Structure of PDB 4m49 Chain C Binding Site BS02

Receptor Information
>4m49 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 ID22Y
InChIInChI=1S/C19H17ClN4O2/c1-11(12-5-3-2-4-6-12)23-18-17(21)22-10-16(24-18)14-9-13(19(25)26)7-8-15(14)20/h2-11H,1H3,(H2,21,22)(H,23,24)(H,25,26)/t11-/m1/s1
InChIKeyNKUNTWSMUIPKSU-LLVKDONJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(c1ccccc1)Nc2c(ncc(n2)c3cc(ccc3Cl)C(=O)O)N
OpenEye OEToolkits 1.7.6C[C@H](c1ccccc1)Nc2c(ncc(n2)c3cc(ccc3Cl)C(=O)O)N
CACTVS 3.385C[C@@H](Nc1nc(cnc1N)c2cc(ccc2Cl)C(O)=O)c3ccccc3
ACDLabs 12.01O=C(O)c3cc(c2nc(NC(c1ccccc1)C)c(nc2)N)c(Cl)cc3
CACTVS 3.385C[CH](Nc1nc(cnc1N)c2cc(ccc2Cl)C(O)=O)c3ccccc3
FormulaC19 H17 Cl N4 O2
Name3-(5-amino-6-{[(1R)-1-phenylethyl]amino}pyrazin-2-yl)-4-chlorobenzoic acid
ChEMBLCHEMBL2430735
DrugBank
ZINCZINC000095920567
PDB chain4m49 Chain C Residue 803 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4m49 Identification of 2-amino-5-aryl-pyrazines as inhibitors of human lactate dehydrogenase.
Resolution2.052 Å
Binding residue
(original residue number in PDB)		R98 N137 H192 I241 T247
Binding residue
(residue number reindexed from 1)		R98 N137 H192 I241 T247
Annotation score1
Binding affinityMOAD: Kd=5uM
BindingDB: IC50=2000nM,Kd=5000nM
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:4m49, PDBe:4m49, PDBj:4m49
PDBsum4m49
PubMed24012183
UniProtP00338|LDHA_HUMAN L-lactate dehydrogenase A chain (Gene Name=LDHA)

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