Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T15855 | Target Info | |||
| Target Name | Dipeptidyl peptidase 8 (DPP-8) | ||||
| Synonyms | Prolyl dipeptidase DPP8; MSTP141; MSTP135; MSTP097; Dipeptidyl peptidase VIII; Dipeptidyl peptidase IV-related protein 1; DPRP1; DPRP-1; DPP VIII; DP8 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | DPP8 | ||||
| Biochemical Class | Peptidase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: S,S-(2-Hydroxyethyl)Thiocysteine | Ligand Info | |||||
| Structure Description | DPP8 - SLRFLYEG, space group 20 | PDB:6EOP | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [1] |
| PDB Sequence |
LEPFYVERYS
57 WSQLKKLLAD67 TRKYHGYMMA77 KAPHDFMFVK87 RNDPDGPHSD97 RIYYLAMSNR 109 ENTLFYSEIP119 KTINRAAVLM129 LSWKPLLDLF139 QYSREEELLR156 ERKRIGTVGI 166 ASYDYHQGSG176 TFLFQAGSGI186 YHVKDGGPQG196 FTQQPLRPNL206 VETSCPNIRM 216 DPKLCPADPD226 WIAFIHSNDI236 WISNIVTREE246 RRLTYVHNEL256 ANMEEDARSA 266 GVATFVLQEE276 FDRYSGYWWC286 PKAETTPSGG296 KILRILYEEN306 DESEVEIIHV 316 TSPMLETRRA326 DSFRYPKTGT336 ANPKVTFKMS346 EIMIDAEGRI356 IDVIDKELIQ 366 PFEILFEGVE376 YIARAGWTPE386 GKYAWSILLD396 RSQTRLQIVL406 ISPELFIPVE 416 DDVMERQRLI426 ESVPDSVTPL436 IIYEETTDIW446 INIHDIFHVF456 PQSHEEEIEF 466 IFASECKTGF476 RHLYKITSIL486 KESKYKRSSG496 GLPAPSDFKC506 PIKEEIAITS 516 GEWEVLGRHG526 SNIQVDEVRR536 LVYFEGTKDS546 PLEHHLYVVS556 YVNPGEVTRL 566 TDRGYSHSCC576 ISQHCDFFIS586 KYSNQKNPHC596 VSLYKLSSPE606 DDPTCKTKEF 616 WATILDSAGP626 LPDYTPPEIF636 SFESTTGFTL646 YGMLYKPHDL656 QPGKKYPTVL 666 FIYGGPQVQL676 VNNRFKGVKY686 FRLNTLASLG696 YVVVVIDNRG706 SHRGLKFEGA 717 FKYKMGQIEI727 DDQVEGLQYL737 ASRYDFIDLD747 RVGIHGWSYG757 GYLSLMALMQ 767 RSDIFRVAIA777 GAPVTLWIFY787 DTGYTERYMG797 HPDQNEQGYY807 LGSVAMQAEK 817 FPSEPNRLLL827 LHGFLDENVH837 FAHTSILLSF847 LVRAGKPYDL857 QIYPQERHSI 867 RVPESGEHYE877 LHLLHYLQEN887 LGSRIAALKV897
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| Ligand Name: 1G244 | Ligand Info | |||||
| Structure Description | Crystal structure of DPP8 in complex with 1G244 | PDB:6TRX | ||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | No | [2] |
| PDB Sequence |
LEPFYVERYS
57 WSQLKKLLAD67 TRKYHGYMMA77 KAPHDFMFVK87 RNDPDGPHSD97 RIYYLAMSNR 109 ENTLFYSEIP119 KTINRAAVLM129 LSWKPLLDLY148 SREEELLRER158 KRIGTVGIAS 168 YDYHQGSGTF178 LFQAGSGIYH188 VKDGGPQGFT198 QQPLRPNLVE208 TSCPNIRMDP 218 KLCPADPDWI228 AFIHSNDIWI238 SNIVTREERR248 LTYVHNELAN258 MEEDARSAGV 268 ATFVLQEEFD278 RYSGYWWCPK288 AETTPSGGKI298 LRILYEENDE308 SEVEIIHVTS 318 PMLETRRADS328 FRYPKTGTAN338 PKVTFKMSEI348 MIDAEGRIID358 VIDKELIQPF 368 EILFEGVEYI378 ARAGWTPEGK388 YAWSILLDRS398 QTRLQIVLIS408 PELFIPVEDD 418 VMERQRLIES428 VPDSVTPLII438 YEETTDIWIN448 IHDIFHVFPQ458 SHEEEIEFIF 468 ASECKTGFRH478 LYKITSILKE488 SKYKRSSGGL498 PAPSDFKCPI508 KEEIAITSGE 518 WEVLGRHGSN528 IQVDEVRRLV538 YFEGTKDSPL548 EHHLYVVSYV558 NPGEVTRLTD 568 RGYSHSCCIS578 QHCDFFISKY588 SNQKNPHCVS598 LYKLSSPEDD608 PTCKTKEFWA 618 TILDSAGPLP628 DYTPPEIFSF638 ESTTGFTLYG648 MLYKPHDLQP658 GKKYPTVLFI 668 YGGPQVQLVN678 NRFKGVKYFR688 LNTLASLGYV698 VVVIDNRGSC708 HRGLKFEGAF 718 KYKMGQIEID728 DQVEGLQYLA738 SRYDFIDLDR748 VGIHGWSYGG758 YLSLMALMQR 768 SDIFRVAIAG778 APVTLWIFYD788 TGYTERYMGH798 PDQNEQGYYL808 GSVAMQAEKF 818 PSEPNRLLLL828 HGFLDENVHF838 AHTSILLSFL848 VRAGKPYDLQ858 IYPQERHSIR 868 VPESGEHYEL878 HLLHYLQENL888 GSRIAALKV
