Structure of PDB 5hmq Chain F Binding Site BS02

Receptor Information
>5hmq Chain F (length=623) Species: 160488 (Pseudomonas putida KT2440) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AKMQRSIATVSLSGTLPEKLEAIAAAGFDGVEIFENDLLYYAGSPRQVRQ
MCADLGIAITLFQPFRDFEGCRRDRLQKNLDRAERKFDLMQELGTDLVLV
CSNVQADALGDEQLLVDDLRLLGEHAGKRGLRIGYEALAWGRHVNTYQQV
WNLVRQADHPALGVILDSFHTLSLKGDPSAIRDIPGDKIFFVQMADAPIL
AMDVLEWSRHFRCFPGQGEMDMAGFLAPILATGYRGPLSLEIFNDGFRAA
PTRQNAADGLRSLLYLEEQTRLRLEQENTPIEPGVLFSPPPASAYDGVEF
LEFAVDEAVGARLGNWLKRLGFAEAGKHRSKEVQLLRQGDINIVLNAEPY
SFGHNFFEAHGPSLCATALRVKDQQAALKRATAFRGQPFRGLVGPNECEV
PAVRAPDGSLLYLVEQGTLYDTDFSLDNNATATGGLRRIDHMALALPAES
LDSWVLFYKSLFDFAADDEVVLPGLVKSRALRSQCGTLRLPLNISENRNT
AIAHALSSYRGSGVHHIAFDCDDIFREVARAKLAGVPLLEIPLNYYDDLA
ARFDFDDEFLSELAYYNVLYDRDAQGGELFHVYTEPFEERFFFEIIQRKA
GYAGYGAANVAVRLAAMAKARSG
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 chain5hmq Chain F Residue 702 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5hmq Structure of a putative xylose isomerase-like TIM barrel/4-hydroxyphenylpyruvate dioxygenase fusion protein from Pseudomonas putida at 2.4 Angstroms resolution.
Resolution2.371 Å
Binding residue
(original residue number in PDB)		H443 H521 E599
Binding residue
(residue number reindexed from 1)		H441 H516 E594
Annotation score1
Enzymatic activity
Enzyme Commision number 4.2.1.118: 3-dehydroshikimate dehydratase.
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0016829 lyase activity
GO:0046565 3-dehydroshikimate dehydratase activity
GO:0046872 metal ion binding
Biological Process
GO:0019631 quinate catabolic process
GO:0019633 shikimate catabolic process
GO:0046279 3,4-dihydroxybenzoate biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:5hmq, PDBe:5hmq, PDBj:5hmq
PDBsum5hmq
PubMed
UniProtQ88JU3|DSD_PSEPK 3-dehydroshikimate dehydratase (Gene Name=quiC1)

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