Structure of PDB 7x11 Chain B Binding Site BS03

Receptor Information
>7x11 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 ID86I
InChIInChI=1S/C25H22N8S/c1-3-6-21-27-22-15(2)11-12-33(24(22)28-21)14-16-9-10-19-20(13-16)34-25(26-19)18-8-5-4-7-17(18)23-29-31-32-30-23/h4-5,7-13H,3,6,14H2,1-2H3,(H,29,30,31,32)
InChIKeyLGDMZWWVVLGYPR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCCc1nc2n(Cc3ccc4nc(sc4c3)c5ccccc5c6[nH]nnn6)ccc(C)c2n1
OpenEye OEToolkits 2.0.7CCCc1nc-2c(ccn(c2n1)Cc3ccc4c(c3)sc(n4)c5ccccc5c6[nH]nnn6)C
FormulaC25 H22 N8 S
Name6-[(7-methyl-2-propyl-imidazo[4,5-b]pyridin-4-yl)methyl]-2-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-1,3-benzothiazole
ChEMBL
DrugBank
ZINC
PDB chain7x11 Chain B Residue 603 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7x11 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)		N259 F263 L317 G318 H321 E360 D485
Binding residue
(residue number reindexed from 1)		N244 F248 L302 G303 H306 E345 D470
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:7x11, PDBe:7x11, PDBj:7x11
PDBsum7x11
PubMed35819845
UniProtP48163|MAOX_HUMAN NADP-dependent malic enzyme (Gene Name=ME1)

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