Structure of PDB 3n0y Chain B Binding Site BS01

Receptor Information
>3n0y Chain B (length=176) Species: 632 (Yersinia pestis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HFVGKYEVELKFRVMDLTTLHEQLVAQKATAFTLNNHEKDIYLDANGQDL
AKQQISMVLREMNPSGIRLWIVKGPGAERCEASNIEDVSKVQSMLATLGY
HPAFTIEKQRSIYFVGKFHITVDHLTGLGDFAEIAIMTDDATELDKLKAE
CRDFANTFGLQVDQQEPRSYRQLLGF
Ligand information
Ligand IDAPC
InChIInChI=1S/C11H18N5O12P3/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(27-11)1-26-29(19,20)4-30(21,22)28-31(23,24)25/h2-3,5,7-8,11,17-18H,1,4H2,(H,19,20)(H,21,22)(H2,12,13,14)(H2,23,24,25)/t5-,7-,8-,11-/m1/s1
InChIKeyCAWZRIXWFRFUQB-IOSLPCCCSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(C[P@](=O)(O)OP(=O)(O)O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)C[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(CP(=O)(O)OP(=O)(O)O)O)O)O)N
ACDLabs 10.04O=P(O)(O)OP(=O)(O)CP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)C[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
FormulaC11 H18 N5 O12 P3
NameDIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER;
ALPHA,BETA-METHYLENEADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL132722
DrugBankDB02596
ZINCZINC000008295117
PDB chain3n0y Chain B Residue 181 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3n0y Active-Site Structure of Class IV Adenylyl Cyclase and Transphyletic Mechanism.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		F5 E10 E12 R63 L72 K76 K111 R113 E136 M140 S172 Y173
Binding residue
(residue number reindexed from 1)		F2 E7 E9 R60 L69 K73 K108 R110 E133 M137 S169 Y170
Annotation score3
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

View graph for
Molecular Function
External links
PDB RCSB:3n0y, PDBe:3n0y, PDBj:3n0y
PDBsum3n0y
PubMed21094652
UniProtA0A2U2H3Y1

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