Structure of PDB 6bad Chain B Binding Site BS02

Receptor Information
>6bad Chain B (length=331) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATLKDQLIYNLLKEEQTPQNKITVVGVGAVGMACAISILMKDLADELALV
DVIEDKLKGEMMDLQHGSLFLRTPKIVSGKDYNVTANSKLVIITAGARQQ
EGESRLNLVQRNVNIFKFIIPNVVKYSPNCKLLIVSNPVDILTYVAWKIS
GFPKNRVIGSGCNLDSARFRYLMGERLGVHPLSCHGWVLGEHGDSSVPVW
SGMNVAGVSLKTLHPDLGTDKDKEQWKEVHKQVVESAYEVIKLKGYTSWA
IGLSVADLAESIMKNLRRVHPVSTMIKGLYGIKDDVFLSVPCILGQNGIS
DLVKVTLTSEEEARLKKSADTLWGIQKELQF
Ligand information
Ligand IDD0Y
InChIInChI=1S/C27H19ClFNO3S2/c28-22-6-1-2-7-24(22)35-25-23(31)15-27(33-26(25)32,18-12-13-34-16-18)17-4-3-5-21(14-17)30-20-10-8-19(29)9-11-20/h1-14,16,30-31H,15H2/t27-/m1/s1
InChIKeyQPBCHTHNMVCMPG-HHHXNRCGSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC1=C(Sc2ccccc2Cl)C(=O)O[C](C1)(c3cscc3)c4cccc(Nc5ccc(F)cc5)c4
ACDLabs 12.01C=1(C(=O)OC(CC=1O)(c3cc(Nc2ccc(cc2)F)ccc3)c4ccsc4)Sc5ccccc5Cl
OpenEye OEToolkits 2.0.6c1ccc(c(c1)SC2=C(C[C@@](OC2=O)(c3cccc(c3)Nc4ccc(cc4)F)c5ccsc5)O)Cl
OpenEye OEToolkits 2.0.6c1ccc(c(c1)SC2=C(CC(OC2=O)(c3cccc(c3)Nc4ccc(cc4)F)c5ccsc5)O)Cl
CACTVS 3.385OC1=C(Sc2ccccc2Cl)C(=O)O[C@@](C1)(c3cscc3)c4cccc(Nc5ccc(F)cc5)c4
FormulaC27 H19 Cl F N O3 S2
Name(6R)-3-[(2-chlorophenyl)sulfanyl]-6-{3-[(4-fluorophenyl)amino]phenyl}-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-one
ChEMBLCHEMBL5177632
DrugBank
ZINC
PDB chain6bad Chain B 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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PDB6bad Structure-guided optimization and in vivo activities of hydroxylactone and hydroxylactam Inhibitors of Human Lactate Dehydrogenase
Resolution2.1 Å
Binding residue
(original residue number in PDB)		R98 Q99 Q100 N137 D165 R168 H192 G193 A237 Y238 I241 T247
Binding residue
(residue number reindexed from 1)		R98 Q99 Q100 N137 D165 R168 H192 G193 A237 Y238 I241 T247
Annotation score1
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: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
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:6bad, PDBe:6bad, PDBj:6bad
PDBsum6bad
PubMed
UniProtP00338|LDHA_HUMAN L-lactate dehydrogenase A chain (Gene Name=LDHA)

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