Structure of PDB 7dbj Chain A Binding Site BS02

Receptor Information
>7dbj Chain A (length=333) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATLKEKLIAPVAEEEATVPNNKITVVGVGQVGMACAISILGKSLADELAL
VDVLEDKLKGEMMDLQHGSLFLQTPKIVADKDYSVTANSKIVVVTAGVRQ
QEGESRLNLVQRNVNVFKFIIPQIVKYSPDCIIIVVSNPVDILTYVTWKL
SGLPKHRVIGSGCNLDSARFRYLMAEKLGIHPSSCHGWILGEHGDSSVAV
WSGVNVAGVSLQELNPEMGTDNDSENWKEVHKMVVESAYEVIKLKGYTNW
AIGLSVADLIESMLKNLSRIHPVSTMVKGMYGIENEVFLSLPCILNARGL
TSVINQKLKDDEVAQLKKSADTLWDIQKDLKDL
Ligand information
Ligand IDH1U
InChIInChI=1S/C25H33N3/c1-2-7-13-21(12-6-1)27-19-25-23(22-14-8-9-15-24(22)28-25)16-17-26-18-20-10-4-3-5-11-20/h3-5,8-11,14-15,21,26-28H,1-2,6-7,12-13,16-19H2
InChIKeyVJTXDVYRAXQJAK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C1CCCC(CC1)NCc2[nH]c3ccccc3c2CCNCc4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNCCc2c3ccccc3[nH]c2CNC4CCCCCC4
FormulaC25 H33 N3
NameN-[[3-[2-[(phenylmethyl)amino]ethyl]-1H-indol-2-yl]methyl]cycloheptanamine
ChEMBL
DrugBank
ZINC
PDB chain7dbj Chain C Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7dbj Identification of the first highly selective inhibitor of human lactate dehydrogenase B.
Resolution1.551 Å
Binding residue
(original residue number in PDB)		S203 N206 E214 K308
Binding residue
(residue number reindexed from 1)		S202 N205 E213 K307
Annotation score1
Enzymatic activity
Enzyme Commision number 1.1.1.27: L-lactate dehydrogenase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0004457 lactate dehydrogenase 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:0019900 kinase binding
GO:0042802 identical protein binding
GO:0051287 NAD binding
Biological Process
GO:0006089 lactate metabolic process
GO:0006090 pyruvate metabolic process
GO:0019674 NAD metabolic process
GO:0019752 carboxylic acid metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005743 mitochondrial inner membrane
GO:0005829 cytosol
GO:0016020 membrane
GO:0045121 membrane raft
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:7dbj, PDBe:7dbj, PDBj:7dbj
PDBsum7dbj
PubMed34725423
UniProtP07195|LDHB_HUMAN L-lactate dehydrogenase B chain (Gene Name=LDHB)

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