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 | dATP | Ligand Info | |||
| Canonical SMILES | C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O | ||||
| InChI | 1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1 | ||||
| InChIKey | SUYVUBYJARFZHO-RRKCRQDMSA-N | ||||
| PubChem Compound ID | 15993 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5F0X Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with 2'-deoxy-ADP and inorganic phosphate | ||||||
| Method | X-ray diffraction | Resolution | 1.60 Å | Mutation | No | [1] |
| 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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| PDB ID: 5EY4 Crystal structure of human GRP78 (70kDa heat shock protein 5 / BIP) ATPase domain in complex with 2'-deoxy-ATP | ||||||
| Method | X-ray diffraction | Resolution | 1.86 Å | Mutation | No | [1] |
| PDB Sequence |
DVGTVVGIDL
35 GTTYSCVGVF45 KNGRVEIIAN55 DQGNRITPSY65 VAFTPEGERL75 IGDAAKNQLT 85 SNPENTVFDA95 KRLIGRTWND105 PSVQQDIKFL115 PFKVVEKKTK125 PYIQVDITKT 139 FAPEEISAMV149 LTKMKETAEA159 YLGKKVTHAV169 VTVPAYFNDA179 QRQATKDAGT 189 IAGLNVMRII199 NEPTAAAIAY209 GLDKREGEKN219 ILVFDLGGGT229 FDVSLLTIDN 239 GVFEVVATNG249 DTHLGGEDFD259 QRVMEHFIKL269 YKKKTGKDVR279 KDNRAVQKLR 289 REVEKAKRAL299 SSQHQARIEI309 ESFYEGEDFS319 ETLTRAKFEE329 LNMDLFRSTM 339 KPVQKVLEDS349 DLKKSDIDEI359 VLVGGSTRIP369 KIQQLVKEFF379 NGKEPSRGIN 389 PDEAVAYGAA399 VQAGVLSG
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Probing the ATP Site of GRP78 with Nucleotide Triphosphate Analogs. PLoS One. 2016 May 4;11(5):e0154862. | ||||
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