Structure of PDB 5bu2 Chain C Binding Site BS02

Receptor Information

>5bu2 Chain C (length=290) Species: 933093 (Legionella pneumophila subsp. pneumophila ATCC 43290)

DYLLSANGSKAIDFVWSNFLKHPYNPKLKQPDANVKAAWEKHADWEHWSN
MGQDWSLNTPSGLVPRPNHGIAHTLRVAQLVPVIAEFLKAYSGDPKFQKL
TQKEIQKAQYMMLFSVIGRENDMSWTDANHYQQAFKEAYNGQYSKHIYAT
FKENAQKGFLNHVVTNKSSLIPSLFSDESELQYWAEALDTISSASGILMA
LAHDLDLMRCYDKGKFNSLKMKDLVARLGGNEDAAKKLADYAHDLIVATG
DRCMGYGVTQDYNYSLFGKCSLDPNECLKQLQSIPKPETT

Ligand information

• Ligand ID: ADP
• InChI: InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
• InChIKey: XTWYTFMLZFPYCI-KQYNXXCUSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
  CACTVS 3.341: Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
  ACDLabs 10.04: O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
  CACTVS 3.341: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
  OpenEye OEToolkits 1.5.0: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
• Formula: C10 H15 N5 O10 P2
• Name: ADENOSINE-5'-DIPHOSPHATE
• ChEMBL: CHEMBL14830
• DrugBank: DB16833
• ZINC: ZINC000012360703
• PDB chain: 5bu2 Chain C Residue 701

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5bu2 Structure of the Legionella Effector, lpg1496, Suggests a Role in Nucleotide Metabolism.
• Resolution: 2.11 Å
• Binding residue (original residue number in PDB): H366 H370 S412 V413 G415 R416 Y445 F448 A452 H504 Y512
• Binding residue (residue number reindexed from 1): H69 H73 S115 V116 G118 R119 Y148 F151 A155 H203 Y211
• Annotation score: 4

External links

• PDB: RCSB:5bu2, PDBe:5bu2, PDBj:5bu2
• PDBsum: 5bu2
• PubMed: 26294765