Structure of PDB 7du3 Chain B Binding Site BS01

Receptor Information
>7du3 Chain B (length=327) Species: 287 (Pseudomonas aeruginosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DLGTENLYFQSMGEFELIRRFFAAAACAAPAADVALGIGDDCALLAPPAG
EQLAVSTDTLVEGVHFPAGCDPFLLAQRALAVSASDLAAMGAAPLAFTLA
LTLPQADAEWLQGFARGLDAMARQCGLALVGGDTTRGPLSMTLTVFGRVP
AGQALTRAGARPGDLLCVGGPLGEAGAALELVLERRSAPAEVAEPLLARY
WTPAPQFGLGLALRGKASAALDISDGLLADCGHIARASGVALLVECQRLQ
ASAALSGLLAGEEALRQQLAAGDDYVLVFTLPPEYLGEIRAAWPAMAVIG
RVEAGQGVHLLDADGKELIPAAAGYQH
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 chain7du3 Chain B Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7du3 ThiL in complex with AMP-PNP
Resolution2.54 Å
Binding residue
(original residue number in PDB)		D97 D233
Binding residue
(residue number reindexed from 1)		D86 D222
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.4.16: thiamine-phosphate kinase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0005524 ATP binding
GO:0009030 thiamine-phosphate kinase activity
GO:0016301 kinase activity
GO:0046872 metal ion binding
Biological Process
GO:0009228 thiamine biosynthetic process
GO:0009229 thiamine diphosphate biosynthetic process
GO:0016310 phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:7du3, PDBe:7du3, PDBj:7du3
PDBsum7du3
PubMed
UniProtQ9HWX7

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