Structure of PDB 7xdf Chain B Binding Site BS01

Receptor Information
>7xdf Chain B (length=551) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNL
KKMTSPLEKYIYIMGIQERNEKLFYRILQDDIESLMPIVYTPTVGLACSQ
YGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGERILGLGDL
GVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLY
QKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGNHNAFRFLRKYREK
YCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGEAALGIANL
IVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYQEPFTHSAPES
IPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNP
TAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFP
GVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEV
SINIAIKVTEYLYANKMAFRYPEPEDKAKYVKERTWRSEYDSLLPDVYEW
P
Ligand information
Ligand IDJBR
InChIInChI=1S/C23H16O6/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h1-10,24-25H,11H2,(H,26,27)(H,28,29)
InChIKeyWLJNZVDCPSBLRP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)c1cc2ccccc2c(Cc3c(O)c(cc4ccccc34)C(O)=O)c1O
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cc(c(c2Cc3c4ccccc4cc(c3O)C(=O)O)O)C(=O)O
FormulaC23 H16 O6
Name4-[(3-carboxy-2-oxidanyl-naphthalen-1-yl)methyl]-3-oxidanyl-naphthalene-2-carboxylic acid
ChEMBLCHEMBL177880
DrugBank
ZINCZINC000000538152
PDB chain7xdf Chain A Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7xdf Suppression of the human malic enzyme 2 modifies energy metabolism and inhibits cellular respiration
Resolution2.72 Å
Binding residue
(original residue number in PDB)		H125 Y175 M219
Binding residue
(residue number reindexed from 1)		H103 Y153 M197
Annotation score1
Enzymatic activity
Enzyme Commision number 1.1.1.38: malate dehydrogenase (oxaloacetate-decarboxylating).
Gene Ontology
Molecular Function
GO:0004470 malic enzyme activity
GO:0004471 malate dehydrogenase (decarboxylating) (NAD+) activity
GO:0004473 malate dehydrogenase (decarboxylating) (NADP+) activity
GO:0008948 oxaloacetate decarboxylase activity
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
GO:0016616 oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor
GO:0046872 metal ion binding
GO:0051287 NAD binding
Biological Process
GO:0006090 pyruvate metabolic process
GO:0006108 malate metabolic process
GO:1902031 regulation of NADP metabolic process
Cellular Component
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix
GO:0043231 intracellular membrane-bounded organelle

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7xdf, PDBe:7xdf, PDBj:7xdf
PDBsum7xdf
PubMed
UniProtP23368|MAOM_HUMAN NAD-dependent malic enzyme, mitochondrial (Gene Name=ME2)

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