Structure of PDB 6pn6 Chain B Binding Site BS04

Receptor Information
>6pn6 Chain B (length=411) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPVRTKDQLFPL
AKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKH
AWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRS
AITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQ
QGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDL
GLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNIL
EEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATES
FIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQ
PDPWNTHVWKG
Ligand information
Ligand IDOUS
InChIInChI=1S/C23H22N4O/c1-15-9-23(25)27-21-11-18(4-6-20(15)21)17-5-7-22(19(10-17)12-24)28-14-16-3-2-8-26-13-16/h2-11,13H,12,14,24H2,1H3,(H2,25,27)
InChIKeyRSZQDXJFSPTWRD-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(nc2c1ccc(c2)c3ccc(c(c3)CN)OCc4cccnc4)N
ACDLabs 12.01c2(cc(C)c1ccc(cc1n2)c3cc(c(cc3)OCc4cnccc4)CN)N
CACTVS 3.385Cc1cc(N)nc2cc(ccc12)c3ccc(OCc4cccnc4)c(CN)c3
FormulaC23 H22 N4 O
Name7-{3-(aminomethyl)-4-[(pyridin-3-yl)methoxy]phenyl}-4-methylquinolin-2-amine
ChEMBLCHEMBL4576585
DrugBank
ZINC
PDB chain6pn6 Chain B Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6pn6 First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
Resolution1.843 Å
Binding residue
(original residue number in PDB)		M336 V567 F584 W587 E592 W678 Y706
Binding residue
(residue number reindexed from 1)		M38 V260 F277 W280 E285 W371 Y399
Annotation score1
Binding affinityMOAD: Ki=0.044uM
BindingDB: Ki=44nM
Enzymatic activity
Catalytic site (original residue number in PDB) C415 R418 W587 E592
Catalytic site (residue number reindexed from 1) C108 R111 W280 E285
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:6pn6, PDBe:6pn6, PDBj:6pn6
PDBsum6pn6
PubMed32302123
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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