Structure of PDB 3ckv Chain A Binding Site BS01

Receptor Information
>3ckv Chain A (length=300) Species: 262316 (Mycobacterium avium subsp. paratuberculosis K-10) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLRDTRPGDTWLADRSWNRPGWTVAELEAAKAGRTISVVLPALDEEDTIG
SVIDSISPLVDGLVDELIVLDSGSTDDTEIRAVAAGARVVSREQALPEVP
IRPGKGEALWRSLAASRGDIVVFVDSDLINPHPMFVPWLVGPLLTGDGVH
LVKSFYRRPGRVTELVARPLLAALRPELGCILQPLGGEYAATRELLTSVP
FAPGYGVEIGLLVDTFDRLGLDAIAQVNLGVREHRNRPLAELGAMSRQVI
ATLLSRCGIPDSGVGLTQFVADGPEGQSYTQHTWPVSLADRPPMQAIRPR
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 chain3ckv Chain A Residue 331 [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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PDB3ckv Crystal structure of a UDP-glucose-specific glycosyltransferase from a Mycobacterium species.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		P55 A56 L57 E59 S86 G118 K119 D139 S140 R266
Binding residue
(residue number reindexed from 1)		P41 A42 L43 E45 S72 G104 K105 D125 S126 R237
Annotation score3
Enzymatic activity
Enzyme Commision number 2.4.1.266: glucosyl-3-phosphoglycerate synthase.
Gene Ontology
Molecular Function
GO:0016757 glycosyltransferase activity
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:3ckv, PDBe:3ckv, PDBj:3ckv
PDBsum3ckv
PubMed18667419
UniProtQ73WU1|GPGS_MYCPA Glucosyl-3-phosphoglycerate synthase (Gene Name=MAP_2569c)

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