Structure of PDB 6pn9 Chain A Binding Site BS03

Receptor Information
>6pn9 Chain A (length=411) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPSDVRTKDQLF
PLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGA
KHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNL
RSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEIC
IQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFK
DLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYN
ILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSAT
ESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFE
YQPDPWNTHVW
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 chain6pn9 Chain A Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6pn9 First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
Resolution1.84 Å
Binding residue
(original residue number in PDB)		M336 L337 V567 F584 W587 E592 Y706
Binding residue
(residue number reindexed from 1)		M38 L39 V262 F279 W282 E287 Y401
Annotation score1
Binding affinityMOAD: Ki=0.053uM
BindingDB: Ki=53nM
Enzymatic activity
Catalytic site (original residue number in PDB) C415 R418 W587 E592
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
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Biological Process
External links
PDB RCSB:6pn9, PDBe:6pn9, PDBj:6pn9
PDBsum6pn9
PubMed32302123
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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