Structure of PDB 4qsm Chain E Binding Site BS01

Receptor Information
>4qsm Chain E (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 E 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 A98 R99 F119
Binding residue
(residue number reindexed from 1)		D51 V52 A95 G96 A97 R98 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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