Structure of PDB 4qo7 Chain D Binding Site BS02

Receptor Information
>4qo7 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 ID36V
InChIInChI=1S/C18H15NO4S/c20-15-10-13(12-6-2-1-3-7-12)11-16(21)18(15)24-17-9-5-4-8-14(17)19(22)23/h1-9,13,18H,10-11H2/t13-,18-
InChIKeyCVKXTYKGXUQQPQ-KTXOBNNYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385[O-][N+](=O)c1ccccc1S[CH]2C(=O)C[CH](CC2=O)c3ccccc3
ACDLabs 12.01[O-][N+](=O)c3c(SC2C(=O)CC(c1ccccc1)CC2=O)cccc3
OpenEye OEToolkits 1.7.6c1ccc(cc1)C2CC(=O)C(C(=O)C2)Sc3ccccc3[N+](=O)[O-]
CACTVS 3.385[O-][N+](=O)c1ccccc1S[C@H]2C(=O)C[C@@H](CC2=O)c3ccccc3
FormulaC18 H15 N O4 S
Nametrans-2-[(2-nitrophenyl)sulfanyl]-5-phenylcyclohexane-1,3-dione
ChEMBL
DrugBank
ZINC
PDB chain4qo7 Chain D Residue 802 [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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PDB4qo7 Identification of substituted 3-hydroxy-2-mercaptocyclohex-2-enones as potent inhibitors of human lactate dehydrogenase.
Resolution2.14 Å
Binding residue
(original residue number in PDB)		N137 L164 D165 R168 H192 G193 A237 Y238 I241 T247
Binding residue
(residue number reindexed from 1)		N137 L164 D165 R168 H192 G193 A237 Y238 I241 T247
Annotation score1
Binding affinityMOAD: Kd=3.5uM
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:4qo7, PDBe:4qo7, PDBj:4qo7
PDBsum4qo7
PubMed25037916
UniProtP00338|LDHA_HUMAN L-lactate dehydrogenase A chain (Gene Name=LDHA)

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