Structure of PDB 4jsg Chain A Binding Site BS03

Receptor Information
>4jsg Chain A (length=407) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPTKDQLFPLAK
EFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAW
RNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAI
TIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQG
WKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGL
KWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDCCDNSRYNILEE
VAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFI
KHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPD
PWNTHVW
Ligand information
Ligand IDQ10
InChIInChI=1S/C16H21N3O2/c1-12-8-13(19-16(18)9-12)11-21-15-5-2-4-14(10-15)20-7-3-6-17/h2,4-5,8-10H,3,6-7,11,17H2,1H3,(H2,18,19)
InChIKeyUSONDHXIUNXLQT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)COc2cccc(c2)OCCCN
ACDLabs 12.01O(c2cccc(OCc1nc(N)cc(c1)C)c2)CCCN
CACTVS 3.370Cc1cc(N)nc(COc2cccc(OCCCN)c2)c1
FormulaC16 H21 N3 O2
Name6-{[3-(3-aminopropoxy)phenoxy]methyl}-4-methylpyridin-2-amine
ChEMBLCHEMBL2414429
DrugBank
ZINCZINC000095921106
PDB chain4jsg Chain A Residue 804 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4jsg In search of potent and selective inhibitors of neuronal nitric oxide synthase with more simple structures.
Resolution1.94 Å
Binding residue
(original residue number in PDB)		M336 V567 F584 W587 E592
Binding residue
(residue number reindexed from 1)		M38 V258 F275 W278 E283
Annotation score1
Binding affinityMOAD: Ki=60nM
BindingDB: Ki=60nM
Enzymatic activity
Catalytic site (original residue number in PDB) C415 R418 W587 E592
Catalytic site (residue number reindexed from 1) C106 R109 W278 E283
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:4jsg, PDBe:4jsg, PDBj:4jsg
PDBsum4jsg
PubMed23867386
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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