Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Adenosine triphosphate | Ligand Info | |||||
| Structure Description | BiP-ATP2 | PDB:6ASY | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [1] |
| PDB Sequence |
SEDVGTVVGI
33 DLGTTYSCVG43 VFKNGRVEII53 ANDQGNRITP63 SYVAFTPEGE73 RLIGDAAKNQ 83 LTSNPENTVF93 DAKRLIGRTW103 NDPSVQQDIK113 FLPFKVVEKK123 TKPYIQVDIG 133 GGQTKTFAPE143 EISAMVLTKM153 KETAEAYLGK163 KVTHAVVTVP173 AYFNDAQRQA 183 TKDAGTIAGL193 NVMRIINEPT203 AAAIAYGLDK213 REGEKNILVF223 DLGGGTFDVS 233 LLTIDNGVFE243 VVATNGDTHL253 GGEDFDQRVM263 EHFIKLYKKK273 TGKDVRKDNR 283 AVQKLRREVE293 KAKRALSSQH303 QARIEIESFY313 EGEDFSETLT323 RAKFEELNMD 333 LFRSTMKPVQ343 KVLEDSDLKK353 SDIDEIVLVG363 GSTRIPKIQQ373 LVKEFFNGKE 383 PSRGINPDEA393 VAYGAAVQAG403 VLSGDQDTGD413 LVLLDVCPLT423 LGIETVGGVM 433 TKLIPRNTVV443 PTKKSQIFSV453 GGTVTIKVYE463 GERPLTKDNH473 LLGTFDLTGI 483 PPAPRGVPQI493 EVTFEIDVNG503 ILRVTAEDKG513 TGNKNKITIT523 NDQNRLTPEE 533 IERMVNDAEK543 FAEEDKKLKE553 RIDTRNELES563 YAYSLKNQIG573 DKEKLGGKLS 583 SEDKETMEKA593 VEEKIEWLES603 HQDADIEDFK613 AKKKELEEIV623 QPIISK |
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ASP34
3.915
LEU35
4.540
GLY36
3.326
THR37
2.660
THR38
3.028
TYR39
3.242
LYS96
2.736
GLU201
2.871
ASP224
4.765
GLY226
3.366
GLY227
2.734
GLY228
3.040
THR229
2.803
GLY255
3.388
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Adenosine monophosphate | Ligand Info | |||||
| Structure Description | A novel and unique ATP hydrolysis to AMP by a human Hsp70 BiP | PDB:7N1R | ||||
| Method | X-ray diffraction | Resolution | 2.03 Å | Mutation | No | [2] |
| PDB Sequence |
SEDVGTVVGI
33 DLGTTYSCVG43 VFKNGRVEII53 ANDQGNRITP63 SYVAFTPEGE73 RLIGDAAKNQ 83 LTSNPENTVF93 DAKRLIGRTW103 NDPSVQQDIK113 FLPFKVVEKK123 TKPYIQVDIG 133 GGQTKTFAPE143 EISAMVLTKM153 KETAEAYLGK163 KVTHAVVTVP173 AYFNDAQRQA 183 TKDAGTIAGL193 NVMRIINEPT203 AAAIAYGLDK213 REGEKNILVF223 DLGGGTFDVS 233 LLTIDNGVFE243 VVATNGDTHL253 GGEDFDQRVM263 EHFIKLYKKK273 TGKDVRKDNR 283 AVQKLRREVE293 KAKRALSSQH303 QARIEIESFY313 EGEDFSETLT323 RAKFEELNMD 333 LFRSTMKPVQ343 KVLEDSDLKK353 SDIDEIVLVG363 GSTRIPKIQQ373 LVKEFFNGKE 383 PSRGINPDEA393 VAYGAAVQAG403 VLSGDQDTGD413 LVLLDVCPLT423 LGIETVGGVM 433 TKLIPRNTVV443 PTKKSQIFSV453 GGTVTIKVYE463 GERPLTKDNH473 LLGTFDLTGI 483 PPAPRGVPQI493 EVTFEIDVNG503 ILRVTAEDKG513 TGNKNKITIT523 NDQNRLTPEE 533 IERMVNDAEK543 FAEEDKKLKE553 RIDTRNELES563 YAYSLKNQIG573 DKEKLGGKLS 583 SEDKETMEKA593 VEEKIEWLES603 HQDADIEDFK613 AKKKELEEIV623 QPIISK |
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| Ligand Name: VER-155008 | Ligand Info | |||||
| Structure Description | Crystal structure of ATPase domain of Human GRP78 bound to Ver155008 | PDB:6CZ1 | ||||
| Method | X-ray diffraction | Resolution | 1.68 Å | Mutation | No | [3] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3FD or .3FD2 or .3FD3 or :33FD;style chemicals stick;color identity;select .A:39 or .A:59 or .A:61 or .A:226 or .A:227 or .A:255 or .A:256 or .A:259 or .A:293 or .A:296 or .A:297 or .A:300 or .A:364 or .A:365 or .A:367 or .A:368 or .A:391; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: dATP | Ligand Info | |||||
| Structure Description | Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with 2'-deoxy-ADP and inorganic phosphate | PDB:5F0X | ||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [4] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DTP or .DTP2 or .DTP3 or :3DTP;style chemicals stick;color identity;select .A:60 or .A:296 or .A:297 or .A:300 or .A:301 or .A:364 or .A:365 or .A:367 or .A:368 or .A:389 or .A:391; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: adenosine diphosphate | Ligand Info | |||||
