Structure of PDB 6sbu Chain C Binding Site BS01

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 C Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6sbu Structural Evidence for Isoform-Selective Allosteric Inhibition of Lactate Dehydrogenase A.
Resolution2.91 Å
Binding residue
(original residue number in PDB)		Q66 H67 L70 K76 I77
Binding residue
(residue number reindexed from 1)		Q62 H63 L66 K72 I73
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

View graph for
Molecular Function
View graph for
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)

[Back to BioLiP]