Structure of PDB 7s0z Chain B Binding Site BS01

Receptor Information
>7s0z Chain B (length=541) Species: 1496 (Clostridioides difficile) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MSLVNRKQLEKMANVRFRVQEDEYVAILDALEEYHNMSENTVVEKYLKLK
DINSLTDTYIDTYKKSGRNKALKKFKEYLVIEILELKNSNLTPVEKNLHF
IWIGGQINDTAINYINQWKDVNSDYNVNVFYDSNAFLINTLKKTIIESAS
NDTLESFRENLNDPEFNHTAFFRKRMQIIYDKQQNFINYYKAQKEENPDL
IIDDIVKTYLSNEYSKDIDELNAYIEESLNKVTENSGNDVRNFEEFKTGE
VFNLYEQELVERWNLAGASDILRVAILKNIGGVYLDVDMLPGIHPDLFKD
INKPDSVKTAVDWEEMQLEAIMKHKEYIPEYTSKHFDTLDEEVQSSFESV
LASKSDKSEIFLPLGDIEVSPLEVKIAFAKGSIINQALISAKDSYCSDLL
IKQIQNRYKILNDTLGPIISQGNDFNTTMNNFGESLGAIANEENISFIAK
IGSYLRVGFYPEANTTITLSGPTIYAGAYKDLLTFKEMSIDTSILSSELR
NFEFPKVNISQATEQEKNSLWQFNEERAKIQFEEYKKNYFE
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 chain7s0z Chain B Residue 601 [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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PDB7s0z Structural basis for selective modification of Rho and Ras GTPases by Clostridioides difficile toxin B.
Resolution2.34 Å
Binding residue
(original residue number in PDB)		I101 W102 I103 N139 L265 S269 D286 V287 D288 S519 L520 W521
Binding residue
(residue number reindexed from 1)		I101 W102 I103 N139 L265 S269 D286 V287 D288 S519 L520 W521
Annotation score3
Enzymatic activity
Enzyme Commision number 2.4.1.-
3.4.22.-
Gene Ontology
Molecular Function
GO:0016757 glycosyltransferase activity

View graph for
Molecular Function
External links
PDB RCSB:7s0z, PDBe:7s0z, PDBj:7s0z
PDBsum7s0z
PubMed34678063
UniProtQ9EXR0|TCDB2_CLODI Toxin B (Gene Name=tcdB)

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