Structure of PDB 4d31 Chain B Binding Site BS04

Receptor Information
>4d31 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
GLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNIL
EEVAKKMDLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATES
FIKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQ
PDPWNTHVWKG
Ligand information
Ligand IDOLW
InChIInChI=1S/C17H16N6/c18-11-14-2-1-3-15(10-14)12-19-6-4-16-5-7-21-17(22-16)23-9-8-20-13-23/h1-3,5,7-10,13,19H,4,6,12H2
InChIKeyODSRQJVZWSSZFG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)C#N)CNCCc2ccnc(n2)n3ccnc3
CACTVS 3.385N#Cc1cccc(CNCCc2ccnc(n2)n3ccnc3)c1
ACDLabs 12.01N#Cc1cccc(c1)CNCCc2nc(ncc2)n3ccnc3
FormulaC17 H16 N6
Name3-[({2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}amino)methyl]benzonitrile;
2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-N-(3-cyanobenzyl)ethan-1-amine
ChEMBLCHEMBL3547101
DrugBank
ZINCZINC000263620828
PDB chain4d31 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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PDB4d31 Novel 2,4-Disubstituted Pyrimidines as Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase.
Resolution1.951 Å
Binding residue
(original residue number in PDB)		M336 Q478 P565 V567 Y706
Binding residue
(residue number reindexed from 1)		M38 Q171 P258 V260 Y399
Annotation score1
Binding affinityMOAD: Ki=0.183uM
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:4d31, PDBe:4d31, PDBj:4d31
PDBsum4d31
PubMed25489882
UniProtP29476|NOS1_RAT Nitric oxide synthase 1 (Gene Name=Nos1)

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