Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T02703 | Target Info | |||
| Target Name | Nitric-oxide synthase inducible (NOS2) | ||||
| Synonyms | iNOS; Peptidyl-cysteine S-nitrosylase NOS2; Nitric oxide synthase, inducible; NOS2A; NOS type II; Inducible NOS; Inducible NO synthase; Hepatocyte NOS; HEP-NOS | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | NOS2 | ||||
| Biochemical Class | Paired donor oxygen oxidoreductase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| 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 | |||||
|---|---|---|---|---|---|---|
| PDB ID: 1NSI HUMAN INDUCIBLE NITRIC OXIDE SYNTHASE, ZN-BOUND, L-ARG COMPLEX | ||||||
| Method | X-ray diffraction | Resolution | 2.55 Å | Mutation | No | [1] |
| PDB Sequence |
RHVRIKNWGS
92 GMTFQDTLHH102 KAKGILTCRS112 KSCLGSIMTP122 KSLTRGPRDK132 PTPPDELLPQ 142 AIEFVNQYYG152 SFKEAKIEEH162 LARVEAVTKE172 IETTGTYQLT182 GDELIFATKQ 192 AWRNAPRCIG202 RIQWSNLQVF212 DARSCSTARE222 MFEHICRHVR232 YSTNNGNIRS 242 AITVFPQRSD252 GKHDFRVWNA262 QLIRYAGYQM272 PDGSIRGDPA282 NVEFTQLCID 292 LGWKPKYGRF302 DVVPLVLQAN312 GRDPELFEIP322 PDLVLEVAME332 HPKYEWFREL 342 ELKWYALPAV352 ANMLLEVGGL362 EFPGCPFNGW372 YMGTEIGVRD382 FCDVQRYNIL 392 EEVGRRMGLE402 THKLASLWKD412 QAVVEINIAV422 LHSFQKQNVT432 IMDHHSAAES 442 FMKYMQNEYR452 SRGGCPADWI462 WLVPPMSGSI472 TPVFHQEMLN482 YVLSPFYYYQ 492 VEAWKTHVWQ502
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| PDB ID: 2NSI HUMAN INDUCIBLE NITRIC OXIDE SYNTHASE, ZN-FREE, SEITU COMPLEX | ||||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [1] |
| PDB Sequence |
RHVRIKNWGS
92 GMTFQDTLHH102 KAKGILTCRS112 KSCLGSIMTP122 KSLTRGPRDK132 PTPPDELLPQ 142 AIEFVNQYYG152 SFKEAKIEEH162 LARVEAVTKE172 IETTGTYQLT182 GDELIFATKQ 192 AWRNAPRCIG202 RIQWSNLQVF212 DARSCSTARE222 MFEHICRHVR232 YSTNNGNIRS 242 AITVFPQRSD252 GKHDFRVWNA262 QLIRYAGYQM272 PDGSIRGDPA282 NVEFTQLCID 292 LGWKPKYGRF302 DVVPLVLQAN312 GRDPELFEIP322 PDLVLEVAME332 HPKYEWFREL 342 ELKWYALPAV352 ANMLLEVGGL362 EFPGCPFNGW372 YMGTEIGVRD382 FCDVQRYNIL 392 EEVGRRMGLE402 THKLASLWKD412 QAVVEINIAV422 LHSFQKQNVT432 IMDHHSAAES 442 FMKYMQNEYR452 SRGGCPADWI462 WLVPPMSGSI472 TPVFHQEMLN482 YVLSPFYYYQ 492 VEAWKTHVWQ502
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| PDB ID: 4CX7 Structure of human iNOS heme domain in complex with (R)-6-(3-AMINO-2-(5-(2-(6-AMINO-4- METHYLPYRIDIN-2-YL)ETHYL)PYRIDIN-3-YL)PROPYL)-4- METHYLPYRIDIN-2-AMINE | ||||||
| Method | X-ray diffraction | Resolution | 3.16 Å | Mutation | No | [2] |
| PDB Sequence |
RHVRIKNWGS
92 GMTFQDTLHH102 KAKGICLGSI119 MTPKSLTRGP129 RDKPTPPDEL139 LPQAIEFVNQ 149 YYGSFKEAKI159 EEHLARVEAV169 TKEIETTGTY179 QLTGDELIFA189 TKQAWRNAPR 199 CIGRIQWSNL209 QVFDARSCST219 AREMFEHICR229 HVRYSTNNGN239 IRSAITVFPQ 249 RSDGKHDFRV259 WNAQLIRYAG269 YQMPDGSIRG279 DPANVEFTQL289 CIDLGWKPKY 299 GRFDVVPLVL309 QANGRDPELF319 EIPPDLVLEV329 AMEHPKYEWF339 RELELKWYAL 349 PAVANMLLEV359 GGLEFPGCPF369 NGWYMGTEIG379 VRDFCDVQRY389 NILEEVGRRM 399 GLETHKLASL409 WKDQAVVEIN419 IAVLHSFQKQ429 NVTIMDHHSA439 AESFMKYMQN 449 EYRSRGGCPA459 DWIWLVPPMS469 GSITPVFHQE479 MLNYVLSPFY489 YYQVEAWKTH 499 VWQD
