Structure of PDB 7m2n Chain A Binding Site BS02

Receptor Information
>7m2n Chain A (length=327) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATLKDQLIYNLLTPQNKITVVGVGAVGMACAISILMKDLADELALVDVIE
DKLKGEMMDLQHGSLFLRTPKIVSGKDYNVTANSKLVIITAGARQQEGES
RLNLVQRNVNIFKFIIPNVVKYSPNCKLLIVSNPVDILTYVAWKISGFPK
NRVIGSGCNLDSARFRYLMGERLGVHPLSCHGWVLGEHGDSSVPVWSGMN
VAGVSLKTLHPDLGTDKDKEQWKEVHKQVVESAYEVIKLKGYTSWAIGLS
VADLAESIMKNLRRVHPVSTMIKGLYGIKDDVFLSVPCILGQNGISDLVK
VTLTSEEEARLKKSADTLWGIQKELQF
Ligand information
Ligand IDYOJ
InChIInChI=1S/C33H25F2N7O7S2/c34-23-9-6-19(14-21(23)18-4-7-20(8-5-18)49-30-29(32(45)46)38-41-39-30)28-22(11-17-3-10-27(24(35)12-17)51(36,47)48)26(13-16-1-2-16)42(40-28)33-37-25(15-50-33)31(43)44/h3-10,12,14-16H,1-2,11,13H2,(H,43,44)(H,45,46)(H2,36,47,48)(H,38,39,41)
InChIKeyOLGHHCBVTKMRAO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1c2cc(ccc2F)c3c(c(n(n3)c4nc(cs4)C(=O)O)CC5CC5)Cc6ccc(c(c6)F)S(=O)(=O)N)Oc7c(nn[nH]7)C(=O)O
CACTVS 3.385N[S](=O)(=O)c1ccc(Cc2c(CC3CC3)n(nc2c4ccc(F)c(c4)c5ccc(Oc6[nH]nnc6C(O)=O)cc5)c7scc(n7)C(O)=O)cc1F
ACDLabs 12.01O=C(O)c1nn[NH]c1Oc1ccc(cc1)c1cc(ccc1F)c1nn(c2nc(cs2)C(=O)O)c(CC2CC2)c1Cc1ccc(c(F)c1)S(N)(=O)=O
FormulaC33 H25 F2 N7 O7 S2
Name5-[(5'-{1-(4-carboxy-1,3-thiazol-2-yl)-5-(cyclopropylmethyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-1H-pyrazol-3-yl}-2'-fluoro[1,1'-biphenyl]-4-yl)oxy]-1H-1,2,3-triazole-4-carboxylic acid
ChEMBLCHEMBL4850573
DrugBank
ZINC
PDB chain7m2n Chain A Residue 420 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB7m2n Dual Glycolate Oxidase/Lactate Dehydrogenase A Inhibitors for Primary Hyperoxaluria
Resolution2.5 Å
Binding residue
(original residue number in PDB)		R105 L108 V109 N137 P138 V139 D140 I141 R168 E191 H192 Y238 I241 T247 L322
Binding residue
(residue number reindexed from 1)		R101 L104 V105 N133 P134 V135 D136 I137 R164 E187 H188 Y234 I237 T243 L318
Annotation score1
Enzymatic activity
Enzyme Commision number 1.1.1.27: L-lactate dehydrogenase.
Gene Ontology
Molecular Function
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
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
View graph for
Cellular Component
External links
PDB RCSB:7m2n, PDBe:7m2n, PDBj:7m2n
PDBsum7m2n
PubMed
UniProtP00338|LDHA_HUMAN L-lactate dehydrogenase A chain (Gene Name=LDHA)

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