Structure of PDB 4qsm Chain B Binding Site BS01

Receptor Information
>4qsm Chain B (length=331) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATLKDQLIYNLLKEEQTPQNKITVVGVGAVGMACAISILMKDLADELALV
DVIEDKLKGEMMDLQHGSLFLRTPKIVSGKDYNVTANSKLVIITAGARQQ
EGESRLNLVQRNVNIFKFIIPNVVKYSPNCKLLIVSNPVDILTYVAWKIS
GFPKNRVIGSGCNLDSARFRYLMGERLGVHPLSCHGWVLGEHGDSSVPVW
SGMNVAGVSLKTLHPDLGTDKDKEQWKEVHKQVVESAYEVIKLKGYTSWA
IGLSVADLAESIMKNLRRVHPVSTMIKGLYGIKDDVFLSVPCILGQNGIS
DLVKVTLTSEEEARLKKSADTLWGIQKELQF
Ligand information
Ligand ID38K
InChIInChI=1S/C22H19N5O6S/c1-32-20-16(10-25-22(27-20)33-2)12-6-7-15-17(9-12)24-11-18(34(23,30)31)19(15)26-14-5-3-4-13(8-14)21(28)29/h3-11H,1-2H3,(H,24,26)(H,28,29)(H2,23,30,31)
InChIKeyMLYRMKRMNOWBAV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1ncc(c(OC)n1)c2ccc3c(Nc4cccc(c4)C(O)=O)c(cnc3c2)[S](N)(=O)=O
ACDLabs 12.01O=C(O)c1cc(ccc1)Nc4c(cnc3cc(c2cnc(OC)nc2OC)ccc34)S(=O)(=O)N
OpenEye OEToolkits 1.7.6COc1c(cnc(n1)OC)c2ccc3c(c2)ncc(c3Nc4cccc(c4)C(=O)O)S(=O)(=O)N
FormulaC22 H19 N5 O6 S
Name3-{[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino}benzoic acid
ChEMBLCHEMBL3746548
DrugBank
ZINCZINC000144658963
PDB chain4qsm Chain B Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4qsm Structures of lactate dehydrogenase A (LDHA) in apo, ternary and inhibitor-bound forms.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		D52 V53 A96 G97 I116 F119
Binding residue
(residue number reindexed from 1)		D51 V52 A95 G96 I115 F118
Annotation score1
Binding affinityBindingDB: IC50=4800nM
Enzymatic activity
Catalytic site (original residue number in PDB) R106 D166 R169 H193
Catalytic site (residue number reindexed from 1) R105 D165 R168 H192
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
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Cellular Component
External links
PDB RCSB:4qsm, PDBe:4qsm, PDBj:4qsm
PDBsum4qsm
PubMed25664730
UniProtP00338|LDHA_HUMAN L-lactate dehydrogenase A chain (Gene Name=LDHA)

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