Structure of PDB 5g0n Chain A Binding Site BS03

Receptor Information
>5g0n 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
KWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRNYCDNSRYNILEE
VAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESFI
KHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQPD
PWNTHVW
Ligand information
Ligand IDEXI
InChIInChI=1S/C17H25N5/c1-13-8-15(21-17(18)9-13)5-4-14-10-16(12-20-11-14)22(3)7-6-19-2/h8-12,19H,4-7H2,1-3H3,(H2,18,21)
InChIKeyBAILAIZRWKFZJT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cc(cnc2)N(C)CCNC
CACTVS 3.385CNCCN(C)c1cncc(CCc2cc(C)cc(N)n2)c1
FormulaC17 H25 N5
NameN1-(5-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)pyridin-3-yl)-N1,N2-dimethylethane-1,2-diamine
ChEMBLCHEMBL3586661
DrugBank
ZINCZINC000261076577
PDB chain5g0n Chain A Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5g0n Electrostatic Control of Isoform Selective Inhibitor Binding in Nitric Oxide Synthase.
Resolution1.936 Å
Binding residue
(original residue number in PDB)		P565 V567 S585 W587 E592
Binding residue
(residue number reindexed from 1)		P256 V258 S276 W278 E283
Annotation score1
Binding affinityMOAD: Ki=139.4nM
BindingDB: Ki=17nM
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
View graph for
Biological Process
External links
PDB RCSB:5g0n, PDBe:5g0n, PDBj:5g0n
PDBsum5g0n
PubMed27250740
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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