Structure of PDB 2wqd Chain A Binding Site BS01

Receptor Information
>2wqd Chain A (length=570) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKLIKGIAASDGVAIAKAYLLVEPDLTFDKNEKVTDVEGEVAKFNSAIEA
SKVELTKIRNNAEVQLGADKAAIFDAHLLVLDDPELIQPIQDKIKNENAN
AATALTDVTTQFVTIFESMDNEYMKERAADIRDVSKRVLSHILGVELPNP
SMIDESVVIVGNDLTPSDTAQLNKEFVQGFATNIGGRTSASAIMSRSLEI
PAIVGTKSITQEVKQGDMIIVDGLNGDVIVNPTEDELIAYQDKRERYFAD
KKELQKLRDADTVTVDGVHAELAANIGTPNDLPGVIENGAQGIGLYRTEF
LYMGRDQMPTEEEQFEAYKEVLEAMGGKRVVVRTLDIGGDKELSYLNLPE
EMNPFLGYRAIRLSLAQQDIFRPQLRALLRASVYGKLNIMFPMVATINEF
REAKAILLEEKENLKNEGHDISDDIELGIMVEIPATAALADVFAKEVDFF
SIGTNDLIQYTLAADRMSERVSYLYQPYNPSILRLVKQVIEASHKEGKWT
GMCGEMAGDETAIPLLLGLGLDEFSMSATSILKARRQINGLSKNEMTELA
NRAVDCATQEEVIELVNNYV
Ligand information
Ligand IDCA
InChIInChI=1S/Ca/q+2
InChIKeyBHPQYMZQTOCNFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Ca++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Ca+2]
FormulaCa
NameCALCIUM ION
ChEMBL
DrugBankDB14577
ZINC
PDB chain2wqd Chain A Residue 1572 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2wqd Crystal Structure of Enzyme I of the Phosphoenolpyruvate:Sugar Phosphotransferase System in the Dephosphorylated State.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		Y474 Q477
Binding residue
(residue number reindexed from 1)		Y473 Q476
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D12 L106 A191 E433 S452 D457 C504 E524
Catalytic site (residue number reindexed from 1) D11 L105 A190 E432 S451 D456 C503 E523
Enzyme Commision number 2.7.3.9: phosphoenolpyruvate--protein phosphotransferase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0008965 phosphoenolpyruvate-protein phosphotransferase activity
GO:0016301 kinase activity
GO:0016772 transferase activity, transferring phosphorus-containing groups
GO:0046872 metal ion binding
Biological Process
GO:0009401 phosphoenolpyruvate-dependent sugar phosphotransferase system
GO:0016310 phosphorylation
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Cellular Component
External links
PDB RCSB:2wqd, PDBe:2wqd, PDBj:2wqd
PDBsum2wqd
PubMed19801641
UniProtP51183|PT1_STAAU Phosphoenolpyruvate-protein phosphotransferase (Gene Name=ptsI)

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