Structure of PDB 6d14 Chain B Binding Site BS01

Receptor Information
>6d14 Chain B (length=605) Species: 7955 (Danio rerio) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TLHNIITDTENVQGSFSKHEFQAETKKLLDIVARSLYSEKEVFIRELISN
GSDALEKLRHRMITTAPMEIHLQTDSVKGTFTIQDTGVGMNKEDLVSNLG
TIARSGSKAFLDALSSSIIGQFGVGFYSAFMVADKVEVYSQSAEADAPGY
KWSSDGSGVFEVAEASGVRQGTKIVLHLKDDCKEFSSEDRVKEVVTKYSN
FVSFPIFLNGRRLNTLQALWMMEPKDISEWQHEEFYRYVAQAYDKPRYTL
HYRADAPLNIRSIFYVPEMKPSMFDVSRSVALYSRKILIQDILPKWLRFL
RGVVDSEDIPLNLSRELLQESALIRKLRDVLQQRVIRFLLDQSKKDPEKY
ARFFEDYGLFMREGIVTTGEQSVKEDIAKLLRFESSALPAGQQTSLMEYS
SRMKAGTRNIYYLCAPNRHLAEHSPYFEAMKQKDMEVLFCFEQFDELTLL
HLREFDRKKLISAETDIVVDHYKEEKFQDSKPASERLSSEQAEDLLAWMR
NALVQRVTNIKVTPRLDTHPAMITVLEMGAARHFLRTILQPTLEINTGHD
LIKKLHALKDSNPELAQLLLEQIYDNAMIAAGLNEDPRPMISRLNQLLTR
ALEKH
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 chain6d14 Chain B 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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PDB6d14 Calcium binding to a remote site can replace magnesium as cofactor for mitochondrial Hsp90 (TRAP1) ATPase activity.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		E130 N134 A138 D173 M178 N186 S193 G194 S195 F216 G217 V218 G219 F220 T266 R417
Binding residue
(residue number reindexed from 1)		E46 N50 A54 D85 M90 N98 S105 G106 S107 F122 G123 V124 G125 F126 T172 R315
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:6d14, PDBe:6d14, PDBj:6d14
PDBsum6d14
PubMed29991590
UniProtA8WFV1

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