5IN9

Crystal structure of Grp94 bound to methyl 3-chloro-2-(2-(1-((5-chlorofuran-2-yl)methyl)-1H-imidazol-2-yl)ethyl)-4,6-dihydroxybenzoate, an inhibitor based on the BnIm and Radamide scaffolds.

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, B	Endoplasmin	polymer	233	26187.6	2	UniProt (P41148) Pfam (PF13589) In PDB	Canis lupus familiaris (Dog)	94 kDa glucose-regulated protein,GRP-94,Heat shock protein 90 kDa beta member 1
2	A	TRIETHYLENE GLYCOL	non-polymer		150.2	1	Chemie (PGE)
3	A, B	GLYCEROL	non-polymer		92.1	13	Chemie (GOL)
4	A, B	methyl 3-chloro-2-(2-{1-[(5-chlorofuran-2-yl)methyl]-1H-imidazol-2-yl}ethyl)-4,6-dihydroxybenzoate	non-polymer		411.2	2	Chemie (6C0)
5		water	water		18.0	63	Chemie (HOH)

Sequence modifications

A, B: 69 - 337 (UniProt: P41148)

PDB	External Database	Details
Ser 68	-	expression tag
-	Glu 287	deletion
-	Thr 288	deletion
-	Val 289	deletion
-	Glu 290	deletion
-	Glu 291	deletion
-	Pro 292	deletion
-	Met 293	deletion
-	Glu 294	deletion
-	Glu 295	deletion
-	Glu 296	deletion
-	Glu 297	deletion
-	Ala 298	deletion
-	Ala 299	deletion
-	Lys 300	deletion
-	Glu 301	deletion
-	Glu 302	deletion
-	Lys 303	deletion
-	Glu 304	deletion
-	Asp 305	deletion
-	Ser 306	deletion
-	Asp 307	deletion
-	Asp 308	deletion
-	Glu 309	deletion
-	Ala 310	deletion
-	Ala 311	deletion
-	Val 312	deletion
-	Glu 313	deletion
-	Glu 314	deletion
-	Glu 315	deletion
-	Glu 316	deletion
-	Glu 317	deletion
-	Glu 318	deletion
-	Lys 319	deletion
-	Lys 320	deletion
-	Pro 321	deletion
-	Lys 322	deletion
-	Thr 323	deletion
Gly 324	Lys 324	linker
Gly 325	Lys 325	linker
Gly 326	Val 326	linker
Gly 327	Glu 327	linker

Contents of the asymmetric unit

Polymers	Number of chains	2
	Total formula weight	52375.2
Non-Polymers*	Number of molecules	16
	Total formula weight	2169.9
All*	Total formula weight	54545.1

*Water molecules are not included.