Structure of PDB 4iyn Chain A Binding Site BS01

Receptor Information
>4iyn Chain A (length=596) Species: 7955 (Danio rerio) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLHNIITDTENVQGSFSKHEFQAETKKLLDIVARSLYSEKEVFIRELISN
GSDALEKLRHRMITAGGDTAPMEIHLQTDSVKGTFTIQDTGVGMNKEDLV
SNLGTIARSGSKAFLDALQNQAEASSSIIGQFGVGFYSAFMVADKVEVYS
QSAEADAPGYKWSSDGSGVFEVAEASGVRQGTKIVLHLKDDCKEFSSEDR
VKEVVTKYSNFVSFPIFLNGRRLNTLQALWMMEPKDISEWQHEEFYRYVA
QAYDKPRYTLHYRADAPLNIRSIFYVPEMKPSMGSSVALYSRKILIQTKA
TDILPKWLRFLRGVVDSEDIPLNLSRELLQESALIRKLRDVLQQRVIRFL
LDQSKKDPEKYARFFEDYGLFMREGIVTTGEQSVKEDIAKLLRFESSALP
AGQQTSLMEYSSRMKAGTRNIYYLCAPNRHLAEHSPYFEAMKQKDMEVLF
CFEQFDELTLLHLREFDRKKLISAETRLSSEQAEDLLAWMRNALVQRVTN
IKVTPRLDTHPAMITVLEMGAARHFLRTQQLQPTLEINTGHDLIKKLHAL
KDSNPELAQLLLEQIYDNAMIAAGLNEDPRPMISRLNQLLTRALEK
Ligand information
Ligand IDADP
InChIInChI=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
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(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 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain4iyn Chain A Residue 802 [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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PDB4iyn Structural asymmetry in the closed state of mitochondrial Hsp90 (TRAP1) supports a two-step ATP hydrolysis mechanism.
Resolution2.312 Å
Binding residue
(original residue number in PDB)		N134 M178 N186 S193 G194 S195 G214 G217 V218 G219 F220 T266
Binding residue
(residue number reindexed from 1)		N50 M94 N102 S109 G110 S111 G130 G133 V134 G135 F136 T182
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:0046872 metal ion 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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:4iyn, PDBe:4iyn, PDBj:4iyn
PDBsum4iyn
PubMed24462206
UniProtA8WFV1

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