Structure of PDB 5w8j Chain B Binding Site BS01

Receptor Information
>5w8j 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 ID9Y7
InChIInChI=1S/C20H14F2N4O5S2/c21-14-6-3-11(8-15(14)22)17-13(7-10-1-4-12(5-2-10)33(23,30)31)18(27)26(25-17)20-24-16(9-32-20)19(28)29/h1-6,8-9,27H,7H2,(H,28,29)(H2,23,30,31)
InChIKeyHADCVZAHKWNLJA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1Cc2c(nn(c2O)c3nc(cs3)C(=O)O)c4ccc(c(c4)F)F)S(=O)(=O)N
ACDLabs 12.01c2(Cc1ccc(S(N)(=O)=O)cc1)c(O)n(nc2c3cc(c(cc3)F)F)c4scc(n4)C(=O)O
CACTVS 3.385N[S](=O)(=O)c1ccc(Cc2c(O)n(nc2c3ccc(F)c(F)c3)c4scc(n4)C(O)=O)cc1
FormulaC20 H14 F2 N4 O5 S2
Name2-{3-(3,4-difluorophenyl)-5-hydroxy-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid
ChEMBLCHEMBL4076973
DrugBank
ZINC
PDB chain5w8j Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5w8j Discovery and Optimization of Potent, Cell-Active Pyrazole-Based Inhibitors of Lactate Dehydrogenase (LDH).
Resolution1.55 Å
Binding residue
(original residue number in PDB)		G26 D51 V52 K80 Y82 A95 G96 R98 I115 I119
Binding residue
(residue number reindexed from 1)		G26 D51 V52 K80 Y82 A95 G96 R98 I115 I119
Annotation score1
Binding affinityMOAD: Kd=370nM
PDBbind-CN: -logKd/Ki=6.43,Kd=370nM
BindingDB: IC50=>57000nM,EC50=3530nM,Kd=370nM
Enzymatic activity
Catalytic site (original residue number in PDB) R105 D165 R168 H192
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:5w8j, PDBe:5w8j, PDBj:5w8j
PDBsum5w8j
PubMed29120638
UniProtP00338|LDHA_HUMAN L-lactate dehydrogenase A chain (Gene Name=LDHA)

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