Structure of PDB 6bb0 Chain C Binding Site BS02

Receptor Information
>6bb0 Chain C (length=325) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATLKDQLIYNLLKEEQTPQNKITVVGVGAVGMACAISILMKDLADELALV
DVIEDKLKGEMMDLQHGSLFLRTPKIVSGKDYNVTANSKLVIITAGASRL
NLVQRNVNIFKFIIPNVVKYSPNCKLLIVSNPVDILTYVAWKISGFPKNR
VIGSGCNLDSARFRYLMGERLGVHPLSCHGWVLGEHGDSSVPVWSGMNVA
GVSLKTLHPDLGTDKDKEQWKEVHKQVVESAYEVIKLKGYTSWAIGLSVA
DLAESIMKNLRRVHPVSTMIKGLYGIKDDVFLSVPCILGQNGISDLVKVT
LTSEEEARLKKSADTLWGIQKELQF
Ligand information
Ligand IDD3S
InChIInChI=1S/C23H17ClO4S/c24-17-11-5-7-13-20(17)29-21-19(26)14-23(28-22(21)27,15-8-2-1-3-9-15)16-10-4-6-12-18(16)25/h1-13,25-26H,14H2/t23-/m0/s1
InChIKeyARSBHTFMIZULEW-QHCPKHFHSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC1=C(Sc2ccccc2Cl)C(=O)O[C](C1)(c3ccccc3)c4ccccc4O
OpenEye OEToolkits 2.0.6c1ccc(cc1)C2(CC(=C(C(=O)O2)Sc3ccccc3Cl)O)c4ccccc4O
OpenEye OEToolkits 2.0.6c1ccc(cc1)[C@@]2(CC(=C(C(=O)O2)Sc3ccccc3Cl)O)c4ccccc4O
ACDLabs 12.01c4ccc(SC=2C(OC(c1ccccc1O)(CC=2O)c3ccccc3)=O)c(c4)Cl
CACTVS 3.385OC1=C(Sc2ccccc2Cl)C(=O)O[C@@](C1)(c3ccccc3)c4ccccc4O
FormulaC23 H17 Cl O4 S
Name(6S)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(2-hydroxyphenyl)-6-phenyl-5,6-dihydro-2H-pyran-2-one
ChEMBL
DrugBank
ZINC
PDB chain6bb0 Chain C Residue 804 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6bb0 Structure-guided optimization and in vivo activities of hydroxylactone and hydroxylactam Inhibitors of Human Lactate Dehydrogenase
Resolution1.95 Å
Binding residue
(original residue number in PDB)		N137 D165 R168 H192 G193 D194 V234 A237 Y238 I241 T247
Binding residue
(residue number reindexed from 1)		N131 D159 R162 H186 G187 D188 V228 A231 Y232 I235 T241
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R105 D165 R168 H192
Catalytic site (residue number reindexed from 1) R99 D159 R162 H186
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
View graph for
Cellular Component
External links
PDB RCSB:6bb0, PDBe:6bb0, PDBj:6bb0
PDBsum6bb0
PubMed
UniProtP00338|LDHA_HUMAN L-lactate dehydrogenase A chain (Gene Name=LDHA)

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