Structure of PDB 7x12 Chain B Binding Site BS01

Receptor Information
>7x12 Chain B (length=564) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PRRRHTHQRGYLLTRNPHLNKDLAFTLEERQQLNIHGLLPPSFNSQEIQV
LRVVKNFEHLNSDFDRYLLLMDLQDRNEKLFYRVLTSDIEKFMPIVYTPT
VGLACQQYSLVFRKPRGLFITIHDRGHIASVLNAWPEDVIKAIVVTDGER
ILGLGDLGCNGMGIPVGKLALYTACGGMNPQECLPVILDVGTENEELLKD
PLYIGLRQRRVRGSEYDDFLDEFMEAVSSKYGMNCLIQFEDFANVNAFRL
LNKYRNQYCTFNDDIQGTASVAVAGLLAALRITKNKLSDQTILFQGAGEA
ALGIAHLIVMALEKEGLPKEKAIKKIWLVDSKGLIVKGRASLTQEKEKFA
HEHEEMKNLEAIVQEIKPTALIGVAAIGGAFSEQILKDMAAFNERPIIFA
LSNPTSKAECSAEQCYKITKGRAIFASGSPFDPVTLPNGQTLYPGQGNNS
YVFPGVALGVVACGLRQITDNIFLTTAEVIAQQVSDKHLEEGRLYPPLNT
IRDVSLKIAEKIVKDAYQEKTATVYPEPQNKEAFVRSQMYSTDYDQILPD
CYSWPEEVQKIQTK
Ligand information
Ligand IDMN
InChIInChI=1S/Mn/q+2
InChIKeyWAEMQWOKJMHJLA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mn+2]
CACTVS 3.341[Mn++]
FormulaMn
NameMANGANESE (II) ION
ChEMBL
DrugBankDB06757
ZINC
PDB chain7x12 Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7x12 Discovery and Characterization of a Novel Allosteric Small-Molecule Inhibitor of NADP + -Dependent Malic Enzyme 1.
Resolution2.07 Å
Binding residue
(original residue number in PDB)		E255 D256 D279
Binding residue
(residue number reindexed from 1)		E240 D241 D264
Annotation score1
Enzymatic activity
Enzyme Commision number 1.1.1.40: malate dehydrogenase (oxaloacetate-decarboxylating) (NADP(+)).
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0004470 malic enzyme activity
GO:0004473 malate dehydrogenase (decarboxylating) (NADP+) activity
GO:0005515 protein binding
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:0030145 manganese ion binding
GO:0042802 identical protein binding
GO:0043531 ADP binding
GO:0046872 metal ion binding
GO:0050661 NADP binding
GO:0051287 NAD binding
Biological Process
GO:0005975 carbohydrate metabolic process
GO:0006090 pyruvate metabolic process
GO:0006108 malate metabolic process
GO:0006734 NADH metabolic process
GO:0006739 NADP metabolic process
GO:0009165 nucleotide biosynthetic process
GO:0009725 response to hormone
GO:0009743 response to carbohydrate
GO:0051289 protein homotetramerization
GO:1902031 regulation of NADP metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005739 mitochondrion
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7x12, PDBe:7x12, PDBj:7x12
PDBsum7x12
PubMed35819845
UniProtP48163|MAOX_HUMAN NADP-dependent malic enzyme (Gene Name=ME1)

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