Structure of PDB 3py5 Chain A Binding Site BS03

Receptor Information

>3py5 Chain A (length=270) Species: 359391 (Brucella abortus 2308)

SPRNCLRFTLLGCGSSPGVPRINGDWGKCDPKNPKNRRRRASLLVERYDA
EGNNTVVVIDTGPDFRMQMIDSGVHMLDAAVYTHPHADHIHGIDDLRTYV
VDNGRLMDVYANRLTRNRLYDTFGYCFETPVGSSYPPILSMHDIAPETPF
SIEGAGGAIRFEPFSQVHGDIESLGFRIGSVVYCTDVSAFPEQSLQYIKD
ADVLIIGALQYRPHPSHFSLGEALEWIEKLSPKRAILTHMHVPLDYETVM
RETPHHVEPGYDGLRFEVAV

Ligand information

• Ligand ID: AMP
• InChI: InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
• InChIKey: UDMBCSSLTHHNCD-KQYNXXCUSA-N
• SMILES:
  CACTVS 3.370: Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
  CACTVS 3.370: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
  OpenEye OEToolkits 1.7.6: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
  ACDLabs 12.01: O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
  OpenEye OEToolkits 1.7.6: c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
• Formula: C10 H14 N5 O7 P
• Name: ADENOSINE MONOPHOSPHATE
• ChEMBL: CHEMBL752
• DrugBank: DB00131
• ZINC: ZINC000003860156
• PDB chain: 3py5 Chain A Residue 303

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3py5 BrabA.11339.a: anomalous diffraction and ligand binding guide towards the elucidation of the function of a `putative beta-lactamase-like protein from Brucella melitensis.
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): S18 H88 A89 D90 H170 D188 H219 H241
• Binding residue (residue number reindexed from 1): S16 H86 A87 D88 H168 D186 H217 H239
• Annotation score: 4

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0046872 metal ion binding

External links

• PDB: RCSB:3py5, PDBe:3py5, PDBj:3py5
• PDBsum: 3py5
• PubMed: 21904058
• UniProt: Q2YQ74