Structure of PDB 6pn5 Chain A Binding Site BS03

Receptor Information
>6pn5 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 IDOS7
InChIInChI=1S/C23H22N4O/c1-15-10-23(25)27-21-12-17(5-7-20(15)21)16-6-8-22(18(11-16)13-24)28-14-19-4-2-3-9-26-19/h2-12H,13-14,24H2,1H3,(H2,25,27)
InChIKeyIYSGQZIVZRDDAE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c41c(c(cc(n1)N)C)ccc(c2cc(c(cc2)OCc3ccccn3)CN)c4
CACTVS 3.385Cc1cc(N)nc2cc(ccc12)c3ccc(OCc4ccccn4)c(CN)c3
OpenEye OEToolkits 2.0.7Cc1cc(nc2c1ccc(c2)c3ccc(c(c3)CN)OCc4ccccn4)N
FormulaC23 H22 N4 O
Name7-{3-(aminomethyl)-4-[(pyridin-2-yl)methoxy]phenyl}-4-methylquinolin-2-amine
ChEMBLCHEMBL4535045
DrugBank
ZINC
PDB chain6pn5 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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PDB6pn5 First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
Resolution1.699 Å
Binding residue
(original residue number in PDB)		M336 V567 F584 W587 E592 Y706
Binding residue
(residue number reindexed from 1)		M38 V262 F279 W282 E287 Y401
Annotation score1
Binding affinityMOAD: Ki=0.052uM
BindingDB: Ki=52nM
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:6pn5, PDBe:6pn5, PDBj:6pn5
PDBsum6pn5
PubMed32302123
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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