Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T82739 | Target Info | |||
| Target Name | Plasma kallikrein (KLKB1) | ||||
| Synonyms | Plasma prekallikrein; Plasma kallikrein light chain; Plasma kallikrein heavy chain; PKK; Kininogenin; KLK3; Fletcher factor | ||||
| Target Type | Successful Target | ||||
| Gene Name | KLKB1 | ||||
| Biochemical Class | Peptidase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Benzamidine | Ligand Info | |||
| Canonical SMILES | C1=CC=C(C=C1)C(=N)N | ||||
| InChI | 1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9) | ||||
| InChIKey | PXXJHWLDUBFPOL-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 2332 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6I44 Allosteric activation of human prekallikrein by apple domain disc rotation | ||||||
| Method | X-ray diffraction | Resolution | 1.36 Å | Mutation | No | [1] |
| PDB Sequence |
GCLTQLYENA
10 FFRGGDVASM20 YTPNAQYCQM30 RCTFHPRCLL40 FSFLPASSIN50 DMEKRFGCFL 60 KDSVTGTLPK70 VHRTGAVSGH80 SLKQCGHQIS90 ACHRDIYKGV100 DMRGVNFNVS 110 KVSSVEECQK120 RCTNNIRCQF130 FSYATQTFHK140 AEYRNNCLLK150 YSPGGTPTAI 160 KVLSNVESGF170 SLKPCALSEI180 GCHMNIFQHL190 AFSDVDVARV200 LTPDAFVCRT 210 ICTYHPNCLF220 FTFYTNVWKI230 ESQRNVCLLK240 TSESGTPSSS250 TPQENTISGY 260 SLLTCKRTLP270 EPCHSKIYPG280 VDFGGEELNV290 TFVKGVNVCQ300 ETCTKMIRCQ 310 FFTYSLLPED320 CKAEACKCFL330 RLSMDGSPTR340 IAYGTQGSSG350 YSLRLCNTVC 364 TIVGGTQSSW380 GEWPWQVSLQ390 VKLTAQRHLC400 GGSLIGHQWV410 LTAAHCFDGL 420 PLQDVWRIYS430 GILQLSDITK440 DTPFSQIKEI450 IIHQNYKVSE460 GNHDIALIKL 470 QAPLQYTEFQ480 KPICLPSIYT496 NCWVTGWGFS506 AEAGEIQNIL516 QKVNIPLVTN 526 EECQKRYQDY536 KITQRMVCAG546 YKEGGKDACK556 GDAGGPLVCK566 HNGMWRLVGI 576 TSWGEGCARR586 EQPGVYTKVA596 EYMDWILEKT606 QSSD
|
|||||
|
|
||||||
| PDB ID: 2ANY Expression, Crystallization and the Three-dimensional Structure of the Catalytic Domain of Human Plasma Kallikrein: Implications for Structure-Based Design of Protease Inhibitors | ||||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | Yes | [2] |
| PDB Sequence |
IVGGTESSWG
25 EWPWQVSLQV35 KLTAQRHLCG43 GSLIGHQWVL53 TAAHCFDGLP60C LQDVWRIYSG 69 ILELSDITKD79 TPFSQIKEII89 IHQNYKVSEG99 NHDIALIKLQ109 APLEYTEFQK 119 PISLPSKGDT129 STIYTNCWVT139 GWGFSKEKGE150 IQNILQKVNI160 PLVTNEECQK 170 RYQDYKITQR179 MVCAGYKEGG186B KDACKGDSGG197 PLVCKHNGMW208C RLVGITSWGE 217 GCARREQPGV227 YTKVAEYMDW237 ILEKTQSS
|
|||||
|
|
HIS57
4.490
ASP189
2.111
ALA190
3.056
CYS191
3.924
LYS192
2.864
GLY193
4.025
ASP194
4.502
SER195
2.575
GLY196
4.975
THR213
3.004
SER214
3.384
|
|||||
| PDB ID: 2ANW Expression, crystallization and three-dimensional structure of the catalytic domain of human plasma kallikrein: Implications for structure-based design of protease inhibitors | ||||||
| Method | X-ray diffraction | Resolution | 1.85 Å | Mutation | Yes | [2] |
| PDB Sequence |
IVGGTNSSWG
25 EWPWQVSLQV35 KLTAQRHLCG43 GSLIGHQWVL53 TAAHCFDGLP60C LQDVWRIYSG 69 ILNLSDITKD79 TPFSQIKEII89 IHQNYKVSEG99 NHDIALIKLQ109 APLNYTEFQK 119 PISLPSKGDT129 STIYTNCWVT139 GWGFSKEKGE150 IQNILQKVNI160 PLVTNEECQK 170 RYQDYKITQR179 MVCAGYKEGG186B KDACKGDSGG197 PLVCKHNGMW208C RLVGITSWGE 217 GCARREQPGV227 YTKVAEYMDW237 ILEKTQSS
|
|||||
|
|
HIS57
4.557
ASP189
1.922
ALA190
3.172
CYS191
3.676
LYS192
1.829
GLY193
4.241
ASP194
4.349
SER195
2.084
GLY196
4.973
THR213
2.957
SER214
3.636
TRP215
3.328
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Plasma kallikrein structure reveals apple domain disc rotated conformation compared to factor XI. J Thromb Haemost. 2019 May;17(5):759-770. | ||||
| REF 2 | Expression, crystallization, and three-dimensional structure of the catalytic domain of human plasma kallikrein. J Biol Chem. 2005 Dec 9;280(49):41077-89. | ||||
If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.