Structure of PDB 4jse Chain A Binding Site BS04

Receptor Information
>4jse Chain A (length=408) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPSTKDQLFPLA
KEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHA
WRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSA
ITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQ
GWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLG
LKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILE
EVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESF
IKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQP
DPWNTHVW
Ligand information
Ligand IDQJ2
InChIInChI=1S/C17H24N4/c1-12-8-14(20-16(18)10-12)6-4-3-5-7-15-9-13(2)11-17(19)21-15/h8-11H,3-7H2,1-2H3,(H2,18,20)(H2,19,21)
InChIKeyUWCJUMUVUHRQQV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1cc(N)nc(CCCCCc2cc(C)cc(N)n2)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCCCCc2cc(cc(n2)N)C
ACDLabs 12.01n1c(N)cc(cc1CCCCCc2nc(N)cc(c2)C)C
FormulaC17 H24 N4
Name6,6'-pentane-1,5-diylbis(4-methylpyridin-2-amine)
ChEMBLCHEMBL2414426
DrugBank
ZINCZINC000095921097
PDB chain4jse Chain A Residue 805 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4jse In search of potent and selective inhibitors of neuronal nitric oxide synthase with more simple structures.
Resolution1.97 Å
Binding residue
(original residue number in PDB)		S477 Q478 P565 V567 N569 M570 F584 W587 E592
Binding residue
(residue number reindexed from 1)		S169 Q170 P257 V259 N261 M262 F276 W279 E284
Annotation score1
Binding affinityMOAD: Ki=48nM
BindingDB: Ki=48nM
Enzymatic activity
Catalytic site (original residue number in PDB) C415 R418 W587 E592
Catalytic site (residue number reindexed from 1) C107 R110 W279 E284
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
View graph for
Biological Process
External links
PDB RCSB:4jse, PDBe:4jse, PDBj:4jse
PDBsum4jse
PubMed23867386
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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