Structure of PDB 3n0z Chain B Binding Site BS01

Receptor Information

>3n0z Chain B (length=176) Species: 632 (Yersinia pestis)

HFVGKYEVELKFRVMDLTTLHEQLVAQKATAFTLNNHEKDIYLDANGQDL
AKQQISMVLREMNPSGIRLWIVKGPGAERCEASNIEDVSKVQSMLATLGY
HPAFTIEKQRSIYFVGKFHITVDHLTGLGDFAEIAIMTDDATELDKLKAE
CRDFANTFGLQVDQQEPRSYRQLLGF

Ligand information

• Ligand ID: 3AT
• InChI: InChI=1S/C10H16N5O12P3/c11-8-7-9(13-3-12-8)15(4-14-7)10-6(16)1-5(25-10)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-6,10,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,10+/m0/s1
• InChIKey: NLIHPCYXRYQPSD-BAJZRUMYSA-N
• SMILES:
  CACTVS 3.385: Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C[CH]3O
  ACDLabs 10.04: O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3
  OpenEye OEToolkits 1.7.5: c1nc(c2c(n1)n(cn2)[C@H]3[C@@H](C[C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)N
  CACTVS 3.385: Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C[C@H]3O
  OpenEye OEToolkits 1.7.5: c1nc(c2c(n1)n(cn2)C3C(CC(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N
• Formula: C10 H16 N5 O12 P3
• Name: 3'-DEOXYADENOSINE-5'-TRIPHOSPHATE;
  CORDYCEPIN TRIPHOSPHATE
• ChEMBL: CHEMBL480329
• DrugBank: DB01860
• ZINC: ZINC000013540909
• PDB chain: 3n0z Chain B Residue 181

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3n0z Active-Site Structure of Class IV Adenylyl Cyclase and Transphyletic Mechanism.
• Resolution: 1.7 Å
• Binding residue (original residue number in PDB): F5 E10 E12 K14 R63 L72 K76 K111 R113 E136 M140 S172 Y173
• Binding residue (residue number reindexed from 1): F2 E7 E9 K11 R60 L69 K73 K108 R110 E133 M137 S169 Y170
• Annotation score: 3

Enzymatic activity

• Enzyme Commision number: 4.6.1.1: adenylate cyclase.

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0016829 lyase activity
• GO:0046872 metal ion binding

External links

• PDB: RCSB:3n0z, PDBe:3n0z, PDBj:3n0z
• PDBsum: 3n0z
• PubMed: 21094652
• UniProt: A0A2U2H3Y1