Structure of PDB 1u0z Chain B Binding Site BS01

Receptor Information

>1u0z Chain B (length=226) Species: 9615 (Canis lupus familiaris)

GSHMLREKSEKFAFQAEVNRMMKLIINSLYKNKEIFLRELISNASDALDK
IRLISLTDENALAGNEELTVKIKCDKEKNLLHVTDTGVGMTREELVKNLG
TIAKSGTSEFLNKMTEAQTSELIGQFGVGFYSAFLVADKVIVTSKHNNDT
QHIWESDSNEFSVIADPRGNTLGRGTTITLVLKEEASDYLELDTIKNLVK
KYSQFINFPIYVWSSKTTVWDWELMN

Ligand information

• Ligand ID: RDC
• InChI: InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3-/t9-,14-,15-/m1/s1
• InChIKey: WYZWZEOGROVVHK-GTMNPGAYSA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: CC1CC2C(O2)C=CC=CC(=O)Cc3c(c(cc(c3Cl)O)O)C(=O)O1
  OpenEye OEToolkits 1.5.0: C[C@@H]1C[C@@H]2[C@H](O2)\C=C/C=C/C(=O)Cc3c(c(cc(c3Cl)O)O)C(=O)O1
  CACTVS 3.341: C[C@@H]1C[C@H]2O[C@@H]2\C=C/C=C/C(=O)Cc3c(Cl)c(O)cc(O)c3C(=O)O1
  ACDLabs 10.04: O=C2C=CC=CC3OC3CC(OC(=O)c1c(O)cc(O)c(Cl)c1C2)C
  CACTVS 3.341: C[CH]1C[CH]2O[CH]2C=CC=CC(=O)Cc3c(Cl)c(O)cc(O)c3C(=O)O1
• Formula: C18 H17 Cl O6
• Name: RADICICOL;
  MONORDEN
• ChEMBL: CHEMBL414883
• DrugBank: DB03758
• ZINC: ZINC000013521629
• PDB chain: 1u0z Chain B Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1u0z N-Domain Of Grp94 Lacking The Charged Domain In Complex With Radicicol
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): N107 D110 K114 D149 M154 F199 I247
• Binding residue (residue number reindexed from 1): N43 D46 K50 D85 M90 F130 I178
• Annotation score: 1

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

External links

• PDB: RCSB:1u0z, PDBe:1u0z, PDBj:1u0z
• PDBsum: 1u0z
• UniProt: P41148|ENPL_CANLF Endoplasmin (Gene Name=HSP90B1)