Structure of PDB 1bqb Chain A Binding Site BS02

Receptor Information
>1bqb Chain A (length=301) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AAATGTGKGVLGDTKDININSIDGGFSLEDLTHQGKLSAYNFNDQTGQAT
LITNEDENFVKDDQRAGVDANYYAKQTYDYYKNTFGRESYDNHGSPIVSL
THVNHYGGQDNRNNAAWIGDKMIYGDGDGRTFTNLSGANDVVAHEITHGV
TQQTANLEYKDQSGALNESFSDVFGYFVDDEDFLMGEDVYTPGKEGDALR
SMSNPEQFGQPSHMKDYVYTEKDNGGVHTNSGIPNKAAYNVIQAIGKSKS
EQIYYRALTEYLTSNSNFKDLKDALYQAAKDLYEQQTAEQVYEAWNEVGV
E
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 chain1bqb Chain A Residue 351 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1bqb Amino-acid sequence and three-dimensional structure of the Staphylococcus aureus metalloproteinase at 1.72 A resolution.
Resolution1.72 Å
Binding residue
(original residue number in PDB)		D140 D179 D182 L184 E187
Binding residue
(residue number reindexed from 1)		D140 D179 D182 L184 E187
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) H144 E145 H148 Y159 E168 D223 H228
Catalytic site (residue number reindexed from 1) H144 E145 H148 Y159 E168 D223 H228
Enzyme Commision number 3.4.24.29: aureolysin.
Gene Ontology
Molecular Function
GO:0004222 metalloendopeptidase activity
Biological Process
GO:0006508 proteolysis

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Molecular Function
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Biological Process
External links
PDB RCSB:1bqb, PDBe:1bqb, PDBj:1bqb
PDBsum1bqb
PubMed9753696
UniProtP81177|AURE_STAAU Zinc metalloproteinase aureolysin (Gene Name=aur)

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