Structure of PDB 4jse Chain A Binding Site BS02

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 803 [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)		E573 E578 R699 E705
Binding residue
(residue number reindexed from 1)		E265 E270 R391 E397
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

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Molecular Function
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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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