Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T77594 | Target Info | |||
| Target Name | Endoplasmic reticulum chaperone BiP (HSPA5) | ||||
| Synonyms | Immunoglobulin heavy chainbinding protein; Immunoglobulin heavy chain-binding protein; Heat shock protein family A member 5; Heat shock protein 70 family protein 5; Heat shock 70 kDa protein 5; HSP70 family protein 5; GRP78; GRP-78; Endoplasmic reticulum lumenal Ca(2+)binding protein grp78; Binding-immunoglobulin protein; BiP; 78 kDa glucose-regulated protein | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | HSPA5 | ||||
| Biochemical Class | Acid anhydride hydrolase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | adenosine diphosphate | Ligand Info | |||
| Canonical SMILES | C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N | ||||
| InChI | 1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 | ||||
| InChIKey | XTWYTFMLZFPYCI-KQYNXXCUSA-N | ||||
| PubChem Compound ID | 6022 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 3IUC Crystal structure of the human 70kDa heat shock protein 5 (BiP/GRP78) ATPase domain in complex with ADP | ||||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [1] |
| PDB Sequence |
GTVVGIDLGT
37 TYSCVGVFKN47 GRVEIIANDQ57 GNRITPSYVA67 FTPEGERLIG77 DAAKNQLTSN 87 PENTVFDAKR97 LIGRTWNDPS107 VQQDIKFLPF117 KVVEKKTKPY127 IQVDIGGGQT 137 KTFAPEEISA147 MVLTKMKETA157 EAYLGKKVTH167 AVVTVPAYFN177 DAQRQATKDA 187 GTIAGLNVMR197 IINEPTAAAI207 AYGLDKREGE217 KNILVFDLGG227 GTFDVSLLTI 237 DNGVFEVVAT247 NGDTHLGGED257 FDQRVMEHFI267 KLYKKKTGKD277 VRKDNRAVQK 287 LRREVEKAKR297 ALSSQHQARI307 EIESFYEGED317 FSETLTRAKF327 EELNMDLFRS 337 TMKPVQKVLE347 DSDLKKSDID357 EIVLVGGSTR367 IPKIQQLVKE377 FFNGKEPSRG 387 INPDEAVAYG397 AAVQAGVLS
|
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|
|
GLY36
3.622
THR37
3.180
THR38
2.392
TYR39
2.800
ILE61
3.926
LEU225
4.565
GLY226
3.286
GLY227
2.673
GLY228
4.046
GLY255
3.222
GLU256
3.896
|
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| PDB ID: 5EVZ Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with ADP and inorganic phosphate | ||||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [2] |
| PDB Sequence |
DVGTVVGIDL
35 GTTYSCVGVF45 KNGRVEIIAN55 DQGNRITPSY65 VAFTPEGERL75 IGDAAKNQLT 85 SNPENTVFDA95 KRLIGRTWND105 PSVQQDIKFL115 PFKVVEKKTK125 PYIQVDIGGG 135 QTKTFAPEEI145 SAMVLTKMKE155 TAEAYLGKKV165 THAVVTVPAY175 FNDAQRQATK 185 DAGTIAGLNV195 MRIINEPTAA205 AIAYGLDKRE215 GEKNILVFDL225 GGGTFDVSLL 235 TIDNGVFEVV245 ATNGDTHLGG255 EDFDQRVMEH265 FIKLYKKKTG275 KDVRKDNRAV 285 QKLRREVEKA295 KRALSSQHQA305 RIEIESFYEG315 EDFSETLTRA325 KFEELNMDLF 335 RSTMKPVQKV345 LEDSDLKKSD355 IDEIVLVGGS365 TRIPKIQQLV375 KEFFNGKEPS 385 RGINPDEAVA395 YGAAVQAGVL405 SG
|
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|
|
ASP34
4.544
GLY36
4.146
THR37
3.677
THR38
2.593
TYR39
2.784
ILE61
4.334
ASP224
4.734
LEU225
4.699
GLY226
3.176
GLY227
2.803
GLY228
4.348
THR229
3.845
GLY255
3.413
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Crystal structures of the ATPase domains of four human Hsp70 isoforms: HSPA1L/Hsp70-hom, HSPA2/Hsp70-2, HSPA6/Hsp70B', and HSPA5/BiP/GRP78. PLoS One. 2010 Jan 11;5(1):e8625. | ||||
| REF 2 | Probing the ATP Site of GRP78 with Nucleotide Triphosphate Analogs. PLoS One. 2016 May 4;11(5):e0154862. | ||||
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