Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T16117 | Target Info | |||
| Target Name | Nitric-oxide synthase brain (NOS1) | ||||
| Synonyms | Peptidyl-cysteine S-nitrosylase NOS1; Nitric oxide synthase, brain; Neuronal NOS; NOS, type I; NOS type I; NNOS; NC-NOS; N-NOS; BNOS | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | NOS1 | ||||
| Biochemical Class | Paired donor oxygen oxidoreductase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 3-[(2-Amino-4-Methylquinolin-7-Yl)methoxy]-5-[(2s)-2-(Methylamino)propyl]benzonitrile | Ligand Info | |||
| Canonical SMILES | CC1=CC(=NC2=C1C=CC(=C2)COC3=CC(=CC(=C3)C#N)CC(C)NC)N | ||||
| InChI | 1S/C22H24N4O/c1-14-6-22(24)26-21-11-16(4-5-20(14)21)13-27-19-9-17(7-15(2)25-3)8-18(10-19)12-23/h4-6,8-11,15,25H,7,13H2,1-3H3,(H2,24,26)/t15-/m0/s1 | ||||
| InChIKey | PUGNZMCPLRURSU-HNNXBMFYSA-N | ||||
| PubChem Compound ID | 124136901 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5UO5 Structure of human neuronal nitric oxide synthase heme domain in complex with (RS)-3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-(2-(methylamino)propyl)benzonitrile | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | Yes | [1] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPPEDVATKD357 QLFPLAKEFI 367 DQYYSSIKRF377 GSKAHMERLE387 EVNKEIDTTS397 TYQLKDTELI407 YGAKHAWRNA 417 SRCVGRIQWS427 KLQVFDARDC437 TTAHGMFNYI447 CNHVKYATNK457 GNLRSAITIF 467 PQRTDGKHDF477 RVWNSQLIRY487 AGYKQPDGST497 LGDPANVQFT507 EICIQQGWKP 517 PRGRFDVLPL527 LLQANGNDPE537 LFQIPPELVL547 EVPIRHPKFE557 WFKDLGLKWY 567 GLPAVSNMLL577 EIGGLEFSAC587 PFSGWYMGTE597 IGVRDYCDNS607 RYNILEEVAK 617 KMNLDMRKTS627 SLWKDQALVE637 INIAVLYSFQ647 SDKVTIVDHH657 SATESFIKHM 667 ENEYRCRGGC677 PADWVWIVPP687 MSGSITPVFH697 QEMLNYRLTP707 SFEYQPDPWN 717 THVWK
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| PDB ID: 5UO7 Structure of human neuronal 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 | 2.06 Å | Mutation | Yes | [1] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPSDVATKDQ358 LFPLAKEFID 368 QYYSSIKRFG378 SKAHMERLEE388 VNKEIDTTST398 YQLKDTELIY408 GAKHAWRNAS 418 RCVGRIQWSK428 LQVFDARDCT438 TAHGMFNYIC448 NHVKYATNKG458 NLRSAITIFP 468 QRTDGKHDFR478 VWNSQLIRYA488 GYKQPDGSTL498 GDPANVQFTE508 ICIQQGWKPP 518 RGRFDVLPLL528 LQANGNDPEL538 FQIPPELVLE548 VPIRHPKFEW558 FKDLGLKWYG 568 LPAVSNMLLE578 IGGLEFSACP588 FSGWYMGTEI598 GVRDYCDNSR608 YNILEEVAKK 618 MNLDMRKTSS628 LWKDQALVEI638 NIAVLYSFQS648 DKVTIVDHHS658 ATESFIKHME 668 NEYRCRGGCP678 ADWVWIVPPM688 SGSITPVFHQ698 EMLNYRLTPS708 FEYQPDPWNT 718 HVWK
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | 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. | ||||
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