Structure of PDB 4i9u Chain C Binding Site BS01

Receptor Information
>4i9u Chain C (length=331) Species: 9986 (Oryctolagus cuniculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AALKDQLIHNLLKEEHVPQNKITVVGVGAVGMACAISILMKDLADELALV
DVMEDKLKGEMMDLQHGSLFLRTPKIVSGKDYSVTANSKLVIITAGARQQ
EGESRLNLVQRNVNIFKFIIPNVVKYSPHCKLLVVSNPVDILTYVAWKIS
GFPKNRVIGSGCNLDSARFRYLMGERLGVHALSCHGWILGEHGDSSVPVW
SGMNVAGVSLKTLHPELGTDADKEQWKQVHKQVVDSAYEVIKLKGYTTWA
IGLSVADLAESIMKNLRRVHPISTMLKGLYGIKEDVFLSVPCVLGQNGIS
DVVKVTLTSEEEAHLKKSADTLWGIQKELQF
Ligand information
Ligand ID1E7
InChIInChI=1S/C15H13ClN2O4S/c1-22-12-4-3-10(16)6-11(12)18-13(19)8-23-14-5-2-9(7-17-14)15(20)21/h2-7H,8H2,1H3,(H,18,19)(H,20,21)
InChIKeyXMYZLTXLDRMRAM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc1cc(c(OC)cc1)NC(=O)CSc2ncc(cc2)C(=O)O
OpenEye OEToolkits 1.7.6COc1ccc(cc1NC(=O)CSc2ccc(cn2)C(=O)O)Cl
CACTVS 3.370COc1ccc(Cl)cc1NC(=O)CSc2ccc(cn2)C(O)=O
FormulaC15 H13 Cl N2 O4 S
Name6-({2-[(5-chloro-2-methoxyphenyl)amino]-2-oxoethyl}sulfanyl)pyridine-3-carboxylic acid
ChEMBLCHEMBL2316891
DrugBank
ZINCZINC000006811569
PDB chain4i9u Chain C Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4i9u Fragment growing and linking lead to novel nanomolar lactate dehydrogenase inhibitors.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		G26 D51 V52 A95 G96 R111 I115 F118 I119
Binding residue
(residue number reindexed from 1)		G26 D51 V52 A95 G96 R111 I115 F118 I119
Annotation score1
Binding affinityMOAD: Kd=137uM
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:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
Biological Process
GO:0006089 lactate metabolic process
GO:0006090 pyruvate metabolic process
GO:0019752 carboxylic acid metabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4i9u, PDBe:4i9u, PDBj:4i9u
PDBsum4i9u
PubMed23302067
UniProtP13491|LDHA_RABIT L-lactate dehydrogenase A chain (Gene Name=LDHA)

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