Structure of PDB 2q83 Chain B Binding Site BS01

Receptor Information
>2q83 Chain B (length=332) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LSAEDAKKLTELAENVLQGWDVQAEKIDVIMALVWKVHTDSGAVCLKRIH
RPEKKALFSIFAQDYLAKKGMNVPGILPNKKGSLYSKHGSFLFVVYDWIE
GRPFELTVKQDLEFIMKGLADFHTASVGYQPPNGVPIFTKLGRWPNHYTK
RCKQMETWKLMAEAEKEDPFSQLYLQEIDGFIEDGLRIKDRLLQSTYVPW
TEQLKKSPNLCHQDYGTGNTLLGENEQIWVIDLDTVSFDLPIRDLRKMII
PLLDTTGVWDDETFNVMLNAYESRAPLTEEQKQVMFIDMLFPYELYDVIR
EKYVRKSALPKEELESAFEYERIKANALRQLI
Ligand information
Ligand IDADN
InChIInChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
InChIKeyOIRDTQYFTABQOQ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
ACDLabs 10.04n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)N
FormulaC10 H13 N5 O4
NameADENOSINE
ChEMBLCHEMBL477
DrugBankDB00640
ZINCZINC000002169830
PDB chain2q83 Chain B Residue 2 [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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PDB2q83 Genomics, evolution, and crystal structure of a new family of bacterial spore kinases.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		I51 C70 W123 I124 I256
Binding residue
(residue number reindexed from 1)		I30 C45 W98 I99 I231
Annotation score4
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Biological Process
GO:0030435 sporulation resulting in formation of a cellular spore
Cellular Component
GO:0042601 endospore-forming forespore

View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2q83, PDBe:2q83, PDBj:2q83
PDBsum2q83
PubMed20077512
UniProtO34656|COTI_BACSU Spore coat protein I (Gene Name=cotI)

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