Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T40694 | Target Info | |||
| Target Name | Polo-like kinase 1 (PLK1) | ||||
| Synonyms | Serine/threonine-protein kinase PLK1; Serine/threonine-protein kinase 13; Serine-threonine protein kinase 13; STPK13; Plk1; PLK-1; PLK; Mitoticserine-threonine kinase polo-like kinase 1 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | PLK1 | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Phosphonothreonine | Ligand Info | |||
| Canonical SMILES | CC(C(C(=O)O)N)OP(=O)(O)O | ||||
| InChI | 1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1 | ||||
| InChIKey | USRGIUJOYOXOQJ-GBXIJSLDSA-N | ||||
| PubChem Compound ID | 3246323 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 6AX4 Plk-1 polo-box domain in complex with histidine N(tau)-cyclized Macrocycle 5b. | ||||||
| Method | X-ray diffraction | Resolution | 1.45 Å | Mutation | No | [1] |
| PDB Sequence |
HLSDMLQQLH
382 SVNASKPSER392 GLVRQEEAED402 PACIPIFWVS412 KWVDYSDKYG422 LGYQLCDNSV 432 GVLFNDSTRL442 ILYNDGDSLQ452 YIERDGTESY462 LTVSSHPNSL472 MKKITLLKYF 482 RNYMSEHLLK492 AGANITPRDE504 LARLPYLRTW514 FRTRSAIILH524 LSNGSVQINF 534 FQDHTKLILC544 PLMAAVTYID554 EKRDFRTYRL564 SLLEEYGCCK574 ELASRLRYAR 584 TMVDKLLSSR594 S
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| PDB ID: 7MX1 PLK-1 polo-box domain in complex with a high affinity macrocycle synthesized using a novel glutamic acid analog | ||||||
| Method | X-ray diffraction | Resolution | 1.64 Å | Mutation | No | [2] |
| PDB Sequence |
CHLSDMLQQL
381 HSVNASKPSE391 RGLVRQEEAE401 DPACIPIFWV411 SKWVDYSDKY421 GLGYQLCDNS 431 VGVLFNDSTR441 LILYNDGDSL451 QYIERDGTES461 YLTVSSHPNS471 LMKKITLLKY 481 FRNYMSEHLL491 KAGANITPRE501 GDARLPYLRT513 WFRTRSAIIL523 HLSNGSVQIN 533 FFQDHTKLIL543 CPLMAAVTYI553 DEKRDFRTYR563 LSLLEEYGCC573 KELASRLRYA 583 RTMVDKLLSS593
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| PDB ID: 4E9C The structure of the polo-box domain (PBD) of polo-like kinase 1 (Plk1) in complex with LDPPLHSpTA phosphopeptide | ||||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [3] |
| PDB Sequence |
CHLSDMLQQL
381 HSVNASKPSE391 RGLVRQEEAE401 DPACIPIFWV411 SKWVDYSDKY421 GLGYQLCDNS 431 VGVLFNDSTR441 LILYNDGDSL451 QYIERDGTES461 YLTVSSHPNS471 LMKKITLLKY 481 FRNYMSEHLL491 KAGANITPRE501 GDELARLPYL511 RTWFRTRSAI521 ILHLSNGSVQ 531 INFFQDHTKL541 ILCPLMAAVT551 YIDEKRDFRT561 YRLSLLEEYG571 CCKELASRLR 581 YARTMVDKLL591 SSR
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| PDB ID: 4LKM Crystal structure of Plk1 Polo-box domain in complex with PL-74 | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [4] |
| PDB Sequence |
DCHLSDMLQQ
380 LHSVNASKPS390 ERGLVRQEEA400 EDPACIPIFW410 VSKWVDYSDK420 YGLGYQLCDN 430 SVGVLFNDST440 RLILYNDGDS450 LQYIERDGTE460 SYLTVSSHPN470 SLMKKITLLK 480 YFRNYMSEHL490 LKAGANITPR500 EGLPYLRTWF515 RTRSAIILHL525 SNGSVQINFF 535 QDHTKLILCP545 LMAAVTYIDE555 KRDFRTYRLS565 LLEEYGCCKE575 LASRLRYART 585 MVDKLLSSRS595 ASNRLK
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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 .TPO or .TPO2 or .TPO3 or :3TPO;style chemicals stick;color identity;select .A:489 or .A:490 or .A:491 or .A:533 or .A:534 or .A:538 or .A:540 or .A:557; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 4HAB Crystal structure of Plk1 Polo-box domain in complex with PL-49 | ||||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | No | [5] |
| PDB Sequence |
DCHLSDMLQQ
380 LHSVNASKPS390 ERGLVRQEEA400 EDPACIPIFW410 VSKWVDYSDK420 YGLGYQLCDN 430 SVGVLFNDST440 RLILYNDGDS450 LQYIERDGTE460 SYLTVSSHPN470 SLMKKITLLK 480 YFRNYMSEHL490 LKAGANITPR500 EGDELARLPY510 LRTWFRTRSA520 IILHLSNGSV 530 QINFFQDHTK540 LILCPLMAAV550 TYIDEKRDFR560 TYRLSLLEEY570 GCCKELASRL 580 RYARTMVDKL590 LSS
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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 .TPO or .TPO2 or .TPO3 or :3TPO;style chemicals stick;color identity;select .A:414 or .A:489 or .A:490 or .A:491 or .A:533 or .A:534 or .A:535 or .A:538 or .A:540; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 4LKL Crystal structure of Plk1 Polo-box domain in complex with PL-55 | ||||||
| Method | X-ray diffraction | Resolution | 1.58 Å | Mutation | No | [4] |
| PDB Sequence |
CHLSDMLQQL
381 HSVNASKPSE391 RGLVRQEEAE401 DPACIPIFWV411 SKWVDYSDKY421 GLGYQLCDNS 431 VGVLFNDSTR441 LILYNDGDSL451 QYIERDGTES461 YLTVSSHPNS471 LMKKITLLKY 481 FRNYMSEHLL491 KAGANITPLP509 YLRTWFRTRS519 AIILHLSNGS529 VQINFFQDHT 539 KLILCPLMAA549 VTYIDEKRDF559 RTYRLSLLEE569 YGCCKELASR579 LRYARTMVDK 589 LLSS
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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 .TPO or .TPO2 or .TPO3 or :3TPO;style chemicals stick;color identity;select .A:414 or .A:490 or .A:491 or .A:533 or .A:534 or .A:535 or .A:538 or .A:540; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Histidine N(Tau)-cyclized macrocycles as a new genre of polo-like kinase 1 polo-box domain-binding inhibitors. Bioorg Med Chem Lett. 2018 Oct 15;28(19):3202-3205. | ||||
| REF 2 | Design and synthesis of a new orthogonally protected glutamic acid analog and its use in the preparation of high affinity polo-like kinase 1 polo-box domain - binding peptide macrocycles. Org Biomol Chem. 2021 Sep 22;19(36):7843-7854. | ||||
| REF 3 | High-throughput interrogation of ligand binding mode using a fluorescence-based assay. Angew Chem Int Ed Engl. 2012 Jul 27;51(31):7680-3. | ||||
| REF 4 | Exploring the binding nature of pyrrolidine pocket-dependent interactions in the polo-box domain of polo-like kinase 1. PLoS One. 2013 Nov 6;8(11):e80043. | ||||
| REF 5 | Development of cyclic peptomer inhibitors targeting the polo-box domain of polo-like kinase 1. Bioorg Med Chem. 2013 May 1;21(9):2623-34. | ||||
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