Structure of PDB 4i8x Chain G Binding Site BS01

Receptor Information
>4i8x Chain G (length=328) Species: 9986 (Oryctolagus cuniculus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AALKDQLIHNLLKEEHVPQNKITVVGVGAVGMACAISILMKDLADELALV
DVMEDKLKGEMMDLQHGSLFLRTPKIVSGKDYSVTANSKLVIITAGARQE
SRLNLVQRNVNIFKFIIPNVVKYSPHCKLLVVSNPVDILTYVAWKISGFP
KNRVIGSGCNLDSARFRYLMGERLGVHALSCHGWILGEHGDSSVPVWSGM
NVAGVSLKTLHPELGTDADKEQWKQVHKQVVDSAYEVIKLKGYTTWAIGL
SVADLAESIMKNLRRVHPISTMLKGLYGIKEDVFLSVPCVLGQNGISDVV
KVTLTSEEEAHLKKSADTLWGIQKELQF
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 G 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)		T94 N137 R168 A237 T247
Binding residue
(residue number reindexed from 1)		T94 N134 R165 A234 T244
Annotation score1
Binding affinityMOAD: Kd=2300uM
Enzymatic activity
Catalytic site (original residue number in PDB) R105 D165 R168 H192
Catalytic site (residue number reindexed from 1) R102 D162 R165 H189
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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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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