Structure of PDB 4d38 Chain A Binding Site BS03

Receptor Information
>4d38 Chain A (length=404) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPKFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPPAEQLLSQ
ARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQ
AWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRS
AITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQ
HGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAAL
GLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNIL
EDVAVCMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAKVTIVDHHAATVS
FMKHLDNEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYILSPAFRYQ
PDPW
Ligand information
Ligand IDL5Z
InChIInChI=1S/C19H20FN5/c20-16-3-1-2-14(11-16)10-15-12-18(15)22-6-4-17-5-7-23-19(24-17)25-9-8-21-13-25/h1-3,5,7-9,11,13,15,18,22H,4,6,10,12H2/t15-,18-/m1/s1
InChIKeyCYEVFFVOLRMDHH-CRAIPNDOSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Fc1cccc(C[C@@H]2C[C@H]2NCCc3ccnc(n3)n4ccnc4)c1
CACTVS 3.385Fc1cccc(C[CH]2C[CH]2NCCc3ccnc(n3)n4ccnc4)c1
ACDLabs 12.01Fc1cccc(c1)CC4CC4NCCc2nc(ncc2)n3ccnc3
OpenEye OEToolkits 1.7.6c1cc(cc(c1)F)CC2CC2NCCc3ccnc(n3)n4ccnc4
OpenEye OEToolkits 1.7.6c1cc(cc(c1)F)C[C@@H]2C[C@H]2NCCc3ccnc(n3)n4ccnc4
FormulaC19 H20 F N5
Name(1R,2R)-2-(3-fluorobenzyl)-N-{2-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethyl}cyclopropanamine
ChEMBLCHEMBL3547161
DrugBank
ZINCZINC000263620339
PDB chain4d38 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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PDB4d38 Novel 2,4-Disubstituted Pyrimidines as Potent, Selective, and Cell-Permeable Inhibitors of Neuronal Nitric Oxide Synthase.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		V106 L107 Q249 P336 V338
Binding residue
(residue number reindexed from 1)		V40 L41 Q171 P258 V260
Annotation score1
Binding affinityMOAD: Ki=10.32uM
Enzymatic activity
Catalytic site (original residue number in PDB) C186 R189 W358 E363
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:4d38, PDBe:4d38, PDBj:4d38
PDBsum4d38
PubMed25489882
UniProtP29473|NOS3_BOVIN Nitric oxide synthase 3 (Gene Name=NOS3)

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