Structure of PDB 6bb2 Chain D Binding Site BS02

Receptor Information
>6bb2 Chain D (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 IDD4J
InChIInChI=1S/C26H18ClFN2O3S2/c27-19-4-1-2-5-21(19)35-24-20(31)14-26(30-25(24)32,16-12-13-34-15-16)22-6-3-7-23(29-22)33-18-10-8-17(28)9-11-18/h1-13,15,31H,14H2,(H,30,32)/t26-/m0/s1
InChIKeyXFNQOQKMMIFYDK-SANMLTNESA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c1c(ccc(c1)F)Oc5cccc(C2(CC(=C(C(=O)N2)Sc3c(Cl)cccc3)O)c4cscc4)n5
OpenEye OEToolkits 2.0.6c1ccc(c(c1)SC2=C(CC(NC2=O)(c3ccsc3)c4cccc(n4)Oc5ccc(cc5)F)O)Cl
CACTVS 3.385OC1=C(Sc2ccccc2Cl)C(=O)N[C](C1)(c3cscc3)c4cccc(Oc5ccc(F)cc5)n4
OpenEye OEToolkits 2.0.6c1ccc(c(c1)SC2=C(C[C@](NC2=O)(c3ccsc3)c4cccc(n4)Oc5ccc(cc5)F)O)Cl
CACTVS 3.385OC1=C(Sc2ccccc2Cl)C(=O)N[C@@](C1)(c3cscc3)c4cccc(Oc5ccc(F)cc5)n4
FormulaC26 H18 Cl F N2 O3 S2
Name(2S)-5-[(2-chlorophenyl)sulfanyl]-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one
ChEMBL
DrugBank
ZINC
PDB chain6bb2 Chain D Residue 805 [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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PDB6bb2 Structure-guided optimization and in vivo activities of hydroxylactone and hydroxylactam Inhibitors of Human Lactate Dehydrogenase
Resolution2.47 Å
Binding residue
(original residue number in PDB)		N137 D165 R168 H192 G193 V234 A237 Y238 I241 T247
Binding residue
(residue number reindexed from 1)		N133 D161 R164 H188 G189 V230 A233 Y234 I237 T243
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R105 D165 R168 H192
Catalytic site (residue number reindexed from 1) R101 D161 R164 H188
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: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
GO:0019752 carboxylic acid metabolic 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
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Cellular Component
External links
PDB RCSB:6bb2, PDBe:6bb2, PDBj:6bb2
PDBsum6bb2
PubMed
UniProtP00338|LDHA_HUMAN L-lactate dehydrogenase A chain (Gene Name=LDHA)

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