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Structure of PDB 6pmz Chain B Binding Site BS04

Receptor Information
>6pmz 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 IDOUA
InChIInChI=1S/C16H16N4/c1-10-4-16(18)20-15-6-12(2-3-14(10)15)13-5-11(7-17)8-19-9-13/h2-6,8-9H,7,17H2,1H3,(H2,18,20)
InChIKeyHOBAPTQHAPAEBE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(nc2c1ccc(c2)c3cc(cnc3)CN)N
ACDLabs 12.01Cc3c2ccc(c1cc(CN)cnc1)cc2nc(c3)N
CACTVS 3.385Cc1cc(N)nc2cc(ccc12)c3cncc(CN)c3
FormulaC16 H16 N4
Name7-[5-(aminomethyl)pyridin-3-yl]-4-methylquinolin-2-amine
ChEMBLCHEMBL4598341
DrugBank
ZINC
PDB chain6pmz Chain B Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6pmz First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		V567 F584 W587 E592 W678
Binding residue
(residue number reindexed from 1)		V260 F277 W280 E285 W371
Annotation score1
Binding affinityMOAD: Ki=0.285uM
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

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Molecular Function
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Biological Process
External links
PDB RCSB:6pmz, PDBe:6pmz, PDBj:6pmz
PDBsum6pmz
PubMed32302123
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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