Structure of PDB 1bup Chain A Binding Site BS02
Receptor Information
>1bup Chain A (length=378) Species:
9913
(Bos taurus) [
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GPAVGIDLGSTYSCVGVFQHGKVEIIANDQGNRTTPSYVAFTDTERLIGD
AAKNQVAMNPTNTVFDAKRLIGRRFDDAVVQSDMKHWPFMVVNDAGRPKV
QVEYKGETKSFYPEEVSSMVLTKMKEIAEAYLGKTVTNAVVTVPAYFNDS
QRQATKDAGTIAGLNVLRIINEPTAAAIAYGLDKKVGAERNVLIFDLGGG
TFDVSILTIEDGIFEVKSTAGDTHLGGEDFDNRMVNHFIAEFKRKHKKDI
SENKRAVRRLRTACERAKRTLSSSTQASIEIDSLYEGIDFYTSITRARFE
ELNADLFRGTLDPVEKALRDAKLDKSQIHDIVLVGGSTRIPKIQKLLQDF
FNGKELNKSINPDEAVAYGAAVQAAILS
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
1bup Chain A Residue 486 [
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Receptor-Ligand Complex Structure
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PDB
1bup
The hydroxyl of threonine 13 of the bovine 70-kDa heat shock cognate protein is essential for transducing the ATP-induced conformational change.
Resolution
1.7 Å
Binding residue
(original residue number in PDB)
G12 T14 Y15 G201 G202 G230 E268 K271 R272 S275 G339
Binding residue
(residue number reindexed from 1)
G9 T11 Y12 G198 G199 G227 E265 K268 R269 S272 G336
Annotation score
5
Enzymatic activity
Catalytic site (original residue number in PDB)
D10 K71 E175 D199
Catalytic site (residue number reindexed from 1)
D7 K68 E172 D196
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:1bup
,
PDBe:1bup
,
PDBj:1bup
PDBsum
1bup
PubMed
9799500
UniProt
P19120
|HSP7C_BOVIN Heat shock cognate 71 kDa protein (Gene Name=HSPA8)
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