Structure of PDB 2esa Chain A Binding Site BS01

Receptor Information
>2esa Chain A (length=220) Species: 9615 (Canis lupus familiaris) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EKFAFQAEVNRMMKLIINSLYKNKEIFLRELISNASDALDKIRLISLTDE
NALAGNEELTVKIKCDKEKNLLHVTDTGVGMTREELVKNLGTAAGTSEFL
NKMTEASTSELIGQFGVGFYSAFLVADKVIVTSKHNNDTQHIWESDSNEF
SVIADPRGNTLGRGTTITLVLKEEASDYLELDTIKNLVKKYSQFINFPIY
VWSSKTGGGGKTVWDWELMN
Ligand information
Ligand IDGDM
InChIInChI=1S/C29H40N2O9/c1-15-11-19-25(34)20(14-21(32)27(19)39-7)31-28(35)16(2)9-8-10-22(37-5)26(40-29(30)36)18(4)13-17(3)24(33)23(12-15)38-6/h8-10,13-15,17,22-24,26,33H,11-12H2,1-7H3,(H2,30,36)(H,31,35)/b10-8-,16-9+,18-13+/t15-,17+,22+,23+,24-,26+/m1/s1
InChIKeyQTQAWLPCGQOSGP-KSRBKZBZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)C)OC)OC(=O)N)C)C)O)OC
ACDLabs 10.04O=C1C(OC)=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
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)OC)\C)OC)OC(=O)N)/C)C)O)OC
CACTVS 3.341CO[C@H]1C[C@H](C)CC2=C(OC)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
CACTVS 3.341CO[CH]1C[CH](C)CC2=C(OC)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
FormulaC29 H40 N2 O9
NameGELDANAMYCIN
ChEMBLCHEMBL278315
DrugBankDB02424
ZINCZINC000100064834
PDB chain2esa Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2esa Crystal Structure of GRP94 with the specific mutation KS168-169AA; with bound Geldanamycin
Resolution1.9 Å
Binding residue
(original residue number in PDB)		N107 D110 A111 K114 D149 M154 N162 G196 V197 F199
Binding residue
(residue number reindexed from 1)		N34 D37 A38 K41 D76 M81 N89 G116 V117 F119
Annotation score1
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:2esa, PDBe:2esa, PDBj:2esa
PDBsum2esa
PubMed
UniProtP41148|ENPL_CANLF Endoplasmin (Gene Name=HSP90B1)

[Back to BioLiP]