Structure of PDB 4zvv Chain C Binding Site BS02

Receptor Information
>4zvv Chain C (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 IDGN0
InChIInChI=1S/C25H23ClN2O3S2/c26-20-3-1-2-4-22(20)33-23-21(29)15-25(27-24(23)30,18-9-14-32-16-18)17-5-7-19(8-6-17)28-10-12-31-13-11-28/h1-9,14,16,29H,10-13,15H2,(H,27,30)/t25-/m1/s1
InChIKeySUFXXEIVBZJOAP-RUZDIDTESA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC1=C(Sc2ccccc2Cl)C(=O)N[C](C1)(c3cscc3)c4ccc(cc4)N5CCOCC5
OpenEye OEToolkits 2.0.4c1ccc(c(c1)SC2=C(CC(NC2=O)(c3ccc(cc3)N4CCOCC4)c5ccsc5)O)Cl
OpenEye OEToolkits 2.0.4c1ccc(c(c1)SC2=C(C[C@@](NC2=O)(c3ccc(cc3)N4CCOCC4)c5ccsc5)O)Cl
CACTVS 3.385OC1=C(Sc2ccccc2Cl)C(=O)N[C@@](C1)(c3cscc3)c4ccc(cc4)N5CCOCC5
FormulaC25 H23 Cl N2 O3 S2
Name(2~{R})-5-(2-chlorophenyl)sulfanyl-2-(4-morpholin-4-ylphenyl)-4-oxidanyl-2-thiophen-3-yl-1,3-dihydropyridin-6-one;
inhibitor GNE-140
ChEMBLCHEMBL4065858
DrugBank
ZINCZINC000584905559
PDB chain4zvv Chain C Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4zvv Metabolic plasticity underpins innate and acquired resistance to LDHA inhibition.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		R98 N137 D165 R168 H192 G193 A237 Y238 I241
Binding residue
(residue number reindexed from 1)		R98 N137 D165 R168 H192 G193 A237 Y238 I241
Annotation score1
Binding affinityMOAD: ic50=0.003uM
BindingDB: IC50=424nM,EC50=7.2nM
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:4zvv, PDBe:4zvv, PDBj:4zvv
PDBsum4zvv
PubMed27479743
UniProtP00338|LDHA_HUMAN L-lactate dehydrogenase A chain (Gene Name=LDHA)

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