| Structure Description | Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with ADP and inorganic phosphate | PDB:5EVZ | ||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [4] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ADP or .ADP2 or .ADP3 or :3ADP;style chemicals stick;color identity;select .A:34 or .A:36 or .A:37 or .A:38 or .A:39 or .A:61 or .A:224 or .A:225 or .A:226 or .A:227 or .A:228 or .A:229 or .A:255 or .A:256 or .A:259 or .A:293 or .A:296 or .A:297 or .A:300 or .A:363 or .A:364 or .A:365 or .A:367 or .A:368 or .A:391; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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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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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: L-betagamma-meATP | Ligand Info | |||||
| Structure Description | Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with AMP-PCP | PDB:5F2R | ||||
| Method | X-ray diffraction | Resolution | 2.15 Å | Mutation | No | [4] |
| PDB Sequence |
VGTVVGIDLG
36 TTYSCVGVFK46 NGRVEIIAND56 QGNRITPSYV66 AFTPEGERLI76 GDAAKNQLTS 86 NPENTVFDAK96 RLIGRTWNDP106 SVQQDIKFLP116 FKVVEKKTKP126 YIQVDIGGGQ 136 TKTFAPEEIS146 AMVLTKMKET156 AEAYLGKKVT166 HAVVTVPAYF176 NDAQRQATKD 186 AGTIAGLNVM196 RIINEPTAAA206 IAYGLDKREG216 EKNILVFDLG226 GGTFDVSLLT 236 IDNGVFEVVA246 TNGDTHLGGE256 DFDQRVMEHF266 IKLYKKKTGK276 DVRKDNRAVQ 286 KLRREVEKAK296 RALSSQHQAR306 IEIESFYEGE316 DFSETLTRAK326 FEELNMDLFR 336 STMKPVQKVL346 EDSDLKKSDI356 DEIVLVGGST366 RIPKIQQLVK376 EFFNGKEPSR 386 GINPDEAVAY396 GAAVQAGVLS406 G
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ACP or .ACP2 or .ACP3 or :3ACP;style chemicals stick;color identity;select .A:34 or .A:35 or .A:36 or .A:37 or .A:38 or .A:39 or .A:61 or .A:96 or .A:201 or .A:224 or .A:225 or .A:226 or .A:227 or .A:229 or .A:231 or .A:255 or .A:256 or .A:259 or .A:293 or .A:296 or .A:297 or .A:300 or .A:363 or .A:364 or .A:365 or .A:367 or .A:368 or .A:391; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ASP34
4.261
LEU35
4.536
GLY36
3.405
THR37
2.871
THR38
2.807
TYR39
2.863
ILE61
4.780
LYS96
2.762
GLU201
3.618
ASP224
3.488
LEU225
4.577
GLY226
3.348
GLY227
3.158
THR229
2.514
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| Ligand Name: AMP-PNP | Ligand Info | |||||
| Structure Description | Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with AMPPNP | PDB:3LDO | ||||
| Method | X-ray diffraction | Resolution | 1.95 Å | Mutation | No | [5] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ANP or .ANP2 or .ANP3 or :3ANP;style chemicals stick;color identity;select .A:34 or .A:36 or .A:37 or .A:38 or .A:39 or .A:61 or .A:96 or .A:225 or .A:226 or .A:227 or .A:228 or .A:229 or .A:255 or .A:256 or .A:259 or .A:293 or .A:296 or .A:297 or .A:300 or .A:363 or .A:364 or .A:365 or .A:367 or .A:368 or .A:391; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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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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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: [(2R,3S,4R,5R)-5-[4-(2-acetamidoethyl)triazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate | Ligand Info | |||||
| Structure Description | Crystal structure of HYPE covalently tethered to BiP bound to AMP-PNP | PDB:6ZMD | ||||
