Structure of PDB 6pot Chain B Binding Site BS05

Receptor Information
>6pot Chain B (length=412) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPSDVATKDQLF
PLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGA
KHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNL
RSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEIC
IQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWFK
DLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYN
ILEEVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSAT
ESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFE
YQPDPWNTHVWK
Ligand information
Ligand IDOU7
InChIInChI=1S/C21H20N4OS/c1-13-6-21(23)25-19-8-15(2-4-18(13)19)14-3-5-20(16(7-14)9-22)26-11-17-10-24-12-27-17/h2-8,10,12H,9,11,22H2,1H3,(H2,23,25)
InChIKeySHBUNLMNTXCFTE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(nc2c1ccc(c2)c3ccc(c(c3)CN)OCc4cncs4)N
CACTVS 3.385Cc1cc(N)nc2cc(ccc12)c3ccc(OCc4scnc4)c(CN)c3
ACDLabs 12.01c21nc(N)cc(c1ccc(c2)c4ccc(OCc3cncs3)c(CN)c4)C
FormulaC21 H20 N4 O S
Name7-{3-(aminomethyl)-4-[(1,3-thiazol-5-yl)methoxy]phenyl}-4-methylquinolin-2-amine
ChEMBLCHEMBL4534970
DrugBank
ZINC
PDB chain6pot Chain B Residue 804 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6pot First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		M341 H342 V572 F589 W592 E597 Y711
Binding residue
(residue number reindexed from 1)		M38 H39 V262 F279 W282 E287 Y401
Annotation score1
Binding affinityMOAD: Ki=0.046uM
BindingDB: Ki=46nM
Enzymatic activity
Catalytic site (original residue number in PDB) C420 R423 W592 E597
Catalytic site (residue number reindexed from 1) C110 R113 W282 E287
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:6pot, PDBe:6pot, PDBj:6pot
PDBsum6pot
PubMed32302123
UniProtP29475|NOS1_HUMAN Nitric oxide synthase 1 (Gene Name=NOS1)

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