Structure of PDB 4qo8 Chain D Binding Site BS02

Receptor Information
>4qo8 Chain D (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 ID36U
InChIInChI=1S/C18H13Cl3O2S/c19-11-4-1-2-7-16(11)24-18-14(22)8-10(9-15(18)23)17-12(20)5-3-6-13(17)21/h1-7,10,22H,8-9H2/t10-/m0/s1
InChIKeyWOBNNXBIQRYYDO-JTQLQIEISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(c(c1)SC2=C(CC(CC2=O)c3c(cccc3Cl)Cl)O)Cl
OpenEye OEToolkits 1.7.6c1ccc(c(c1)SC2=C(C[C@@H](CC2=O)c3c(cccc3Cl)Cl)O)Cl
CACTVS 3.385OC1=C(Sc2ccccc2Cl)C(=O)C[C@H](C1)c3c(Cl)cccc3Cl
CACTVS 3.385OC1=C(Sc2ccccc2Cl)C(=O)C[CH](C1)c3c(Cl)cccc3Cl
ACDLabs 12.01Clc3ccccc3SC2=C(O)CC(c1c(Cl)cccc1Cl)CC2=O
FormulaC18 H13 Cl3 O2 S
Name(5S)-2-[(2-chlorophenyl)sulfanyl]-5-(2,6-dichlorophenyl)-3-hydroxycyclohex-2-en-1-one
ChEMBL
DrugBank
ZINCZINC000103525314
PDB chain4qo8 Chain D Residue 803 [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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PDB4qo8 Identification of substituted 3-hydroxy-2-mercaptocyclohex-2-enones as potent inhibitors of human lactate dehydrogenase.
Resolution2.001 Å
Binding residue
(original residue number in PDB)		N137 D165 R168 H192 G193 V234 A237 Y238 I241 T247
Binding residue
(residue number reindexed from 1)		N137 D165 R168 H192 G193 V234 A237 Y238 I241 T247
Annotation score1
Binding affinityMOAD: Kd=1.8uM
BindingDB: IC50=870nM,Kd=1800nM
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4qo8, PDBe:4qo8, PDBj:4qo8
PDBsum4qo8
PubMed25037916
UniProtP00338|LDHA_HUMAN L-lactate dehydrogenase A chain (Gene Name=LDHA)

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