Structure of PDB 4uch Chain B Binding Site BS06

Receptor Information
>4uch Chain B (length=408) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPATKDQLFPLA
KEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAKHA
WRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSA
ITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQ
GWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWFKDLG
LKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILE
EVAKKMNLDMRKTSSLWKDQALVEINIAVLYSFQSDKVTIVDHHSATESF
IKHMENEYRCRGGCPADWVWIVPPMSGSITPVFHQEMLNYRLTPSFEYQP
DPWNTHVW
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 chain4uch 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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PDB4uch Novel 2,4-Disubstituted Pyrimidines as Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		M341 H342 Q483 P570 V572 W683 Y711
Binding residue
(residue number reindexed from 1)		M38 H39 Q170 P257 V259 W370 Y398
Annotation score1
Binding affinityMOAD: Ki=0.138uM
Enzymatic activity
Catalytic site (original residue number in PDB) C420 R423 W592 E597
Catalytic site (residue number reindexed from 1) C107 R110 W279 E284
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:4uch, PDBe:4uch, PDBj:4uch
PDBsum4uch
PubMed25489882
UniProtP29475|NOS1_HUMAN Nitric oxide synthase 1 (Gene Name=NOS1)

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