Structure of PDB 5tvu Chain A Binding Site BS01

Receptor Information
>5tvu Chain A (length=588) Species: 7955 (Danio rerio) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLHNIITDTENVQGSFSKHEFQAETKKLLDIVARSLYSEKEVFIRELISN
GSDALEKLRHRMITAGGAPMEIHLQTDSVKGTFTIQDTGVGMNKEDLVSN
LGTIARSGSKAFLDALQNQAEASSSIIGQFGVGFYSAFMVADKVEVYSQS
AEAPGYKWSSDGSGVFEVAEASGVRQGTKIVLHLKDDCKEFSSEDRVKEV
VTKYSNFVSFPIFLNGRRLNTLQALWMMEPKDISEWQHEEFYRYVAQAYD
KPRYTLHYRADAPLNIRSIFYVPEMKPSMFDSSVALYSRKILIQTKATDI
LPKWLRFLRGVVDSEDIPLNLSRELLQESALIRKLRDVLQQRVIRFLLDQ
SKKDPEKYARFFEDYGLFMREGIVTTGEQSVKEDIAKLLRFESSALPAGQ
QTSLMEYSSRMKAGTRNIYYLCAPNRHLAEHSPYFEAMKQKDMEVLFCFE
QFDELTLLHLREFDRKKLISAERLSSEQAEDLLAWMRNALVQRVTNIKVT
PRLDTHPAMITVLEMGAARHFLRLQPTLEINTGHDLIKKLHALKDSNPEL
AQLLLEQIYDNAMIAAGLNEDPRPMISRLNQLLTRALE
Ligand information
Ligand IDATP
InChIInChI=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
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(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 3.341Nc1ncnc2n(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
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain5tvu Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB5tvu Symmetry broken and rebroken during the ATP hydrolysis cycle of the mitochondrial Hsp90 TRAP1.
Resolution3.5 Å
Binding residue
(original residue number in PDB)		N134 A138 M178 N186 S193 G194 S195 G214 Q215 F216 G217 V218 G219 F220 T266 R417
Binding residue
(residue number reindexed from 1)		N50 A54 M92 N100 S107 G108 S109 G128 Q129 F130 G131 V132 G133 F134 T178 R323
Annotation score5
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000287 magnesium ion binding
GO:0005509 calcium ion binding
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0019901 protein kinase binding
GO:0042802 identical protein binding
GO:0051082 unfolded protein binding
GO:0140662 ATP-dependent protein folding chaperone
Biological Process
GO:0006457 protein folding
Cellular Component
GO:0005739 mitochondrion
GO:0005743 mitochondrial inner membrane

View graph for
Molecular Function
View graph for
Biological Process
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Cellular Component
External links
PDB RCSB:5tvu, PDBe:5tvu, PDBj:5tvu
PDBsum5tvu
PubMed28742020
UniProtF1Q9X9

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