Structure of PDB 2o1v Chain A Binding Site BS01

Receptor Information
>2o1v Chain A (length=578) Species: 9615 (Canis lupus familiaris) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MMKLIINSLYKNKEIFLRELISNASDALDKIRLISLTDENALAGNEELTV
KIKCDKEKNLLHVTDTGVGMTREELVKNLGTVGFYSAFLVADKVIVTSKH
NNDTQHIWESDSNEFSVIADPRGNTLGRGTTITLVLKEEASDYLELDTIK
NLVKKYSQFINFPIYVWSSKVWDWELMNDIKPIWQRPSKEVEDDEYKAFY
KSFSKESDDPMAYIHFTAEGEVTFKSILFVPTSAPRYIKLYVRRVFITDD
FHDMMPKYLNFVKGVVDSDDLPLNVSRETLQQHKLLKVIRKKLVRKTLDM
IKKIADEKYNDTFWKEFGTNIKLGVIEDHSNRTRLAKLLRFQSSHHPSDI
TSLDQYVERMKEKQDKIYFMAGSSRKEAESSPFVERLLKKGYEVIYLTEP
VDEYCIQALPEFDGKRFQNVAKEGVKFDESEKTKESREAIEKEFEPLLNW
MKDKALKDKIEKAVVSQRLTESPCALVASQYGWSGNMERIMKAQAYQTGK
DISTNYYASQKKTFEINPRHPLIKDMLRRVKEDEDDKTVSDLAVVLFETA
TLRSGYLLPDTKAYGDRIERMLRLSLNI
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 chain2o1v Chain A Residue 301 [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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PDB2o1v Structures of GRP94-Nucleotide Complexes Reveal Mechanistic Differences between the hsp90 Chaperones.
Resolution2.45 Å
Binding residue
(original residue number in PDB)		N107 A111 D149 M154 N162 G198 F199
Binding residue
(residue number reindexed from 1)		N23 A27 D65 M70 N78 G83 F84
Annotation score5
Binding affinityMOAD: Kd~5uM
PDBbind-CN: -logKd/Ki=5.30,Kd=5uM
BindingDB: IC50=11447nM,EC50=21000nM
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:2o1v, PDBe:2o1v, PDBj:2o1v
PDBsum2o1v
PubMed17936703
UniProtP41148|ENPL_CANLF Endoplasmin (Gene Name=HSP90B1)

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