Structure of PDB 6rih Chain A Binding Site BS01

Receptor Information
>6rih Chain A (length=302) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LRKVLISDSLDPCCRKILQDGGLQVVEKQNLSKEELIAELQDCEGLIVRS
ATKVTADVINAAEKLQVVGRAGTGVDNVDLEAATRKGILVMNTPNGNSLS
AAELTCGMIMCLARQIPQATASMKDGKWERKKFMGTELNGKTLGILGLGR
IGREVATRMQSFGMKTIGYDPIISPEVSASFGVQQLPLEEIWPLCDFITV
HTPLLPSTTGLLNDNTFAQCKKGVRVVNCARGGIVDEGALLRALQSGQCA
GAALDVFTEEPPRDRALVDHENVISCPHLGASTKEAQSRCGEEIAVQFVD
MV
Ligand information
Ligand IDK4T
InChIInChI=1S/C14H15N3O/c1-17-13(14(18)15-11-7-8-11)9-12(16-17)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H,15,18)
InChIKeyYAWQTWUACTVACS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cn1nc(cc1C(=O)NC2CC2)c3ccccc3
OpenEye OEToolkits 2.0.7Cn1c(cc(n1)c2ccccc2)C(=O)NC3CC3
FormulaC14 H15 N3 O
Name~{N}-cyclopropyl-2-methyl-5-phenyl-pyrazole-3-carboxamide
ChEMBLCHEMBL4574949
DrugBank
ZINCZINC000038489010
PDB chain6rih Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6rih Intracellular Trapping of the Selective Phosphoglycerate Dehydrogenase (PHGDH) InhibitorBI-4924Disrupts Serine Biosynthesis.
Resolution2.15 Å
Binding residue
(original residue number in PDB)		G153 Y173 D174 P175 I176 I177 T206 P207 L215
Binding residue
(residue number reindexed from 1)		G149 Y169 D170 P171 I172 I173 T202 P203 L211
Annotation score1
Binding affinityMOAD: Kd=105uM
PDBbind-CN: -logKd/Ki=3.98,Kd=105uM
BindingDB: Kd=105000nM
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
Molecular Function
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0051287 NAD binding

View graph for
Molecular Function
External links
PDB RCSB:6rih, PDBe:6rih, PDBj:6rih
PDBsum6rih
PubMed31365252
UniProtO43175|SERA_HUMAN D-3-phosphoglycerate dehydrogenase (Gene Name=PHGDH)

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