Structure of PDB 5esx Chain B Binding Site BS01

Receptor Information

>5esx Chain B (length=186) Species: 933093 (Legionella pneumophila subsp. pneumophila ATCC 43290)

HMTIPDKIKAVYEKSTCLYTSNEVEAALDRMAIKIHETLQDKNPVIICVM
VGGLVPLGNLLHRLDFPLEVDYVHATRYRGDLTGGDILWKVRPSSNLAGR
TVLVVDDILDGGITLAAIINEIKAMGAAEVYSAVLVDKYRKRVPNGLQKA
DFVGLQVEDHYIFGYGMDYHEYLRNAPGIFIVHPDH

Ligand information

• Ligand ID: 5GP
• InChI: InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
• InChIKey: RQFCJASXJCIDSX-UUOKFMHZSA-N
• SMILES:
  CACTVS 3.341: NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
  CACTVS 3.341: NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
  ACDLabs 10.04: O=C1c2ncn(c2N=C(N)N1)C3OC(C(O)C3O)COP(=O)(O)O
  OpenEye OEToolkits 1.5.0: c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)N=C(NC2=O)N
  OpenEye OEToolkits 1.5.0: c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=C(NC2=O)N
• Formula: C10 H14 N5 O8 P
• Name: GUANOSINE-5'-MONOPHOSPHATE
• ChEMBL: CHEMBL283807
• DrugBank: DB01972
• ZINC: ZINC000002159505
• PDB chain: 5esx Chain B Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5esx Crystal structures of Apo and GMP bound hypoxanthine-guanine phosphoribosyltransferase from Legionella pneumophila and the implications in gouty arthritis
• Resolution: 2.71 Å
• Binding residue (original residue number in PDB): R76 D106 I107 D109 G110 G111 T113 K137 I161 D167
• Binding residue (residue number reindexed from 1): R77 D107 I108 D110 G111 G112 T114 K138 I162 D168
• Annotation score: 4

External links

• PDB: RCSB:5esx, PDBe:5esx, PDBj:5esx
• PDBsum: 5esx
• PubMed: 26968365