Structure of PDB 2xsr Chain A Binding Site BS02

Receptor Information
>2xsr Chain A (length=309) Species: 40216 (Acinetobacter radioresistens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHHHNRQQIDALVKQMNVDTAKGPVDERIQQVVVRLLGDLFQAIEDLDIQ
PSEVWKGLEYLTDAGQANELGLLAAGLGLEHYLDLRADEADAKAGITGGT
PRTIEGPLYVAGAPESVGFARMDDGSESDKVDTLIIEGTVTDTEGNIIEG
AKVEVWHANSLGNYSFFDKSQSDFNLRRTILTDVNGKYVALTTMPVGYGC
PPEGTTQALLNKLGRHGNRPSHVHYFVSAPGYRKLTTQFNIEGDEYLWDD
FAFATRDGLVATATDVTDEAEIARRELDKPFKHITFNVELVKEAEAAPSS
EVERRRASA
Ligand information
Ligand IDPIE
InChIInChI=1S/C43H81O13P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(45)55-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)33-53-36(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,35,38-43,46-50H,3-16,19-34H2,1-2H3,(H,51,52)/p-1/b18-17+/t35-,38-,39-,40+,41-,42-,43-/m1/s1
InChIKeyPDLAMJKMOKWLAJ-OJERQSHOSA-M
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCC\C=C\CCCCCCCC
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OC1C(C(C(C(C1O)O)O)O)O)OC(=O)CCCCCCCC=CCCCCCCCC
CACTVS 3.341CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P]([O-])(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)OC(=O)CCCCCCC\C=C\CCCCCCCC
ACDLabs 10.04O=C(OCC(OC(=O)CCCCCCC/C=C/CCCCCCCC)COP([O-])(=O)OC1C(O)C(O)C(O)C(O)C1O)CCCCCCCCCCCCCCC
CACTVS 3.341CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P]([O-])(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O)OC(=O)CCCCCCCC=CCCCCCCCC
FormulaC43 H80 O13 P
Name1,2-DIACYL-SN-GLYCERO-3-PHOSPHOINOSITOL
ChEMBL
DrugBankDB02144
ZINC
PDB chain2xsr Chain A Residue 1308 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2xsr X-Ray Crystallography, Mass Spectrometry and Single Crystal Microspectrophotometry: A Multidisciplinary Characterization of Catechol 1,2 Dioxygenase.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Y57 L58 D60 A71 T202 A205
Binding residue
(residue number reindexed from 1)		Y60 L61 D63 A74 T205 A208
Annotation score1
Enzymatic activity
Enzyme Commision number 1.13.11.1: catechol 1,2-dioxygenase.
Gene Ontology
Molecular Function
GO:0003824 catalytic activity
GO:0005506 iron ion binding
GO:0008199 ferric iron binding
GO:0016702 oxidoreductase activity, acting on single donors with incorporation of molecular oxygen, incorporation of two atoms of oxygen
GO:0018576 catechol 1,2-dioxygenase activity
GO:0046872 metal ion binding
GO:0051213 dioxygenase activity
Biological Process
GO:0009056 catabolic process
GO:0009712 catechol-containing compound metabolic process
GO:0019614 catechol-containing compound catabolic process
GO:0042952 beta-ketoadipate pathway

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2xsr, PDBe:2xsr, PDBj:2xsr
PDBsum2xsr
PubMed20869471
UniProtQ9F103

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