Structure of PDB 4uau Chain A Binding Site BS01

Receptor Information
>4uau Chain A (length=226) Species: 1063 (Cereibacter sphaeroides) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MIEAILFDVNGTLAETEELHRRAFNETFAALGVDWFWDREEYRELLTTTG
GKERIARFLRHQKGDPAPLPIADIHRAKTERFVALMAEGEIALRPGIADL
IAEAKRAGIRLAVATTTSLPNVEALCRACFGHPAREIFDVIAAGDMVAEK
KPSPDIYRLALRELDVPPERAVALEDSLNGLRAAKGAGLRCIVSPGFYTR
HEEFAGADRLLDSFAELGGLAGLDLT
Ligand information
Ligand IDXBP
InChIInChI=1S/C5H12O11P2/c6-3(1-15-17(9,10)11)5(8)4(7)2-16-18(12,13)14/h3,5-6,8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/t3-,5+/m1/s1
InChIKeyYAHZABJORDUQGO-WUJLRWPWSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O[CH](CO[P](O)(O)=O)[CH](O)C(=O)CO[P](O)(O)=O
ACDLabs 10.04O=P(O)(O)OCC(=O)C(O)C(O)COP(=O)(O)O
OpenEye OEToolkits 1.5.0C(C(C(C(=O)COP(=O)(O)O)O)O)OP(=O)(O)O
CACTVS 3.341O[C@H](CO[P](O)(O)=O)[C@H](O)C(=O)CO[P](O)(O)=O
OpenEye OEToolkits 1.5.0C([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)OP(=O)(O)O
FormulaC5 H12 O11 P2
NameXYLULOSE-1,5-BISPHOSPHATE
ChEMBL
DrugBank
ZINC
PDB chain4uau Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4uau Degradation of potent Rubisco inhibitor by selective sugar phosphatase.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		D8 V9 N10 E17 H20 T49 G50 G51 R54 H75 K78 T115 T116 T117 S118
Binding residue
(residue number reindexed from 1)		D8 V9 N10 E17 H20 T49 G50 G51 R54 H75 K78 T115 T116 T117 S118
Annotation score5
Binding affinityPDBbind-CN: -logKd/Ki=5.89,Ki~1.3uM
Enzymatic activity
Catalytic site (original residue number in PDB) D8 V9 N10 T16 T47 T115 T116 K151 E175 D176
Catalytic site (residue number reindexed from 1) D8 V9 N10 T16 T47 T115 T116 K151 E175 D176
Enzyme Commision number 3.1.3.-
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0016787 hydrolase activity
GO:0046872 metal ion binding
Biological Process
GO:0005998 xylulose catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4uau, PDBe:4uau, PDBj:4uau
PDBsum4uau
PubMed27246049
UniProtP95649|CBBY_CERSP Protein CbbY (Gene Name=cbbY)

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