Structure of PDB 4cx1 Chain B Binding Site BS03

Receptor Information
>4cx1 Chain B (length=404) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRKPAEQLLSQ
ARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQ
AWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRS
AITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQ
HGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAAL
GLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNIL
EDVAVCMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAKVTIVDHHAATVS
FMKHLDNEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYILSPAFRYQ
PDPW
Ligand information
Ligand IDH2B
InChIInChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,15-16H,2H2,1H3,(H3,10,11,13,14,17)/t3-,4+,6-/m0/s1
InChIKeyZHQJVZLJDXWFFX-RPDRRWSUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@@H]([C@@H]([C@H]1CNC2=NC(=NC(=O)C2=N1)N)O)O
OpenEye OEToolkits 1.5.0CC(C(C1CNC2=NC(=NC(=O)C2=N1)N)O)O
CACTVS 3.341C[CH](O)[CH](O)[CH]1CNC2=NC(=NC(=O)C2=N1)N
CACTVS 3.341C[C@H](O)[C@H](O)[C@H]1CNC2=NC(=NC(=O)C2=N1)N
ACDLabs 10.04O=C1N=C(N=C2NCC(N=C12)C(O)C(O)C)N
FormulaC9 H13 N5 O3
Name2-AMINO-6-(1,2-DIHYDROXY-PROPYL)-7,8-DIHYDRO-6H-PTERIDIN-4-ONE;
QUINONOID 7,8-TETRAHYDROBIOPTERIN
ChEMBL
DrugBankDB02562
ZINC
PDB chain4cx1 Chain B Residue 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cx1 Mobility of a Conserved Tyrosine Residue Controls Isoform-Dependent Enzyme-Inhibitor Interactions in Nitric Oxide Synthases.
Resolution2.13 Å
Binding residue
(original residue number in PDB)		S104 R367 A448 W449
Binding residue
(residue number reindexed from 1)		S36 R289 A370 W371
Annotation score1
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
View graph for
Biological Process
External links
PDB RCSB:4cx1, PDBe:4cx1, PDBj:4cx1
PDBsum4cx1
PubMed25089924
UniProtP29473|NOS3_BOVIN Nitric oxide synthase 3 (Gene Name=NOS3)

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