Structure of PDB 3md7 Chain A Binding Site BS03

Receptor Information

>3md7 Chain A (length=270) Species: 359391 (Brucella abortus 2308)

SPRNCLRFTLLGCGSSPGVPRINGDWGKCDPKNPKNRRRRASLLVERYDA
EGNNTVVVIDTGPDFRMQMIDSGVHMLDAAVYTHPHADHIHGIDDLRTYV
VDNGRLMDVYANRLTRNRLYDTFGYCFETPVGSSYPPILSMHDIAPETPF
SIEGAGGAIRFEPFSQVHGDIESLGFRIGSVVYCTDVSAFPEQSLQYIKD
ADVLIIGALQYRPHPSHFSLGEALEWIEKLSPKRAILTHMHVPLDYETVM
RETPHHVEPGYDGLRFEVAV

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: 3md7 Chain A Residue 303

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3md7 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: 1.27 Å
• Binding residue (original residue number in PDB): S18 P87 H88 A89 D90 H170 D188 H219 H241
• Binding residue (residue number reindexed from 1): S16 P85 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:3md7, PDBe:3md7, PDBj:3md7
• PDBsum: 3md7
• PubMed: 21904058
• UniProt: Q2YQ74