Structure of PDB 6pmy Chain A Binding Site BS03

Receptor Information
>6pmy Chain A (length=412) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPSEDVRTKDQL
FPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYG
AKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGN
LRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEI
CIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWF
KDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRY
NILEEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSA
TESFIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSF
EYQPDPWNTHVW
Ligand information
Ligand IDOT4
InChIInChI=1S/C18H19N3/c1-12-9-18(20)21-17-11-15(5-6-16(12)17)14-4-2-3-13(10-14)7-8-19/h2-6,9-11H,7-8,19H2,1H3,(H2,20,21)
InChIKeyKEWLPOCHRHJHLA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01NCCc1cccc(c1)c2cc3c(cc2)c(cc(N)n3)C
OpenEye OEToolkits 2.0.7Cc1cc(nc2c1ccc(c2)c3cccc(c3)CCN)N
CACTVS 3.385Cc1cc(N)nc2cc(ccc12)c3cccc(CCN)c3
FormulaC18 H19 N3
Name7-[3-(2-aminoethyl)phenyl]-4-methylquinolin-2-amine
ChEMBLCHEMBL4595918
DrugBank
ZINC
PDB chain6pmy 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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PDB6pmy First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		P565 V567 W587 E592
Binding residue
(residue number reindexed from 1)		P261 V263 W283 E288
Annotation score1
Binding affinityMOAD: Ki=0.107uM
Enzymatic activity
Catalytic site (original residue number in PDB) C415 R418 W587 E592
Catalytic site (residue number reindexed from 1) C111 R114 W283 E288
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

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Molecular Function
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Biological Process
External links
PDB RCSB:6pmy, PDBe:6pmy, PDBj:6pmy
PDBsum6pmy
PubMed32302123
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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