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.

Functional Information from GO Data

Chain	GOid	namespace	contents
A	0005524	molecular_function	ATP binding
A	0006457	biological_process	protein folding
A	0016887	molecular_function	ATP hydrolysis activity
A	0051082	molecular_function	unfolded protein binding
A	0140662	molecular_function	ATP-dependent protein folding chaperone
B	0005524	molecular_function	ATP binding
B	0006457	biological_process	protein folding
B	0016887	molecular_function	ATP hydrolysis activity
B	0051082	molecular_function	unfolded protein binding
B	0140662	molecular_function	ATP-dependent protein folding chaperone

Functional Information from PDB Data

site_id	AC1
Number of Residues	5
Details	binding site for residue PGE A 401

Chain	Residue
A	ASN83
A	LYS87
A	SER227
B	LYS87
B	SER227

---

site_id	AC2
Number of Residues	6
Details	binding site for residue GOL A 402

Chain	Residue
A	GLU229
B	ARG84
A	LYS75
A	GLU224
A	SER225
A	ASP226

---

site_id	AC3
Number of Residues	3
Details	binding site for residue GOL A 403

Chain	Residue
A	ASP110
A	ASP113
A	LYS114

---

site_id	AC4
Number of Residues	4
Details	binding site for residue GOL A 404

Chain	Residue
A	GLU131
A	LEU132
A	THR133
A	PRO278

---

site_id	AC5
Number of Residues	3
Details	binding site for residue GOL A 405

Chain	Residue
A	LYS137
A	TRP282
A	TRP333

---

site_id	AC6
Number of Residues	4
Details	binding site for residue GOL A 406

Chain	Residue
A	THR212
A	ARG237
A	THR248
A	HOH504

---

site_id	AC7
Number of Residues	3
Details	binding site for residue GOL A 407

Chain	Residue
A	LYS137
A	HIS146
A	THR148

---

site_id	AC8
Number of Residues	6
Details	binding site for residue GOL A 408

Chain	Residue
A	ALA77
A	ASN228
A	GLU229
B	PHE78
B	GLN79
B	ALA80

---

site_id	AC9
Number of Residues	5
Details	binding site for residue GOL A 409

Chain	Residue
A	ILE275
A	ASN276
A	PHE277
A	PRO278
A	ASN337

---

site_id	AD1
Number of Residues	14
Details	binding site for residue 6C0 A 410

Chain	Residue
A	LEU104
A	ASN107
A	ALA111
A	ASP149
A	MET154
A	ASN162
A	ILE166
A	LYS168
A	GLY196
A	PHE199
A	THR245
A	ILE247
A	HOH503
A	HOH505

---

site_id	AD2
Number of Residues	7
Details	binding site for residue GOL B 401

Chain	Residue
A	ARG84
B	LYS75
B	LYS208
B	GLU224
B	ASP226
B	GLU229
B	SER231

---

site_id	AD3
Number of Residues	3
Details	binding site for residue GOL B 402

Chain	Residue
B	ASP110
B	ASP113
B	LYS114

---

site_id	AD4
Number of Residues	1
Details	binding site for residue GOL B 403

Chain	Residue
B	GOL404

---

site_id	AD5
Number of Residues	1
Details	binding site for residue GOL B 404

Chain	Residue
B	GOL403

---

site_id	AD6
Number of Residues	6
Details	binding site for residue GOL B 405

Chain	Residue
B	ASP122
B	ALA125
B	HIS215
B	ASN216
B	ASN217
B	HOH506

---

site_id	AD7
Number of Residues	19
Details	binding site for residue 6C0 B 406

Chain	Residue
B	ASN107
B	ALA111
B	LYS114
B	ASP149
B	VAL152
B	GLY153
B	MET154
B	ASN162
B	LEU163
B	LYS168
B	GLY196
B	VAL197
B	PHE199
B	TYR200
B	THR245
B	ILE247
B	HOH501
B	HOH502
B	HOH509

---

Functional Information from PROSITE/UniProt

site_id	PS00298
Number of Residues	10
Details	HSP90 Heat shock hsp90 proteins family signature. YkNKEIFLRE

Chain	Residue	Details
A	TYR94-GLU103

---

Functional Information from SwissProt/UniProt

site_id	SWS_FT_FI1
Number of Residues	2
Details	BINDING: BINDING => ECO:0000269|PubMed:15292259, ECO:0000269|PubMed:15951571, ECO:0000269|PubMed:17936703, ECO:0007744|PDB:1TC0, ECO:0007744|PDB:1TC6, ECO:0007744|PDB:1YT0, ECO:0007744|PDB:2O1U, ECO:0007744|PDB:2O1V

Chain	Residue	Details
A	ASN107
B	ASN107

---

site_id	SWS_FT_FI2
Number of Residues	4
Details	BINDING: BINDING => ECO:0000269|PubMed:15292259, ECO:0000269|PubMed:15951571, ECO:0000269|PubMed:17936703, ECO:0007744|PDB:1TBW, ECO:0007744|PDB:1TC0, ECO:0007744|PDB:1TC6, ECO:0007744|PDB:1YT0, ECO:0007744|PDB:2O1U, ECO:0007744|PDB:2O1V

Chain	Residue	Details
A	ASP149
A	PHE199
B	ASP149
B	PHE199

---

site_id	SWS_FT_FI3
Number of Residues	2
Details	BINDING: BINDING => ECO:0000269|PubMed:15292259, ECO:0000269|PubMed:15951571, ECO:0000269|PubMed:17936703, ECO:0007744|PDB:1TBW, ECO:0007744|PDB:1TC0, ECO:0007744|PDB:1TC6, ECO:0007744|PDB:2O1U, ECO:0007744|PDB:2O1V

Chain	Residue	Details
A	ASN162
B	ASN162

---

site_id	SWS_FT_FI4
Number of Residues	2
Details	MOD_RES: N6-(2-hydroxyisobutyryl)lysine => ECO:0000250|UniProtKB:P14625

Chain	Residue	Details
A	LYS168
B	LYS168

---

site_id	SWS_FT_FI5
Number of Residues	2
Details	MOD_RES: Phosphoserine => ECO:0000250|UniProtKB:Q66HD0

Chain	Residue	Details
A	SER172
B	SER172

---

site_id	SWS_FT_FI6
Number of Residues	2
Details	MOD_RES: Phosphothreonine; by CK2 => ECO:0000255

Chain	Residue	Details
A	GLY325
B	GLY325

---

site_id	SWS_FT_FI7
Number of Residues	2
Details	MOD_RES: Phosphoserine; by CK2 => ECO:0000250|UniProtKB:P14625, ECO:0000255

Chain

Residue

Details

---

site_id	SWS_FT_FI8
Number of Residues	4
Details	CARBOHYD: N-linked (GlcNAc...) asparagine => ECO:0000255

Chain	Residue	Details
A	ASN107
A	ASN217
B	ASN107
B	ASN217

---