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BioLiP

Structure of PDB 6pmw Chain B Binding Site BS04

Receptor Information
>6pmw 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 IDOSY
InChIInChI=1S/C17H17N3/c1-11-8-17(19)20-16-9-14(6-7-15(11)16)13-4-2-12(10-18)3-5-13/h2-9H,10,18H2,1H3,(H2,19,20)
InChIKeyODOXISOTMVXLOX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(nc2c1ccc(c2)c3ccc(cc3)CN)N
ACDLabs 12.01NCc1ccc(cc1)c2ccc3c(C)cc(N)nc3c2
CACTVS 3.385Cc1cc(N)nc2cc(ccc12)c3ccc(CN)cc3
FormulaC17 H17 N3
Name7-[4-(aminomethyl)phenyl]-4-methylquinolin-2-amine
ChEMBLCHEMBL4596884
DrugBank
ZINC
PDB chain6pmw 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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PDB6pmw First Contact: 7-Phenyl-2-Aminoquinolines, Potent and Selective Neuronal Nitric Oxide Synthase Inhibitors That Target an Isoform-Specific Aspartate.
Resolution1.748 Å
Binding residue
(original residue number in PDB)		V567 F584 W587 E592
Binding residue
(residue number reindexed from 1)		V260 F277 W280 E285
Annotation score1
Binding affinityMOAD: Ki=0.045uM
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:6pmw, PDBe:6pmw, PDBj:6pmw
PDBsum6pmw
PubMed32302123
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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