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 | N-[(6-Amino-2,4-Dimethylpyridin-3-Yl)methyl]-1-({4-[(1h-Pyrazol-1-Yl)methyl]phenyl}methyl)-1h-Pyrazole-4-Carboxamide | Ligand Info | |||
| Canonical SMILES | CC1=CC(=NC(=C1CNC(=O)C2=CN(N=C2)CC3=CC=C(C=C3)CN4C=CC=N4)C)N | ||||
| InChI | 1S/C23H25N7O/c1-16-10-22(24)28-17(2)21(16)12-25-23(31)20-11-27-30(15-20)14-19-6-4-18(5-7-19)13-29-9-3-8-26-29/h3-11,15H,12-14H2,1-2H3,(H2,24,28)(H,25,31) | ||||
| InChIKey | OINOKQVNBGAIMA-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 58081298 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6O1G Full length human plasma kallikrein with inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [1] |
| PDB Sequence |
GCLTQLYENA
29 FFRGGDVASM39 YTPNAQYCQM49 RCTFHPRCLL59 FSFLPASSIN69 DMEKRFGCFL 79 KDSVTGTLPK89 VHRTGAVSGH99 SLKQCGHQIS109 ACHRDIYKGV119 DMRGVNFNVS 129 KVSSVEECQK139 RCTNNIRCQF149 FSYATNNCLL168 KYSPGGTPTA178 IKVLSNVESG 188 FSLKPCALSE198 IGCHMNIFQH208 LAFSDVDVAR218 VLTPDAFVCR228 TICTYHPNCL 238 FFTFYTNVWK248 IESQRNVCLL258 KTSESGTPSS268 STPQENTISG278 YSLLTCKRTL 288 PEPCHSKIYP298 GVDFGGEELN308 VTFVKGVNVC318 QETCTKMIRC328 QFFTYSLLPE 338 DCKEEKCKCF348 LRLSMDGSPT358 RIAYGTQGSS368 GYSLRLCNTG378 DVCTIVGGTN 396 SSWGEWPWQV406 SLQVKLTAQR416 HLCGGSLIGH426 QWVLTAAHCF436 DGLPLQDVWR 446 IYSGILNLSD456 ITKDTPFSQI466 KEIIIHQNYK476 VSEGNHDIAL486 IKLQAPLNYT 496 EFQKPICLPS506 KGDTSTIYTN516 CWVTGWGFSK526 EKGEIQNILQ536 KVNIPLVTNE 546 ECQKRYQDYK556 ITQRMVCAGG569 KDACKGDSGG580 PLVCKHNGMW590 RLVGITSWGE 600 GCARREQPGV610 YTKVAEYMDW620 ILEKTQSS
|
|||||
|
|
HIS434
3.163
ASP437
4.497
TYR475
4.036
VAL477
4.813
GLU479
3.911
GLY480
3.229
ASN481
4.454
ASP483
2.541
TYR555
2.799
LYS556
3.218
ILE557
4.015
MET561
3.275
ASP572
2.438
ALA573
2.607
CYS574
3.334
|
|||||
| PDB ID: 6O1S Structure of human plasma kallikrein protease domain with inhibitor | ||||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | Yes | [1] |
| PDB Sequence |
IVGGTESSWG
400 EWPWQVSLQV410 KLTAQRHLCG420 GSLIGHQWVL430 TAAHCFDGLP440 LQDVWRIYSG 450 ILELSDITKD460 TPFSQIKEII470 IHQNYKVSEG480 NHDIALIKLQ490 APLEYTEFQK 500 PISLPSKGDT510 STIYTNCWVT520 GWGFSKEKGE530 IQNILQKVNI540 PLVTNEECQK 550 RYQDYKITQR560 MVCAGYKEGG570 KDACKGDSGG580 PLVCKHNGMW590 RLVGITSWGE 600 GCARREQPGV610 YTKVAEYMDW620 ILEKTQSSD
|
|||||
|
|
HIS434
3.130
TYR475
4.421
SER478
3.285
GLU479
3.299
GLY480
3.495
ASN481
3.915
ASP483
2.778
TYR555
2.710
LYS556
3.245
ILE557
3.068
MET561
3.152
ASP572
2.533
ALA573
3.146
CYS574
2.651
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structures of full-length plasma kallikrein bound to highly specific inhibitors describe a new mode of targeted inhibition. J Struct Biol. 2019 May 1;206(2):170-182. | ||||
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