Structure of PDB 2o1u Chain A Binding Site BS02

Receptor Information
>2o1u 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 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 chain2o1u Chain A Residue 755 [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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PDB2o1u Structures of GRP94-Nucleotide Complexes Reveal Mechanistic Differences between the hsp90 Chaperones.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		N107 M154 N162 G198 F199
Binding residue
(residue number reindexed from 1)		N23 M70 N78 G83 F84
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:2o1u, PDBe:2o1u, PDBj:2o1u
PDBsum2o1u
PubMed17936703
UniProtP41148|ENPL_CANLF Endoplasmin (Gene Name=HSP90B1)

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