Structure of PDB 7exp Chain A Binding Site BS01

Receptor Information
>7exp Chain A (length=574) Species: 7955 (Danio rerio) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLHNIITDTENVQGSFSKHEFQAETKKLLDIVARSLYSEKEVFIRELISN
GSDALEKLRHRMITAGGDAPMEIHLQTDSVKGTFTIQDTGVGMNKEDLVS
NLGTIARSGSKAFLDALQNQAEASSSIIGQFGVGFYSAFMVADKVEVYSQ
SAEAAPGYKWSSDGSGVFEVAEASGVRQGTKIVLHLKDDCKEFSSEDRVK
EVVTKYSNFVSFPIFLNGRRLNTLQALWMMEPKDISEWQHEEFYRYVAQA
YDKPRYTLHYRADAPLNIRSIFYVPEMKPSVALYSRKILIQTKATDILPK
WLRFLRGVVDSEDIPLNLSRELLQESALIRKLRDVLQQRVIRFLLDQSKK
DPEKYARFFEDYGLFMREGIVTTGEQSVKEDIAKLLRFESSALPAGQQTS
LMEYSSRMGTRNIYYLCAPNRHLAEHSPYFEAMEVLFCFEQFDELTLLHL
REFDRKKLISAELSSEQAEDLLAWMRNALVRVTNIKVTDTHPAMITVLEM
GAARHFLRQPTLEINTGHDLIKKLHALKDSNPELAQLLLEQIYDNAMIAA
GLNEDPRPMISRLNQLLTRALEKH
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain7exp 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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PDB7exp Mitoquinone Inactivates Mitochondrial Chaperone TRAP1 by Blocking the Client Binding Site.
Resolution2.297 Å
Binding residue
(original residue number in PDB)		N134 A138 D173 M178 N186 S193 G194 S195 G214 Q215 F216 G217 V218 G219 F220 R417
Binding residue
(residue number reindexed from 1)		N50 A54 D88 M93 N101 S108 G109 S110 G129 Q130 F131 G132 V133 G134 F135 R320
Annotation score3
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0051082 unfolded protein binding
GO:0140662 ATP-dependent protein folding chaperone
Biological Process
GO:0006457 protein folding

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:7exp, PDBe:7exp, PDBj:7exp
PDBsum7exp
PubMed34758612
UniProtA0A2R8RKV0

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