Structure of PDB 1gn8 Chain A Binding Site BS01
Receptor Information
>1gn8 Chain A (length=159) Species:
562
(Escherichia coli) [
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MQKRAIYPGTFDPITNGHIDIVTRATQMFDHVILAIAASPSKKPMFTLEE
RVALAQQATAHLGNVEVVGFSDLMANFARNQHATVLIRGLRAVADFEYEM
QLAHMNRHLMPELESVFLMPSKEWSFISSSLVKEVARHQGDVTHFLPENV
HQALMAKLA
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
1gn8 Chain A Residue 700 [
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Receptor-Ligand Complex Structure
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PDB
1gn8
The Crystal Structures of Phosphopantetheine Adenylyltransferase with Bound Substrates Reveal the Enzyme'S Catalytic Mechanism
Resolution
1.83 Å
Binding residue
(original residue number in PDB)
G17 H18 I21 R88 G89 R91 P120 W124 I127 S128 S129 S130
Binding residue
(residue number reindexed from 1)
G17 H18 I21 R88 G89 R91 P120 W124 I127 S128 S129 S130
Annotation score
5
Enzymatic activity
Catalytic site (original residue number in PDB)
H18 K42 R91 S129
Catalytic site (residue number reindexed from 1)
H18 K42 R91 S129
Enzyme Commision number
2.7.7.3
: pantetheine-phosphate adenylyltransferase.
Gene Ontology
Molecular Function
GO:0003824
catalytic activity
GO:0004595
pantetheine-phosphate adenylyltransferase activity
GO:0005515
protein binding
GO:0005524
ATP binding
GO:0016779
nucleotidyltransferase activity
GO:0042802
identical protein binding
Biological Process
GO:0009058
biosynthetic process
GO:0015937
coenzyme A biosynthetic process
Cellular Component
GO:0005737
cytoplasm
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Molecular Function
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Cellular Component
External links
PDB
RCSB:1gn8
,
PDBe:1gn8
,
PDBj:1gn8
PDBsum
1gn8
PubMed
11812124
UniProt
P0A6I6
|COAD_ECOLI Phosphopantetheine adenylyltransferase (Gene Name=coaD)
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