Structure of PDB 7n6s Chain E Binding Site BS01

Receptor Information

>7n6s Chain E (length=147) Species: 272947 (Rickettsia prowazekii str. Madrid E)

TIIEVKIKKLENFLGNLPEYATEHSAGMDLVAANEQSITIKVGSIQLIPT
GIAIALPESFEAQIRPRSGLAVKHGITVANSPGTIDADYRGEIKVLLINL
GNKDFIIEKGMRIAQMIIAKYERVLWAETSILTETMRGRGGFGSTGL

Ligand information

• Ligand ID: UMP
• InChI: InChI=1S/C9H13N2O8P/c12-5-3-8(11-2-1-7(13)10-9(11)14)19-6(5)4-18-20(15,16)17/h1-2,5-6,8,12H,3-4H2,(H,10,13,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
• InChIKey: JSRLJPSBLDHEIO-SHYZEUOFSA-N
• SMILES:
  ACDLabs 12.01: O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)CC2O
  CACTVS 3.370: O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
  OpenEye OEToolkits 1.7.6: C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)O)O
  CACTVS 3.370: O[C@H]1C[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C=CC(=O)NC2=O
  OpenEye OEToolkits 1.7.6: C1C(C(OC1N2C=CC(=O)NC2=O)COP(=O)(O)O)O
• Formula: C9 H13 N2 O8 P
• Name: 2'-DEOXYURIDINE 5'-MONOPHOSPHATE;
  DUMP
• ChEMBL: CHEMBL211312
• DrugBank: DB03800
• ZINC: ZINC000004228260
• PDB chain: 7n6s Chain E Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7n6s Crystal Structure of deoxyuridine 5'-triphosphate nucleotidohydrolase from Rickettsia prowazekii str. Madrid E in complex with 2'-deoxyuridine 5'-monophoephate (dUMP)
• Resolution: 1.75 Å
• Binding residue (original residue number in PDB): N81 T85 I86 D87 Y90 K95
• Binding residue (residue number reindexed from 1): N80 T84 I85 D86 Y89 K94
• Annotation score: 3

Enzymatic activity

• Enzyme Commision number: 3.6.1.23: dUTP diphosphatase.

Gene Ontology

Molecular Function

• GO:0000287 magnesium ion binding
• GO:0004170 dUTP diphosphatase activity
• GO:0016787 hydrolase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0006226 dUMP biosynthetic process
• GO:0009117 nucleotide metabolic process
• GO:0046081 dUTP catabolic process

External links

• PDB: RCSB:7n6s, PDBe:7n6s, PDBj:7n6s
• PDBsum: 7n6s
• UniProt: Q9ZDD2|DUT_RICPR Deoxyuridine 5'-triphosphate nucleotidohydrolase (Gene Name=dut)