Structure of PDB 7s04 Chain A Binding Site BS02

Receptor Information
>7s04 Chain A (length=396) Species: 470 (Acinetobacter baumannii) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TQSVCILGVTGSIGRSTLKILGQHPDKYSVFAVSAHSRISELVEICKQFR
PKVVVVPEQKIAELKTLFAQQNISDIDVLAGQEGLVDIASHTDVDIVMAA
IVGAAGLLPTLAAVKAGKRVLLANKEALVMSGEIMMQAARDHQALLLPVD
SEHNAIFQSLPHNYLQADRTGQPQLGVSKILLTASGGPFLNHSLEQLVHV
TPQQACKHPNWSMGQKISVDSATLMNKGLELIEACHLFSISEHFVTVVVH
PQSIIHSMVQYVDGSTLAQMGNPDMCTPIAHALAWPERLQTNVPALDLFE
YSQLNFQAPDTQKFPALNLARQAMRAGGLAPTILNAANEIAVEAFLMERI
GFTSIPQVVEHTLEKLENAAAESIECILDKDKVARSVAQQYISSIG
Ligand information
Ligand IDMG
InChIInChI=1S/Mg/q+2
InChIKeyJLVVSXFLKOJNIY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Mg+2]
CACTVS 3.341[Mg++]
FormulaMg
NameMAGNESIUM ION
ChEMBL
DrugBankDB01378
ZINC
PDB chain7s04 Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7s04 Characterization and Inhibition of 1-Deoxy-d-Xylulose 5-Phosphate Reductoisomerase: A Promising Drug Target in Acinetobacter baumannii and Klebsiella pneumoniae .
Resolution2.52 Å
Binding residue
(original residue number in PDB)		D159 E161 E239
Binding residue
(residue number reindexed from 1)		D150 E152 E230
Annotation score1
Enzymatic activity
Enzyme Commision number 1.1.1.267: 1-deoxy-D-xylulose-5-phosphate reductoisomerase.
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity
GO:0030145 manganese ion binding
GO:0030604 1-deoxy-D-xylulose-5-phosphate reductoisomerase activity
GO:0046872 metal ion binding
GO:0070402 NADPH binding
Biological Process
GO:0008299 isoprenoid biosynthetic process
GO:0019288 isopentenyl diphosphate biosynthetic process, methylerythritol 4-phosphate pathway
GO:0051484 isopentenyl diphosphate biosynthetic process, methylerythritol 4-phosphate pathway involved in terpenoid biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:7s04, PDBe:7s04, PDBj:7s04
PDBsum7s04
PubMed34672535
UniProtB7H1U5|DXR_ACIB3 1-deoxy-D-xylulose 5-phosphate reductoisomerase (Gene Name=dxr)

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