Structure of PDB 5g0o Chain A Binding Site BS03

Receptor Information
>5g0o 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 IDW64
InChIInChI=1S/C18H25N5/c1-14-9-16(21-18(19)10-14)4-3-15-11-17(13-20-12-15)23-7-5-22(2)6-8-23/h9-13H,3-8H2,1-2H3,(H2,19,21)
InChIKeyQJETXLUKROHQMG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCc2cc(cnc2)N3CCN(CC3)C
CACTVS 3.385CN1CCN(CC1)c2cncc(CCc3cc(C)cc(N)n3)c2
FormulaC18 H25 N5
Name4-methyl-6-(2-(5-(4-methylpiperazin-1-yl)pyridin-3-yl)ethyl)pyridin-2-amine
ChEMBLCHEMBL3818545
DrugBank
ZINCZINC000584905750
PDB chain5g0o 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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PDB5g0o Electrostatic Control of Isoform Selective Inhibitor Binding in Nitric Oxide Synthase.
Resolution1.85 Å
Binding residue
(original residue number in PDB)		V567 N569 M570 S585 W587 E592 Y706
Binding residue
(residue number reindexed from 1)		V258 N260 M261 S276 W278 E283 Y397
Annotation score1
Binding affinityMOAD: Ki=748nM
BindingDB: Ki=43.0nM
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:5g0o, PDBe:5g0o, PDBj:5g0o
PDBsum5g0o
PubMed27250740
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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