Structure of PDB 6sbu Chain C Binding Site BS02

Receptor Information
>6sbu Chain C (length=328) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATLKDQLIYNLLKTPQNKITVVGVGAVGMACAISILMKDLADELALVDVI
EDKLKGEMMDLQHGSLFLRTPKIVSGKDYNVTANSKLVIITAGARQQEGE
SRLNLVQRNVNIFKFIIPNVVKYSPNCKLLIVSNPVDILTYVAWKISGFP
KNRVIGSGCNLDSARFRYLMGERLGVHPLSCHGWVLGEHGDSSVPVWSGM
NVAGVSLKTLHPDLGTDKDKEQWKEVHKQVVESAYEVIKLKGYTSWAIGL
SVADLAESIMKNLRRVHPVSTMIKGLYGIKDDVFLSVPCILGQNGISDLV
KVTLTSEEEARLKKSADTLWGIQKELQF
Ligand information
Ligand IDL5N
InChIInChI=1S/C21H13ClN2O5S/c22-16-9-8-15(30-16)18(25)23-14-3-1-2-13-17(14)20(27)24(19(13)26)10-11-4-6-12(7-5-11)21(28)29/h1-9H,10H2,(H,23,25)(H,28,29)
InChIKeyIOFCJSIYHLICRV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2c(c(c1)NC(=O)c3ccc(s3)Cl)C(=O)N(C2=O)Cc4ccc(cc4)C(=O)O
CACTVS 3.385OC(=O)c1ccc(CN2C(=O)c3cccc(NC(=O)c4sc(Cl)cc4)c3C2=O)cc1
FormulaC21 H13 Cl N2 O5 S
Name4-[[4-[(5-chloranylthiophen-2-yl)carbonylamino]-1,3-bis(oxidanylidene)isoindol-2-yl]methyl]benzoic acid
ChEMBL
DrugBank
ZINC
PDB chain6sbu Chain D Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6sbu Structural Evidence for Isoform-Selective Allosteric Inhibition of Lactate Dehydrogenase A.
Resolution2.91 Å
Binding residue
(original residue number in PDB)		Y172 S237
Binding residue
(residue number reindexed from 1)		Y168 S233
Annotation score1
Enzymatic activity
Enzyme Commision number 1.1.1.27: L-lactate dehydrogenase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004459 L-lactate dehydrogenase activity
GO:0005515 protein binding
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0042802 identical protein binding
GO:0045296 cadherin binding
Biological Process
GO:0006089 lactate metabolic process
GO:0006090 pyruvate metabolic process
GO:0006096 glycolytic process
GO:0019752 carboxylic acid metabolic process
Cellular Component
GO:0005634 nucleus
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005829 cytosol
GO:0016020 membrane
GO:0070062 extracellular exosome
GO:1990204 oxidoreductase complex

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6sbu, PDBe:6sbu, PDBj:6sbu
PDBsum6sbu
PubMed32548488
UniProtP00338|LDHA_HUMAN L-lactate dehydrogenase A chain (Gene Name=LDHA)

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