Structure of PDB 4i8x Chain A Binding Site BS01

Receptor Information
>4i8x Chain A (length=321) Species: 9986 (Oryctolagus cuniculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AALKDQLIHNLLKEEHVPQNKITVVGVGAVGMACAISILMKDLADELALV
DVMEDKLKGEMMDLQHGSLFLRTPKIVSGKDYSVTANSKLVIITAGALVQ
RNVNIFKFIIPNVVKYSPHCKLLVVSNPVDILTYVAWKISGFPKNRVIGS
GCNLDSARFRYLMGERLGVHALSCHGWILGEHGDSSVPVWSGMNVAGVSL
KTLHPELGTDADKEQWKQVHKQVVDSAYEVIKLKGYTTWAIGLSVADLAE
SIMKNLRRVHPISTMLKGLYGIKEDVFLSVPCVLGQNGISDVVKVTLTSE
EEAHLKKSADTLWGIQKELQF
Ligand information
Ligand ID6P3
InChIInChI=1S/C12H9NO2/c14-12(15)10-6-7-11(13-8-10)9-4-2-1-3-5-9/h1-8H,(H,14,15)
InChIKeyDLFLQXUYRFIFOK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2ccc(cn2)C(=O)O
CACTVS 3.370OC(=O)c1ccc(nc1)c2ccccc2
ACDLabs 12.01O=C(O)c2cnc(c1ccccc1)cc2
FormulaC12 H9 N O2
Name6-phenylpyridine-3-carboxylic acid
ChEMBLCHEMBL2316892
DrugBank
ZINCZINC000002506130
PDB chain4i8x Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4i8x Fragment growing and linking lead to novel nanomolar lactate dehydrogenase inhibitors.
Resolution2.23 Å
Binding residue
(original residue number in PDB)		V30 T94 V135 N137 R168 A237 T247
Binding residue
(residue number reindexed from 1)		V30 T94 V125 N127 R158 A227 T237
Annotation score1
Binding affinityMOAD: Kd=2300uM
PDBbind-CN: -logKd/Ki=2.64,Kd=2.3mM
Enzymatic activity
Catalytic site (original residue number in PDB) D165 R168 H192
Catalytic site (residue number reindexed from 1) D155 R158 H182
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:4i8x, PDBe:4i8x, PDBj:4i8x
PDBsum4i8x
PubMed23302067
UniProtP13491|LDHA_RABIT L-lactate dehydrogenase A chain (Gene Name=LDHA)

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