Structure of PDB 5g0o Chain B Binding Site BS05

Receptor Information
>5g0o Chain B (length=411) Species: 10116 (Rattus norvegicus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPVRTKDQLFPL
AKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKH
AWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRS
AITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQ
QGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDL
GLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRNYCDNSRYNIL
EEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATES
FIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQ
PDPWNTHVWKG
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 B 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)		Q478 N569 F584 W587 E592 Y706
Binding residue
(residue number reindexed from 1)		Q171 N262 F277 W280 E285 Y399
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) C108 R111 W280 E285
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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