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-[(2r)-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-/m1/s1 | ||||
| InChIKey | PUGNZMCPLRURSU-OAHLLOKOSA-N | ||||
| PubChem Compound ID | 124136872 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5UO6 Structure of human neuronal nitric oxide synthase heme domain in complex with (R)-3-[(2-amino-4-methylquinolin-7-yl)methoxy]-5-(2-(methylamino)propyl)benzonitrile | ||||||
| Method | X-ray diffraction | Resolution | 1.96 Å | Mutation | Yes | [1] |
| PDB Sequence |
CPRFLKVKNW
311 ETEVVLTDTL321 HLKSTLETGC331 TEYICMGSIM341 HPDVATKDQL359 FPLAKEFIDQ 369 YYSSIKRFGS379 KAHMERLEEV389 NKEIDTTSTY399 QLKDTELIYG409 AKHAWRNASR 419 CVGRIQWSKL429 QVFDARDCTT439 AHGMFNYICN449 HVKYATNKGN459 LRSAITIFPQ 469 RTDGKHDFRV479 WNSQLIRYAG489 YKQPDGSTLG499 DPANVQFTEI509 CIQQGWKPPR 519 GRFDVLPLLL529 QANGNDPELF539 QIPPELVLEV549 PIRHPKFEWF559 KDLGLKWYGL 569 PAVSNMLLEI579 GGLEFSACPF589 SGWYMGTEIG599 VRDYCDNSRY609 NILEEVAKKM 619 NLDMRKTSSL629 WKDQALVEIN639 IAVLYSFQSD649 KVTIVDHHSA659 TESFIKHMEN 669 EYRCRGGCPA679 DWVWIVPPMS689 GSITPVFHQE699 MLNYRLTPSF709 EYQPDPWNTH 719 VWK
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| 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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| 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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