Structure of PDB 1a82 Chain A Binding Site BS03
Receptor Information
>1a82 Chain A (length=224) Species:
562
(Escherichia coli) [
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SKRYFVTGTDTEVGKTVASCALLQAAKAAGYRTAGYKPVASGSEKTPEGL
RNSDALALQRNSSLQLDYATVNPYTFAEPTSPHIISAQEGRPIESLVMSA
GLRALEQQADWVLVEGAGGWFTPLSDTFTFADWVTQEQLPVILVVGVKLG
CINHAMLTAQVIQHAGLTLAGWVANDVTPPGKRHAEYMTTLTRMIPAPLL
GEIPWLAENPENAATGKYINLALL
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
1a82 Chain A Residue 802 [
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Receptor-Ligand Complex Structure
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PDB
1a82
Snapshot of a phosphorylated substrate intermediate by kinetic crystallography.
Resolution
1.8 Å
Binding residue
(original residue number in PDB)
T11 E12 G14 K15 T16 V17 E115 G118 N175 D176 W205 L206 E211
Binding residue
(residue number reindexed from 1)
T11 E12 G14 K15 T16 V17 E115 G118 N175 D176 W205 L206 E211
Annotation score
5
Enzymatic activity
Catalytic site (original residue number in PDB)
T11 E12 K15 T16 K37 S41 D54 E115
Catalytic site (residue number reindexed from 1)
T11 E12 K15 T16 K37 S41 D54 E115
Enzyme Commision number
6.3.3.3
: dethiobiotin synthase.
Gene Ontology
Molecular Function
GO:0000287
magnesium ion binding
GO:0004141
dethiobiotin synthase activity
GO:0005524
ATP binding
GO:0016874
ligase activity
GO:0042803
protein homodimerization activity
GO:0046872
metal ion binding
Biological Process
GO:0009102
biotin biosynthetic process
Cellular Component
GO:0005737
cytoplasm
GO:0005829
cytosol
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Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:1a82
,
PDBe:1a82
,
PDBj:1a82
PDBsum
1a82
PubMed
9576910
UniProt
P13000
|BIOD1_ECOLI ATP-dependent dethiobiotin synthetase BioD 1 (Gene Name=bioD1)
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