Structure of PDB 1ank Chain A Binding Site BS01
Receptor Information
>1ank Chain A (length=214) Species:
562
(Escherichia coli) [
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MRIILLGAPGAGKGTQAQFIMEKYGIPQISTGDMLRAAVKSGSELGKQAK
DIMDAGKLVTDELVIALVKERIAQEDCRNGFLLDGFPRTIPQADAMKEAG
INVDYVLEFDVPDELIVDRIVGRRVHAPSGRVYHVKFNPPKVEGKDDVTG
EELTTRKDDQEETVRKRLVEYHQMTAPLIGYYSKEAEAGNTKYAKVDGTK
PVAEVRADLEKILG
Ligand information
Ligand ID
AMP
InChI
InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKey
UDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
Software
SMILES
CACTVS 3.370
Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01
O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
Formula
C10 H14 N5 O7 P
Name
ADENOSINE MONOPHOSPHATE
ChEMBL
CHEMBL752
DrugBank
DB00131
ZINC
ZINC000003860156
PDB chain
1ank Chain A Residue 215 [
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Receptor-Ligand Complex Structure
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PDB
1ank
The closed conformation of a highly flexible protein: the structure of E. coli adenylate kinase with bound AMP and AMPPNP.
Resolution
2.0 Å
Binding residue
(original residue number in PDB)
T31 L35 R36 K57 L58 V59 V64 R88 Q92 R156
Binding residue
(residue number reindexed from 1)
T31 L35 R36 K57 L58 V59 V64 R88 Q92 R156
Annotation score
5
Enzymatic activity
Catalytic site (original residue number in PDB)
K13 R88 R123 R156 R167
Catalytic site (residue number reindexed from 1)
K13 R88 R123 R156 R167
Enzyme Commision number
2.7.4.3
: adenylate kinase.
Gene Ontology
Molecular Function
GO:0000287
magnesium ion binding
GO:0004017
adenylate kinase activity
GO:0004550
nucleoside diphosphate kinase activity
GO:0005515
protein binding
GO:0005524
ATP binding
GO:0016208
AMP binding
GO:0016301
kinase activity
GO:0016776
phosphotransferase activity, phosphate group as acceptor
GO:0019205
nucleobase-containing compound kinase activity
GO:0050145
nucleoside monophosphate kinase activity
Biological Process
GO:0006139
nucleobase-containing compound metabolic process
GO:0006172
ADP biosynthetic process
GO:0009123
nucleoside monophosphate metabolic process
GO:0009132
nucleoside diphosphate metabolic process
GO:0009165
nucleotide biosynthetic process
GO:0015951
purine ribonucleotide interconversion
GO:0016310
phosphorylation
GO:0044209
AMP salvage
GO:0046940
nucleoside monophosphate phosphorylation
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:1ank
,
PDBe:1ank
,
PDBj:1ank
PDBsum
1ank
PubMed
7937733
UniProt
P69441
|KAD_ECOLI Adenylate kinase (Gene Name=adk)
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