| Method | X-ray diffraction | Resolution | 2.64 Å | Mutation | Yes | [6] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QMK or .QMK2 or .QMK3 or :3QMK;style chemicals stick;color identity;select .A:516 or .A:518 or .A:519; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 7-Deazaadenosine-5'-Diphosphate | Ligand Info | |||||
| Structure Description | Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with 7-deaza-ADP and inorganic phosphate | PDB:5EX5 | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [4] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7DD or .7DD2 or .7DD3 or :37DD;style chemicals stick;color identity;select .A:34 or .A:36 or .A:37 or .A:38 or .A:39 or .A:61 or .A:224 or .A:225 or .A:226 or .A:227 or .A:228 or .A:229 or .A:255 or .A:256 or .A:259 or .A:293 or .A:296 or .A:297 or .A:300 or .A:363 or .A:364 or .A:365 or .A:367 or .A:368 or .A:391; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ASP34
4.484
GLY36
4.088
THR37
3.654
THR38
2.577
TYR39
2.832
ILE61
4.264
ASP224
4.746
LEU225
4.767
GLY226
3.175
GLY227
2.958
GLY228
4.430
THR229
4.050
GLY255
3.435
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| Ligand Name: 7-Deazaadenosine-5'-Triphosphate | Ligand Info | |||||
| Structure Description | Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with 7-deaza-ATP | PDB:5EXW | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [4] |
| PDB Sequence |
VGTVVGIDLG
36 TTYSCVGVFK46 NGRVEIIAND56 QGNRITPSYV66 AFTPEGERLI76 GDAAKNQLTS 86 NPENTVFDAK96 RLIGRTWNDP106 SVQQDIKFLP116 FKVVEKKTKP126 YIQVDIGGGQ 136 TKTFAPEEIS146 AMVLTKMKET156 AEAYLGKKVT166 HAVVTVPAYF176 NDAQRQATKD 186 AGTIAGLNVM196 RIINEPTAAA206 IAYGLDKREG216 EKNILVFDLG226 GGTFDVSLLT 236 IDNGVFEVVA246 TNGDTHLGGE256 DFDQRVMEHF266 IKLYKKKTGK276 DVRKDNRAVQ 286 KLRREVEKAK296 RALSSQHQAR306 IEIESFYEGE316 DFSETLTRAK326 FEELNMDLFR 336 STMKPVQKVL346 EDSDLKKSDI356 DEIVLVGGST366 RIPKIQQLVK376 EFFNGKEPSR 386 GINPDEAVAY396 GAAVQAGVLS406 G
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .7DT or .7DT2 or .7DT3 or :37DT;style chemicals stick;color identity;select .A:34 or .A:36 or .A:37 or .A:38 or .A:39 or .A:61 or .A:96 or .A:225 or .A:226 or .A:227 or .A:228 or .A:229 or .A:230 or .A:255 or .A:256 or .A:259 or .A:293 or .A:296 or .A:297 or .A:300 or .A:363 or .A:364 or .A:365 or .A:367 or .A:368 or .A:391; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ASP34
3.932
GLY36
3.478
THR37
2.935
THR38
2.787
TYR39
2.762
ILE61
4.463
LYS96
4.697
LEU225
4.852
GLY226
3.407
GLY227
3.256
GLY228
2.852
THR229
2.421
PHE230
4.835
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| Ligand Name: 8-[(Quinolin-2-Ylmethyl)amino]adenosine | Ligand Info | |||||
| Structure Description | Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with small molecule inhibitor | PDB:3LDP | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [5] |
| 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 S
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3P1 or .3P12 or .3P13 or :33P1;style chemicals stick;color identity;select .A:38 or .A:39 or .A:61 or .A:226 or .A:227 or .A:255 or .A:256 or .A:259 or .A:293 or .A:294 or .A:296 or .A:297 or .A:300 or .A:364 or .A:365 or .A:367 or .A:368 or .A:391; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 7-Deaza-2'-C-methyladenosine | Ligand Info | |||||
