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Receptor Information

>6bag 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 ID

D0V

InChI

InChI=1S/C26H19ClFN3O2S2/c27-19-4-1-2-5-21(19)35-24-20(32)14-26(31-25(24)33,16-12-13-34-15-16)22-6-3-7-23(30-22)29-18-10-8-17(28)9-11-18/h1-13,15,32H,14H2,(H,29,30)(H,31,33)/t26-/m1/s1

InChIKey

DWLKRUDKKCFGMS-AREMUKBSSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	c1ccc(c(c1)SC2=C(C[C@@](NC2=O)(c3ccsc3)c4cccc(n4)Nc5ccc(cc5)F)O)Cl
CACTVS 3.385	OC1=C(Sc2ccccc2Cl)C(=O)N[C@](C1)(c3cscc3)c4cccc(Nc5ccc(F)cc5)n4
OpenEye OEToolkits 2.0.6	c1ccc(c(c1)SC2=C(CC(NC2=O)(c3ccsc3)c4cccc(n4)Nc5ccc(cc5)F)O)Cl
CACTVS 3.385	OC1=C(Sc2ccccc2Cl)C(=O)N[C](C1)(c3cscc3)c4cccc(Nc5ccc(F)cc5)n4
ACDLabs 12.01	C=1(C(=O)NC(CC=1O)(c2ccsc2)c3cccc(n3)Nc4ccc(cc4)F)Sc5ccccc5Cl

Formula

C26 H19 Cl F N3 O2 S2

Name

(2R)-5-[(2-chlorophenyl)sulfanyl]-6'-[(4-fluorophenyl)amino]-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one

ChEMBL

DrugBank

ZINC

PDB chain

6bag Chain B Residue 404 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	6bag Structure-guided optimization and in vivo activities of hydroxylactone and hydroxylactam Inhibitors of Human Lactate Dehydrogenase
Resolution	2.4 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)	N137 D165 R168 H192 G193 V234 A237 Y238 I241 T247
Annotation score	1

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.

	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

PDB	RCSB:6bag, PDBe:6bag, PDBj:6bag
PDBsum	6bag
PubMed
UniProt	P00338\|LDHA_HUMAN L-lactate dehydrogenase A chain (Gene Name=LDHA)

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Structure of PDB 6bag Chain B Binding Site BS02