Structure of PDB 4d34 Chain A Binding Site BS03

Receptor Information
>4d34 Chain A (length=405) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRPAEQLLS
QARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAK
QAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLR
SAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCI
QHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAA
LGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNI
LEDVAVCMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAKVTIVDHHAATV
SFMKHLDNEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYILSPAFRY
QPDPW
Ligand information
Ligand IDE2Z
InChIInChI=1S/C17H18FN5/c18-15-3-1-2-14(12-15)4-7-19-8-5-16-6-9-21-17(22-16)23-11-10-20-13-23/h1-3,6,9-13,19H,4-5,7-8H2
InChIKeyZPTNPJCYGBTULC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(cc(c1)F)CCNCCc2ccnc(n2)n3ccnc3
ACDLabs 12.01Fc1cccc(c1)CCNCCc2nc(ncc2)n3ccnc3
CACTVS 3.385Fc1cccc(CCNCCc2ccnc(n2)n3ccnc3)c1
FormulaC17 H18 F N5
Name2-(3-fluorophenyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}ethanamine;
2-(2-(1H-Imidazol-1-yl)pyrimidin-4-yl)-n-(3-fluorophenethyl)ethan-1-amine
ChEMBLCHEMBL3547106
DrugBank
ZINCZINC000263621351
PDB chain4d34 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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PDB4d34 Novel 2,4-Disubstituted Pyrimidines as Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		Q249 P336 V338
Binding residue
(residue number reindexed from 1)		Q172 P259 V261
Annotation score1
Binding affinityMOAD: Ki=10.5uM
Enzymatic activity
Catalytic site (original residue number in PDB) C186 R189 W358 E363
Catalytic site (residue number reindexed from 1) C109 R112 W281 E286
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:4d34, PDBe:4d34, PDBj:4d34
PDBsum4d34
PubMed25489882
UniProtP29473|NOS3_BOVIN Nitric oxide synthase 3 (Gene Name=NOS3)

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