Structure of PDB 7va1 Chain B Binding Site BS01

Receptor Information
>7va1 Chain B (length=190) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NSLSAAELTCGMIMCLARQIPQATASMKDGKWERKKFMGTELNGKTLGIL
GLGRIGREVATRMQSFGMKTIGYDPIISPEVSASFGVQQLPLEEIWPLCD
FITVHTPLLPSTTGLLNDNTFAQCKKGVRVVNCARGGIVDEGALLRALQS
GQCAGAALDVFTEEPPRDRALVDHENVISCPHLGASTKEA
Ligand information
Ligand ID5YP
InChIInChI=1S/C24H18FN3O4S2/c1-15(29)17-4-3-7-20(13-17)28-34(31,32)21-10-8-16(9-11-21)23(30)27-24-26-22(14-33-24)18-5-2-6-19(25)12-18/h2-14,28H,1H3,(H,26,27,30)
InChIKeyVUAMLKVINZWIJR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(=O)c1cccc(c1)NS(=O)(=O)c2ccc(cc2)C(=O)Nc3nc(cs3)c4cccc(c4)F
CACTVS 3.385CC(=O)c1cccc(N[S](=O)(=O)c2ccc(cc2)C(=O)Nc3scc(n3)c4cccc(F)c4)c1
FormulaC24 H18 F N3 O4 S2
Name4-[(3-ethanoylphenyl)sulfamoyl]-~{N}-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]benzamide
ChEMBL
DrugBank
ZINC
PDB chain7va1 Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7va1 Crystal structure of human 3-phosphoglycerate dehydrogenase in complex with GDD-04-35
Resolution1.74 Å
Binding residue
(original residue number in PDB)		L151 R158 Y174 D175 P176 I178 T207 T213 L216
Binding residue
(residue number reindexed from 1)		L50 R57 Y73 D74 P75 I77 T106 T112 L115
Annotation score1
Enzymatic activity
Enzyme Commision number 1.1.1.37: malate dehydrogenase.
1.1.1.399: 2-oxoglutarate reductase.
1.1.1.95: phosphoglycerate dehydrogenase.
Gene Ontology

View graph for
Molecular Function
External links
PDB RCSB:7va1, PDBe:7va1, PDBj:7va1
PDBsum7va1
PubMed
UniProtO43175|SERA_HUMAN D-3-phosphoglycerate dehydrogenase (Gene Name=PHGDH)

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