Structure of PDB 1atr Chain A Binding Site BS02
Receptor Information
>1atr Chain A (length=383) Species:
9913
(Bos taurus) [
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SKGPAVGIDLGTTYSCVGVFQHGKVEIIANDQGNRTTPSYVAFTDTERLI
GDAAKNQVAMNPTNTVFDAKRLIGRRFDDAVVQSDMKHWPFMVVNDAGRP
KVQVEYKGETKSFYPEEVSSMVLTKMKEIAEAYLGKTVTNAVVTVPAYFN
DSQRQATKDAGTIAGLNVLRIINEPTAAAIAYGLDKKVGAERNVLIFDLG
GGVFDVSILTIEDGIFEVKSTAGDTHLGGEDFDNRMVNHFIAEFKRKHKK
DISENKRAVRRLRTACERAKRTLSSSTQASIEIDSLYEGIDFYTSITRAR
FEELNADLFRGTLDPVEKALRDAKLDKSQIHDIVLVGGSTRIPKIQKLLQ
DFFNGKELNKSINPDEAVAYGAAVQAAILSGDK
Ligand information
Ligand ID
ADP
InChI
InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKey
XTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
Software
SMILES
OpenEye OEToolkits 1.5.0
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=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)[CH](O)[CH]3O
ACDLabs 10.04
O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0
c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
Formula
C10 H15 N5 O10 P2
Name
ADENOSINE-5'-DIPHOSPHATE
ChEMBL
CHEMBL14830
DrugBank
DB16833
ZINC
ZINC000012360703
PDB chain
1atr Chain A Residue 486 [
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Receptor-Ligand Complex Structure
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PDB
1atr
Threonine 204 of the chaperone protein Hsc70 influences the structure of the active site, but is not essential for ATP hydrolysis.
Resolution
2.34 Å
Binding residue
(original residue number in PDB)
G12 T14 Y15 G201 G202 E268 K271 R272 S275 G339
Binding residue
(residue number reindexed from 1)
G11 T13 Y14 G200 G201 E267 K270 R271 S274 G338
Annotation score
5
Binding affinity
PDBbind-CN
: -logKd/Ki=6.96,Kd=110nM
Enzymatic activity
Catalytic site (original residue number in PDB)
D10 K71 E175 D199
Catalytic site (residue number reindexed from 1)
D9 K70 E174 D198
Enzyme Commision number
3.6.4.10
: non-chaperonin molecular chaperone ATPase.
Gene Ontology
Molecular Function
GO:0005524
ATP binding
GO:0140662
ATP-dependent protein folding chaperone
View graph for
Molecular Function
External links
PDB
RCSB:1atr
,
PDBe:1atr
,
PDBj:1atr
PDBsum
1atr
PubMed
8226982
UniProt
P19120
|HSP7C_BOVIN Heat shock cognate 71 kDa protein (Gene Name=HSPA8)
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