Structure of PDB 7qoq Chain A Binding Site BS01

Receptor Information

>7qoq Chain A (length=302) Species: 1122247 (Mycolicibacterium hassiacum DSM 44199)

DLTATDLARHRWLTDNSWTRPTWTVAELEAAKAGRTISVVLPALNEEETV
GGVVETIRPLLGGLVDELIVLDSGSTDDTEIRAMAAGARVISREVALPEV
APQPGKGEVLWRSLAATTGDIIVFIDSDLIDPDPMFVPKLVGPLLLSEGV
HLVKGFYRRPGRVTELVARPLLAALRPELTCVLQPLGGEYAGTRELLMSV
PFAPGYGVEIGLLVDTYDRLGLDAIAQVNLGVRAHRNRPLTDLAAMSRQV
IATLFSRCGVPDSGVGLTQFPRTSEVSLVDRPPMNTLRGKLAAALEHHHH
HH

Ligand information

• Ligand ID: U
• InChI: InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
• InChIKey: DJJCXFVJDGTHFX-XVFCMESISA-N
• SMILES:
  ACDLabs 10.04: O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)COP(=O)(O)O
  CACTVS 3.341: O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
  OpenEye OEToolkits 1.5.0: C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O
  OpenEye OEToolkits 1.5.0: C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O
  CACTVS 3.341: O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
• Formula: C9 H13 N2 O9 P
• Name: URIDINE-5'-MONOPHOSPHATE
• ChEMBL: CHEMBL214393
• DrugBank: DB03685
• ZINC: ZINC000002123545
• PDB chain: 7qoq Chain A Residue 402

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7qoq Crystal structure of Mycobacterium hassiacum glucosyl-3-phosphoglycerate synthase at pH 8.5 in complex with UMP and Magnesium
• Resolution: 1.93 Å
• Binding residue (original residue number in PDB): P47 A48 L49 E51 S78 G110 K111 D131 S132 D133
• Binding residue (residue number reindexed from 1): P42 A43 L44 E46 S73 G105 K106 D126 S127 D128
• Annotation score: 3

Enzymatic activity

• Enzyme Commision number: 2.4.1.266: glucosyl-3-phosphoglycerate synthase.

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0016757 glycosyltransferase activity
• GO:0046872 metal ion binding

External links

• PDB: RCSB:7qoq, PDBe:7qoq, PDBj:7qoq
• PDBsum: 7qoq
• UniProt: K5B7Z4