Structure of PDB 4i9n Chain E Binding Site BS02

Receptor Information
>4i9n Chain E (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 ID1E5
InChIInChI=1S/C14H10FNO5/c15-10-3-9(4-11(5-10)21-7-13(17)18)12-2-1-8(6-16-12)14(19)20/h1-6H,7H2,(H,17,18)(H,19,20)
InChIKeyJGGHMGTXTAKFQV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370OC(=O)COc1cc(F)cc(c1)c2ccc(cn2)C(O)=O
OpenEye OEToolkits 1.7.6c1cc(ncc1C(=O)O)c2cc(cc(c2)F)OCC(=O)O
ACDLabs 12.01O=C(O)COc2cc(c1ncc(cc1)C(=O)O)cc(F)c2
FormulaC14 H10 F N O5
Name6-[3-(carboxymethoxy)-5-fluorophenyl]pyridine-3-carboxylic acid
ChEMBLCHEMBL2316893
DrugBank
ZINCZINC000095595066
PDB chain4i9n Chain E Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4i9n Fragment growing and linking lead to novel nanomolar lactate dehydrogenase inhibitors.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		V30 T94 V135 S136 R168 A237 T247
Binding residue
(residue number reindexed from 1)		V30 T94 V135 S136 R168 A237 T247
Annotation score1
Binding affinityMOAD: Kd=1300uM
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:4i9n, PDBe:4i9n, PDBj:4i9n
PDBsum4i9n
PubMed23302067
UniProtP13491|LDHA_RABIT L-lactate dehydrogenase A chain (Gene Name=LDHA)

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