Structure of PDB 6poc Chain A Binding Site BS02

Receptor Information
>6poc Chain A (length=416) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
CPRFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPRPEDVATK
DQLFPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTEL
IYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATN
KGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQF
TEICIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKF
EWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDN
SRYNILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDH
HSATESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLT
PSFEYQPDPWNTHVWK
Ligand information
Ligand IDOU4
InChIInChI=1S/C21H20N4O2/c1-13-6-21(23)25-19-8-15(2-4-18(13)19)14-3-5-20(16(7-14)9-22)27-11-17-10-26-12-24-17/h2-8,10,12H,9,11,22H2,1H3,(H2,23,25)
InChIKeyJUUSNAFIFJKARW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(nc2c1ccc(c2)c3ccc(c(c3)CN)OCc4cocn4)N
ACDLabs 12.01c1(N)nc2c(c(c1)C)ccc(c2)c4ccc(OCc3ncoc3)c(CN)c4
CACTVS 3.385Cc1cc(N)nc2cc(ccc12)c3ccc(OCc4cocn4)c(CN)c3
FormulaC21 H20 N4 O2
Name7-{3-(aminomethyl)-4-[(1,3-oxazol-4-yl)methoxy]phenyl}-4-methylquinolin-2-amine
ChEMBLCHEMBL4555914
DrugBank
ZINC
PDB chain6poc Chain A Residue 802 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6poc First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
Resolution1.998 Å
Binding residue
(original residue number in PDB)		V572 F589 W592 E597 W683 Y711
Binding residue
(residue number reindexed from 1)		V266 F283 W286 E291 W377 Y405
Annotation score1
Binding affinityMOAD: Ki=0.063uM
BindingDB: Ki=63nM
Enzymatic activity
Catalytic site (original residue number in PDB) C420 R423 W592 E597
Catalytic site (residue number reindexed from 1) C114 R117 W286 E291
Enzyme Commision number 1.14.13.39: nitric-oxide synthase (NADPH).
Gene Ontology
Molecular Function
GO:0004517 nitric-oxide synthase activity
Biological Process
GO:0006809 nitric oxide biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6poc, PDBe:6poc, PDBj:6poc
PDBsum6poc
PubMed32302123
UniProtP29475|NOS1_HUMAN Nitric oxide synthase 1 (Gene Name=NOS1)

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