Structure of PDB 1osf Chain A Binding Site BS01

Receptor Information
>1osf Chain A (length=215) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DQPMEEEEVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDK
IRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLG
TIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDE
QYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVK
KHSQFIGYPITLFVE
Ligand information
Ligand IDKOS
InChIInChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10+,21-16+/t18-,20+,25+,26+,28-,30+/m1/s1
InChIKeyKUFRQPKVAWMTJO-LMZWQJSESA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C1C(NCCN(C)C)=C2C(=O)C(=C1)NC(=O)C(=CC=CC(OC)C(OC(=O)N)C(=CC(C)C(O)C(OC)CC(C)C2)C)C
CACTVS 3.341CO[C@H]1C[C@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)\C(=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(=C\[C@H](C)[C@H]1O)C)C)C2=O
OpenEye OEToolkits 1.5.0CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCN(C)C)C)OC)OC(=O)N)C)C)O)OC
CACTVS 3.341CO[CH]1C[CH](C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)C(=CC=C[CH](OC)[CH](OC(N)=O)C(=C[CH](C)[CH]1O)C)C)C2=O
OpenEye OEToolkits 1.5.0C[C@H]1C[C@@H]([C@@H]([C@H](\C=C(\[C@@H]([C@H](\C=C/C=C(/C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCN(C)C)\C)OC)OC(=O)N)/C)C)O)OC
FormulaC32 H48 N4 O8
Name17-DESMETHOXY-17-N,N-DIMETHYLAMINOETHYLAMINO-GELDANAMYCIN;
17-DMAG
ChEMBLCHEMBL383824
DrugBankDB12442
ZINCZINC000100030312
PDB chain1osf Chain A Residue 280 [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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PDB1osf Crystal Structure and Molecular Modeling of 17-DMAG in Complex with Human Hsp90
Resolution1.75 Å
Binding residue
(original residue number in PDB)		N51 D54 A55 K58 D102 N106 L107 K112 G135 V136 F138
Binding residue
(residue number reindexed from 1)		N43 D46 A47 K50 D94 N98 L99 K104 G127 V128 F130
Annotation score1
Binding affinityBindingDB: IC50=919nM
Enzymatic activity
Enzyme Commision number 3.6.4.10: non-chaperonin molecular chaperone ATPase.
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

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1osf, PDBe:1osf, PDBj:1osf
PDBsum1osf
PubMed12725864
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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