Structure of PDB 7xdg Chain D Binding Site BS03

Receptor Information
>7xdg Chain D (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 IDD5S
InChIInChI=1S/C15H12O6/c16-12-3-1-8(6-10(12)14(18)19)5-9-2-4-13(17)11(7-9)15(20)21/h1-4,6-7,16-17H,5H2,(H,18,19)(H,20,21)
InChIKeyJWQFKVGACKJIAV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1Cc2ccc(c(c2)C(=O)O)O)C(=O)O)O
CACTVS 3.385OC(=O)c1cc(Cc2ccc(O)c(c2)C(O)=O)ccc1O
FormulaC15 H12 O6
Name5-[(3-carboxy-4-oxidanyl-phenyl)methyl]-2-oxidanyl-benzoic acid;
5,5'-Methylenedisalicylic acid
ChEMBLCHEMBL115145
DrugBank
ZINCZINC000003589671
PDB chain7xdg Chain D Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7xdg Suppression of the human malic enzyme 2 modifies energy metabolism and inhibits cellular respiration
Resolution2.84 Å
Binding residue
(original residue number in PDB)		Q64 R67 F68 Y84
Binding residue
(residue number reindexed from 1)		Q42 R45 F46 Y62
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

View graph for
Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7xdg, PDBe:7xdg, PDBj:7xdg
PDBsum7xdg
PubMed
UniProtP23368|MAOM_HUMAN NAD-dependent malic enzyme, mitochondrial (Gene Name=ME2)

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