl-6-(3-(methylamino)propyl)pyridin-2-amine | ||||||
Method | X-ray diffraction | Resolution | 2.15 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 .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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PDB ID: 5UO8 Structure of human endothelial nitric oxide synthase heme domain in complex with 3-[(2-aminoquinolin-7-yl)methoxy]-5-((methylamino)methyl)benzonitrile | ||||||
Method | X-ray diffraction | Resolution | 2.18 Å | Mutation | No | [9] |
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 .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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PDB ID: 5UO9 Structure of human endothelial nitric oxide synthase heme domain in complex with 7-[(3-Ethyl-5-((methylamino)methyl)phenoxy)methyl]quinolin-2-amine | ||||||
Method | X-ray diffraction | Resolution | 2.19 Å | Mutation | No | [9] |
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 .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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PDB ID: 6NH6 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 | ||||||
Method | X-ray diffraction | Resolution | 2.19 Å | Mutation | No | [3] |
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 .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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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PDB ID: 5UOC 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 | ||||||
Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [9] |
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 .H4B or .H4B2 or .H4B3 or :3H4B;style chemicals stick;color identity;select .A:102 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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PDB ID: 6CIF Structure of the human endothelial nitric oxide synthase heme domain in complex with N-(1-(Piperidin-4-yl)indolin-5-yl)thiophene-2-carboximidamide | ||||||
Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [6] |
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 .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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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PDB ID: 6POX Structure of human endothelialnitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-ethoxyphenyl)-4-methylquinolin-2-amine | ||||||
Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [2] |
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 .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 or .A:451; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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PDB ID: 6POZ Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-isopropoxyphenyl)-4-methylquinolin-2-amine | ||||||
Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [2] |
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 .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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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PDB ID: 6PP4 Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-(pyridin-3-ylmethoxy)phenyl)-4-methylquinolin-2-amine | ||||||
Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [2] |
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 .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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PDB ID: 5VVD Structure of human endothelial nitric oxide synthase heme domain in complex with 4-(2-(((2-Amino-4-methylquinolin-7-yl)methyl)amino)ethyl)benzonitrile | ||||||
Method | X-ray diffraction | Resolution | 2.25 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 |
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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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PDB ID: 6NH2 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 | ||||||
Method | X-ray diffraction | Resolution | 2.29 Å | Mutation | No | [3] |
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 .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 or .A:449; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PDB ID: 6POY Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-propoxyphenyl)-4-methylquinolin-2-amine | ||||||
Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | Yes | [2] |
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 .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 #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PDB ID: 5VVC 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 | ||||||
Method | X-ray diffraction | Resolution | 2.40 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 |
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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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PDB ID: 3NOS HUMAN ENDOTHELIAL NITRIC OXIDE SYNTHASE WITH ARGININE SUBSTRATE | ||||||
Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [10] |
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 .H4B or .H4B2 or .H4B3 or :3H4B;style chemicals stick;color identity;select .A:102 or .A:104 or .A:365 or .A:446 or .A:447 or .A:448 or .A:449; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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References | Top | ||||
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REF 1 | Structures of human constitutive nitric oxide synthases. Acta Crystallogr D Biol Crystallogr. 2014 Oct;70(Pt 10):2667-74. | ||||
REF 2 | 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 3 | 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 4 | 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 5 | 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 6 | Structural Basis for Isoform Selective Nitric Oxide Synthase Inhibition by Thiophene-2-carboximidamides. Biochemistry. 2018 Nov 6;57(44):6319-6325. | ||||
REF 7 | Inhibition of bacterial nitric oxide synthase as an antimicrobial tool in fighting some antibiotic-resistant pathogens | ||||
REF 8 | 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 9 | Nitrile in the Hole: Discovery of a Small Auxiliary Pocket in Neuronal Nitric Oxide Synthase Leading to the Development of Potent and Selective 2-Aminoquinoline Inhibitors. J Med Chem. 2017 May 11;60(9):3958-3978. | ||||
REF 10 | Structural characterization of nitric oxide synthase isoforms reveals striking active-site conservation. Nat Struct Biol. 1999 Mar;6(3):233-42. |
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