Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T12817 | Target Info | |||
| Target Name | Lipopolysaccharide-associated protein 1 (HSPA8) | ||||
| Synonyms | LPS-associated protein 1; LAP-1; Heat shock protein 73; Heat shock cognate 71 kDa protein; Heat shock 70 kDa protein 8; HSPA10; HSP73; HSC70 | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | HSPA8 | ||||
| Biochemical Class | Heat shock protein | ||||
| 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: 6B1N Disrupted hydrogen bond network impairs ATPase activity in an Hsc70 cysteine mutant | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | Yes | [1] |
| PDB Sequence |
SPAVGIDLGT
13 TYSWVGVFQH23 GKVEIIANDQ33 GNRTTPSYVA43 FTDTERLIGD53 AAKNQVAMNP 63 TNTVFDAKRL73 IGRRFDDAVV83 QSDMKHWPFM93 VVNDAGRPKV103 QVEYKGETKS 113 FYPEEVSSMV123 LTKMKEIAEA133 YLGKTVTNAV143 VTVPAYFNDS153 QRQATKDAGT 163 IAGLNVLRII173 NEPTAAAIAY183 GLDKKGAERN194 VLIFDLGGGT204 FDVSILTIED 214 GIFEVKSTAG224 DTHLGGEDFD234 NRMVNHFIAE244 FKRKHKKDIS254 ENKRAVRRLR 264 TACERAKRTL274 SSSTQASIEI284 DSLYEGIDFY294 TSITRARFEE304 LNADLFRGTL 314 DPVEKALRDA324 KLDKSQIHDI334 VLVGGSTRIP344 KIQKLLQDFF354 NGKELNKSIN 364 PDEAVAYGAA374 VQAAILS
|
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|
|
ASP10
4.990
GLY12
3.210
THR13
2.916
THR14
2.607
TYR15
2.645
SER16
4.998
TRP17
3.272
LEU200
4.819
GLY201
3.473
GLY202
2.499
GLY203
3.764
GLY230
3.254
|
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| PDB ID: 6B1I Disrupted hydrogen bond network impairs ATPase activity in an Hsc70 cysteine mutant | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [1] |
| PDB Sequence |
PAVGIDLGTT
14 YSCVGVFQHG24 KVEIIANDQG34 NRTTPSYVAF44 TDTERLIGDA54 AKNQVAMNPT 64 NTVFDAKRLI74 GRRFDDAVVQ84 SDMKHWPFMV94 VNDAGRPKVQ104 VEYKGETKSF 114 YPEEVSSMVL124 TKMKEIAEAY134 LGKTVTNAVV144 TVPAYFNDSQ154 RQATKDAGTI 164 AGLNVLRIIN174 EPTAAAIAYG184 LDKKVGAERN194 VLIFDLGGGT204 FDVSILTIED 214 GIFEVKSTAG224 DTHLGGEDFD234 NRMVNHFIAE244 FKRKHKKDIS254 ENKRAVRRLR 264 TACERAKRTL274 SSSTQASIEI284 DSLYEGIDFY294 TSITRARFEE304 LNADLFRGTL 314 DPVEKALRDA324 KLDKSQIHDI334 VLVGGSTRIP344 KIQKLLQDFF354 NGKELNKSIN 364 PDEAVAYGAA374 VQAAILS
|
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|
|
ASP10
4.230
GLY12
3.837
THR13
3.293
THR14
2.770
TYR15
3.153
THR37
4.816
ASP199
4.826
LEU200
4.728
GLY201
3.188
GLY202
2.999
GLY203
4.674
THR204
4.051
GLY230
3.755
|
|||||
| PDB ID: 4H5T HSC70 NBD with ADP and Mg | ||||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [2] |
| PDB Sequence |
KGPAVGIDLG
12 TTYSCVGVFQ22 HGKVEIIAND32 QGNRTTPSYV42 AFTDTERLIG52 DAAKNQVAMN 62 PTNTVFDAKR72 LIGRRFDDAV82 VQSDMKHWPF92 MVVNDAGRPK102 VQVEYKGETK 112 SFYPEEVSSM122 VLTKMKEIAE132 AYLGKTVTNA142 VVTVPAYFND152 SQRQATKDAG 162 TIAGLNVLRI172 INEPTAAAIA182 YGLDKKVGAE192 RNVLIFDLGG202 GTFDVSILTI 212 EDGIFEVKST222 AGDTHLGGED232 FDNRMVNHFI242 AEFKRKHKKD252 ISENKRAVRR 262 LRTACERAKR272 TLSSSTQASI282 EIDSLYEGID292 FYTSITRARF302 EELNADLFRG 312 TLDPVEKALR322 DAKLDKSQIH332 DIVLVGGSTR342 IPKIQKLLQD352 FFNGKELNKS 362 INPDEAVAYG372 AAVQAAILSG382 DK
|
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|
|
ASP10
4.299
GLY12
3.806
THR13
3.393
THR14
2.575
TYR15
2.830
THR37
4.630
ASP199
4.918
LEU200
4.880
GLY201
3.021
GLY202
2.835
GLY203
4.482
THR204
4.930
GLY230
3.254
|
|||||
| PDB ID: 6ZYJ Crystal structure of Hsc70 ATPase domain in complex with ADP and calcium | ||||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | No | [3] |
| PDB Sequence |
PAVGIDLGTT
14 YSCVGVFQHG24 KVEIIANDQG34 NRTTPSYVAF44 TDTERLIGDA54 AKNQVAMNPT 64 NTVFDAKRLI74 GRRFDDAVVQ84 SDMKHWPFMV94 VNDAGRPKVQ104 VEYKGETKSF 114 YPEEVSSMVL124 TKMKEIAEAY134 LGKTVTNAVV144 TVPAYFNDSQ154 RQATKDAGTI 164 AGLNVLRIIN174 EPTAAAIAYG184 LDKKVGAERN194 VLIFDLGGGT204 FDVSILTIED 214 GIFEVKSTAG224 DTHLGGEDFD234 NRMVNHFIAE244 FKRKHKKDIS254 ENKRAVRRLR 264 TACERAKRTL274 SSSTQASIEI284 DSLYEGIDFY294 TSITRARFEE304 LNADLFRGTL 314 DPVEKALRDA324 KLDKSQIHDI334 VLVGGSTRIP344 KIQKLLQDFF354 NGKELNKSIN 364 PDEAVAYGAA374 VQAAILSGDK384
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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:12 or .A:13 or .A:14 or .A:15 or .A:37 or .A:200 or .A:201 or .A:202 or .A:203 or .A:230 or .A:231 or .A:234 or .A:268 or .A:271 or .A:272 or .A:275 or .A:338 or .A:339 or .A:340 or .A:342 or .A:343 or .A:366; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLY12
3.371
THR13
3.120
THR14
2.613
TYR15
2.709
THR37
4.621
LEU200
4.759
GLY201
3.452
GLY202
2.579
GLY203
3.743
GLY230
3.281
GLU231
3.939
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Disrupted Hydrogen-Bond Network and Impaired ATPase Activity in an Hsc70 Cysteine Mutant. Biochemistry. 2018 Feb 20;57(7):1073-1086. | ||||
| REF 2 | New crystal structures of HSC-70 ATP binding domain confirm the role of individual binding pockets and suggest a new method of inhibition. Biochimie. 2015 Jan;108:186-92. | ||||
| REF 3 | Calcium depletion challenges endoplasmic reticulum proteostasis by destabilising BiP-substrate complexes. Elife. 2020 Dec 9;9:e62601. | ||||
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