Structure of PDB 1bcp Chain C Binding Site BS01
Receptor Information
>1bcp Chain C (length=196) Species:
520
(Bordetella pertussis) [
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GIVIPPKALFTQQGGAYGRCPNGTRALTVAELRGNAELQTYLRQITPGWS
IYGLYDGTYLGQAYGGIIKDAPPGAGFIYRETFCITTIYKTGQPAADHYY
SKVTATRLLASTNSRLCAVFVRDGQSVIGACASPYEGRYRDMYDALRRLL
YMIYMSGLAVRVHVSKEEQYYDYEDATFQTYALTGISLCNPAASIC
Ligand information
Ligand ID
ATP
InChI
InChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKey
ZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04
O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
Formula
C10 H16 N5 O13 P3
Name
ADENOSINE-5'-TRIPHOSPHATE
ChEMBL
CHEMBL14249
DrugBank
DB00171
ZINC
ZINC000004261765
PDB chain
1bcp Chain E Residue 111 [
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Receptor-Ligand Complex Structure
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PDB
1bcp
Crystal structure of the pertussis toxin-ATP complex: a molecular sensor.
Resolution
2.7 Å
Binding residue
(original residue number in PDB)
R150 R151
Binding residue
(residue number reindexed from 1)
R147 R148
Annotation score
4
Enzymatic activity
Enzyme Commision number
2.4.2.-
Gene Ontology
Molecular Function
GO:0090729
toxin activity
Biological Process
GO:0035821
modulation of process of another organism
Cellular Component
GO:0005576
extracellular region
GO:0016020
membrane
GO:0020002
host cell plasma membrane
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Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:1bcp
,
PDBe:1bcp
,
PDBj:1bcp
PDBsum
1bcp
PubMed
8637000
UniProt
P04979
|TOX3_BORPE Pertussis toxin subunit 3 (Gene Name=ptxC)
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