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 | AMP-PNP | Ligand Info | |||
| Canonical SMILES | C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N | ||||
| InChI | 1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1 | ||||
| InChIKey | PVKSNHVPLWYQGJ-KQYNXXCUSA-N | ||||
| PubChem Compound ID | 33113 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6ZMD Crystal structure of HYPE covalently tethered to BiP bound to AMP-PNP | ||||||
| Method | X-ray diffraction | Resolution | 2.64 Å | Mutation | Yes | [1] |
| PDB Sequence |
GSGTVVGIDL
35 GTTYSCVGVF45 KNGRVEIIAN55 DQGNRITPSY65 VAFTPEGERL75 IGDAAKNQLT 85 SNPENTVFDA95 KRLIGRTWND105 PSVQQDIKFL115 PFKVVEKKTK125 PYIQVDIGGG 135 QTKTFAPEEI145 SAMVLTKMKE155 TAEAYLGKKV165 THAVVTVPAY175 FNDAQRQATK 185 DAGTIAGLNV195 MRIINEPTAA205 AIAYGLDKRE215 GEKNILVFDL225 GGGAFDVSLL 235 TIDNGVFEVV245 ATNGDTHLGG255 EDFDQRVMEH265 FIKLYKKKTG275 KDVRKDNRAV 285 QKLRREVEKA295 KRALSSQHQA305 RIEIESFYEG315 EDFSETLTRA325 KFEELNMDLF 335 RSTMKPVQKV345 LEDSDLKKSD355 IDEIVLVGGS365 TRIPKIQQLV375 KEFFNGKEPS 385 RGINPDEAVA395 YGAAVQAGVL405 SGDQDTGDLV415 LLDVCPLTLG425 IETVGGVMTK 435 LIPRNTVVPT445 KKSQIFSTAS455 DNQPTVTIKV465 YEGERPLTKD475 NHLLGTFDLT 485 GIPPAPRGVP495 QIEVTFEIDV505 NGILRVTAED515 KGTGNKNKIT525 ITNDQNRLTP 535 EEIERMVNDA545 EKF
|
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|
|
ASP34
4.471
LEU35
4.865
GLY36
3.452
THR37
2.544
THR38
2.944
TYR39
2.924
LYS96
2.822
PRO173
4.712
GLU201
2.943
ASP224
4.415
LEU225
4.716
GLY226
3.266
GLY227
2.748
GLY228
2.800
ALA229
3.074
|
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| PDB ID: 3LDO Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with AMPPNP | ||||||
| Method | X-ray diffraction | Resolution | 1.95 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
3.660
GLY36
3.269
THR37
2.570
THR38
2.704
TYR39
2.893
ILE61
4.848
LYS96
4.640
LEU225
4.885
GLY226
3.465
GLY227
2.958
GLY228
2.715
THR229
2.639
GLY255
3.402
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Specificity of AMPylation of the human chaperone BiP is mediated by TPR motifs of FICD. Nat Commun. 2021 Apr 23;12(1):2426. | ||||
| REF 2 | Adenosine-derived inhibitors of 78 kDa glucose regulated protein (Grp78) ATPase: insights into isoform selectivity. J Med Chem. 2011 Jun 23;54(12):4034-41. | ||||
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