Structure of PDB 3ois Chain B Binding Site BS01

Receptor Information
>3ois Chain B (length=267) Species: 2371 (Xylella fastidiosa) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VLKRRKKSGYGYIPDIADIRDFSYTPEKSVIAALPPKVDLTPPFQVYDQG
RIGSCTANALAAAIQFERIHDKQSPEFIPSRLFIYYNERKIEGHVNYDSG
AMIRDGIKVLHKLGVCPEKEWPYGDTPADPRTEEFPPGAPASKKPSDQCY
KDAQNYKITEYSRVAQDIDHLKACLAVGSPFVFGFSVYNSWVGNNSLPVR
IPLPTKNDTLEGGHAVLCVGYDDEIRHFRIRNSWGNNVGEDGYFWMPYEY
ISNTQLADDFWVIKTVR
Ligand information
Ligand IDUDP
InChIInChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
InChIKeyXCCTYIAWTASOJW-XVFCMESISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)OP(=O)(O)O)O)O
CACTVS 3.370O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O
CACTVS 3.370O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(O)=O)N2C=CC(=O)NC2=O
OpenEye OEToolkits 1.7.0C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(O)C2O
FormulaC9 H14 N2 O12 P2
NameURIDINE-5'-DIPHOSPHATE
ChEMBLCHEMBL130266
DrugBankDB03435
ZINCZINC000004490939
PDB chain3ois Chain B Residue 292 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ois The crystal structure of the cysteine protease Xylellain from Xylella fastidiosa reveals an intriguing activation mechanism.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		D41 R43 D44 F45 K131 K135 E183 Y184
Binding residue
(residue number reindexed from 1)		D18 R20 D21 F22 K108 K112 E160 Y161
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0004197 cysteine-type endopeptidase activity
GO:0008233 peptidase activity
GO:0008234 cysteine-type peptidase activity
Biological Process
GO:0006508 proteolysis
GO:0051603 proteolysis involved in protein catabolic process
Cellular Component
GO:0005615 extracellular space
GO:0005764 lysosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3ois, PDBe:3ois, PDBj:3ois
PDBsum3ois
PubMed23333295
UniProtQ9PGZ0

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