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| PDB ID: 3E7G Structure of human INOSOX with inhibitor AR-C95791 | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [3] |
| PDB Sequence |
RHVRIKNWGS
92 GMTFQDTLHH102 KAKGILTCRS112 KSCLGSIMTP122 KSLTRGPRDK132 PTPPDELLPQ 142 AIEFVNQYYG152 SFKEAKIEEH162 LARVEAVTKE172 IETTGTYQLT182 GDELIFATKQ 192 AWRNAPRCIG202 RIQWSNLQVF212 DARSCSTARE222 MFEHICRHVR232 YSTNNGNIRS 242 AITVFPQRSD252 GKHDFRVWNA262 QLIRYAGYQM272 PDGSIRGDPA282 NVEFTQLCID 292 LGWKPKYGRF302 DVVPLVLQAN312 GRDPELFEIP322 PDLVLEVAME332 HPKYEWFREL 342 ELKWYALPAV352 ANMLLEVGGL362 EFPGCPFNGW372 YMGTEIGVRD382 FCDVQRYNIL 392 EEVGRRMGLE402 THKLASLWKD412 QAVVEINIAV422 LHSFQKQNVT432 IMDHHSAAES 442 FMKYMQNEYR452 SRGGCPADWI462 WLVPPMSGSI472 TPVFHQEMLN482 YVLSPFYYYQ 492 VEAWKTHVWQ502 D
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H4B or .H4B2 or .H4B3 or :3H4B;style chemicals stick;color identity;select .A:118 or .A:119 or .A:120 or .A:381 or .A:462 or .A:463; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 3EJ8 Structure of double mutant of human iNOS oxygenase domain with bound immidazole | ||||||
| Method | X-ray diffraction | Resolution | 2.55 Å | Mutation | Yes | [3] |
| PDB Sequence |
RHVRIKNWGS
92 GMTFQDTLHH102 KAKGILTCRS112 KSCLGSIMTP122 KSLTRGPRDK132 PTPPDELLPQ 142 AIEFVNQYYG152 SFKEAKIEEH162 LARVEAVTKE172 IETTGTYQLT182 GDELIFATKQ 192 AWRNAPRCIG202 RIQWSNLQVF212 DARSCSTARE222 MFEHICRHVR232 YSTNNGNIRS 242 AITVFPQRSD252 GKHDFRVWNA262 QLIRYAGYQM272 PDGSIRGDPA282 NVEITQLCID 292 LGWKPKYGRF302 DVLPLVLQAN312 GRDPELFEIP322 PDLVLEVAME332 HPKYEWFREL 342 ELKWYALPAV352 ANMLLEVGGL362 EFPGCPFNGW372 YMGTEIGVRD382 FCDVQRYNIL 392 EEVGRRMGLE402 THKLASLWKD412 QAVVEINIAV422 LHSFQKQNVT432 IMDHHSAAES 442 FMKYMQNEYR452 SRGGCPADWI462 WLVPPMSGSI472 TPVFHQEMLN482 YVLSPFYYYQ 492 VEAWKTHVWQ502 D
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H4B or .H4B2 or .H4B3 or :3H4B;style chemicals stick;color identity;select .A:118 or .A:119 or .A:120 or .A:381 or .A:462 or .A:463 or .A:464; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Crystal structures of zinc-free and -bound heme domain of human inducible nitric-oxide synthase. Implications for dimer stability and comparison with endothelial nitric-oxide synthase. J Biol Chem. 1999 Jul 23;274(30):21276-84. | ||||
| REF 2 | The mobility of a conserved tyrosine residue controls isoform-dependent enzyme-inhibitor interactions in nitric oxide synthases. Biochemistry. 2014 Aug 19;53(32):5272-9. | ||||
| REF 3 | 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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