| Structure Description | Crystal structure of human GRP78 in complex with 7-deaza-2'-C-methyladenosine | PDB:6DO2 | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [7] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .H5V or .H5V2 or .H5V3 or :3H5V;style chemicals stick;color identity;select .A:38 or .A:39 or .A:61 or .A:225 or .A:226 or .A:227 or .A:255 or .A:256 or .A:259 or .A:293 or .A:296 or .A:297 or .A:300 or .A:363 or .A:364 or .A:365 or .A:367 or .A:368 or .A:391; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 8-{[(2-Chlorophenyl)methyl]amino}adenosine | Ligand Info | |||||
| Structure Description | Crystal structure of human GRP78 in complex with (2R,3R,4S,5R)-2-(6-amino-8-((2-chlorobenzyl)amino)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol | PDB:6DWS | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [8] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HFY or .HFY2 or .HFY3 or :3HFY;style chemicals stick;color identity;select .A:38 or .A:39 or .A:61 or .A:225 or .A:226 or .A:227 or .A:255 or .A:256 or .A:259 or .A:293 or .A:296 or .A:297 or .A:298 or .A:300 or .A:363 or .A:364 or .A:365 or .A:367 or .A:368 or .A:391; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 8-Aminoadenosine | Ligand Info | |||||
| Structure Description | Crystal structure of human GRP78 in complex with 8-aminoadenosine | PDB:6DFM | ||||
| Method | X-ray diffraction | Resolution | 2.14 Å | Mutation | No | [9] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .3BH or .3BH2 or .3BH3 or :33BH;style chemicals stick;color identity;select .A:38 or .A:39 or .A:61 or .A:226 or .A:227 or .A:255 or .A:256 or .A:259 or .A:293 or .A:296 or .A:297 or .A:300 or .A:364 or .A:365 or .A:367 or .A:368 or .A:391; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 8-Bromoadenosine | Ligand Info | |||||
| Structure Description | Crystal structure of human GRP78 in complex with 8-bromoadenosine | PDB:6DFO | ||||
| Method | X-ray diffraction | Resolution | 2.54 Å | Mutation | No | [10] |
| PDB Sequence |
DVGTVVGIDL
35 GTTYSCVGVF45 KNGRVEIIAN55 DQGNRITPSY65 VAFTPEGERL75 IGDAAKNQLT 85 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 AAVQAGVLSG407
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GBA or .GBA2 or .GBA3 or :3GBA;style chemicals stick;color identity;select .A:38 or .A:39 or .A:61 or .A:225 or .A:226 or .A:227 or .A:255 or .A:256 or .A:259 or .A:293 or .A:296 or .A:297 or .A:300 or .A:363 or .A:364 or .A:365 or .A:367 or .A:368 or .A:391; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Conformation transitions of the polypeptide-binding pocket support an active substrate release from Hsp70s. Nat Commun. 2017 Oct 31;8(1):1201. | ||||
| REF 2 | A novel and unique ATP hydrolysis to AMP by a human Hsp70 Binding immunoglobin protein (BiP). Protein Sci. 2022 Apr;31(4):797-810. | ||||
| REF 3 | Crystallographic selection of adenosine analogs that fit the mold of the active site of human GRP78 and beyond | ||||
| REF 4 | Probing the ATP Site of GRP78 with Nucleotide Triphosphate Analogs. PLoS One. 2016 May 4;11(5):e0154862. | ||||
| REF 5 | 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. | ||||
| REF 6 | Specificity of AMPylation of the human chaperone BiP is mediated by TPR motifs of FICD. Nat Commun. 2021 Apr 23;12(1):2426. | ||||
| REF 7 | Crystal structure of human GRP78 in complex with 7-deaza-2'-C-methyladenosine | ||||
| REF 8 | Crystal structure of human GRP78 in complex with (2R,3R,4S,5R)-2-(6-amino-8-((2-chlorobenzyl)amino)-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol | ||||
| REF 9 | Crystal structure of human GRP78 in complex with 8-aminoadenosine | ||||
| REF 10 | Crystal structure of human GRP78 in complex with 8-bromoadenosine | ||||
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