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ARG160
2.918
GLU275
2.994
GLU276
2.759
HIS525
3.503
TYR669
3.324
PRO672
4.183
GLN673
3.260
VAL674
3.759
LEU676
3.489
TYR686
3.574
SER755
3.337
TYR756
3.356
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| Ligand Name: Pentadecanoic acid | Ligand Info | |||||
| Structure Description | DPP8 - SLRFLYEG, space group 20 | PDB:6EOP | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [1] |
| PDB Sequence |
LEPFYVERYS
57 WSQLKKLLAD67 TRKYHGYMMA77 KAPHDFMFVK87 RNDPDGPHSD97 RIYYLAMSNR 109 ENTLFYSEIP119 KTINRAAVLM129 LSWKPLLDLF139 QYSREEELLR156 ERKRIGTVGI 166 ASYDYHQGSG176 TFLFQAGSGI186 YHVKDGGPQG196 FTQQPLRPNL206 VETSCPNIRM 216 DPKLCPADPD226 WIAFIHSNDI236 WISNIVTREE246 RRLTYVHNEL256 ANMEEDARSA 266 GVATFVLQEE276 FDRYSGYWWC286 PKAETTPSGG296 KILRILYEEN306 DESEVEIIHV 316 TSPMLETRRA326 DSFRYPKTGT336 ANPKVTFKMS346 EIMIDAEGRI356 IDVIDKELIQ 366 PFEILFEGVE376 YIARAGWTPE386 GKYAWSILLD396 RSQTRLQIVL406 ISPELFIPVE 416 DDVMERQRLI426 ESVPDSVTPL436 IIYEETTDIW446 INIHDIFHVF456 PQSHEEEIEF 466 IFASECKTGF476 RHLYKITSIL486 KESKYKRSSG496 GLPAPSDFKC506 PIKEEIAITS 516 GEWEVLGRHG526 SNIQVDEVRR536 LVYFEGTKDS546 PLEHHLYVVS556 YVNPGEVTRL 566 TDRGYSHSCC576 ISQHCDFFIS586 KYSNQKNPHC596 VSLYKLSSPE606 DDPTCKTKEF 616 WATILDSAGP626 LPDYTPPEIF636 SFESTTGFTL646 YGMLYKPHDL656 QPGKKYPTVL 666 FIYGGPQVQL676 VNNRFKGVKY686 FRLNTLASLG696 YVVVVIDNRG706 SHRGLKFEGA 717 FKYKMGQIEI727 DDQVEGLQYL737 ASRYDFIDLD747 RVGIHGWSYG757 GYLSLMALMQ 767 RSDIFRVAIA777 GAPVTLWIFY787 DTGYTERYMG797 HPDQNEQGYY807 LGSVAMQAEK 817 FPSEPNRLLL827 LHGFLDENVH837 FAHTSILLSF847 LVRAGKPYDL857 QIYPQERHSI 867 RVPESGEHYE877 LHLLHYLQEN887 LGSRIAALKV897
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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 .F15 or .F152 or .F153 or :3F15;style chemicals stick;color identity;select .A:65 or .A:667 or .A:669 or .A:674 or .A:676 or .A:685 or .A:686 or .A:688 or .A:689 or .A:692 or .A:752 or .A:754 or .A:876 or .A:877 or .A:880 or .A:881; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Methyl 3-[4-[(4-bromophenyl)methyl]piperazine-1-carbonyl]-5-[(2-ethyl-2-formylbutanoyl)amino]benzoate | Ligand Info | |||||
| Structure Description | Crystal structure of DPP8 in complex with a 4-oxo-b-lactam based inhibitor, B142 | PDB:7OR4 | ||||
| Method | X-ray diffraction | Resolution | 2.44 Å | Mutation | No | [3] |
| PDB Sequence |
LEPFYVERYS
57 WSQLKKLLAD67 TRKYHGYMMA77 KAPHDFMFVK87 RNDPDGPHSD97 RIYYLAMSNR 109 ENTLFYSEIP119 KTINRAAVLM129 LSWKPLLDLF139 VGIASYDYHQ173 GSGTFLFQAG 183 SGIYHVKDGG193 PQGFTQQPLR203 PNLVETSCPN213 IRMDPKLCPA223 DPDWIAFIHS 233 NDIWISNIVT243 REERRLTYVH253 NELANMEEDA263 RSAGVATFVL273 QEEFDRYSGY 283 WWCPKAETTP293 SGGKILRILY303 EENDESEVEI313 IHVTDSFRYP332 KTGTANPKVT 342 FKMSEIMIDA352 EGRIIDVIDK362 ELIQPFEILF372 EGVEYIARAG382 WTPEGKYAWS 392 ILLDRSQTRL402 QIVLISPELF412 IPVEDDVMER422 QRLIESVPDS432 VTPLIIYEET 442 TDIWINIHDI452 FHVFPQSHEE462 EIEFIFASEC472 KTGFRHLYKI482 TSILKESKYK 492 RSSGGLPAPS502 DFKCPIKEEI512 AITSGEWEVL522 GRHGSNIQVD532 EVRRLVYFEG 542 TKDSPLEHHL552 YVVSYVNPGE562 VTRLTDRGYS572 HSCCISQHCD582 FFISKYSNQK 592 NPHCVSLYKL602 SSPEDDPTCK612 TKEFWATILD622 SAGPLPDYTP632 PEIFSFESTT 642 GFTLYGMLYK652 PHDLQPGKKY662 PTVLFIYGGP672 QVQLVNNRFK682 GVKYFRLNTL 692 ASLGYVVVVI702 DNRGSCHRGL712 KFEGAFKYKM722 GQIEIDDQVE732 GLQYLASRYD 742 FIDLDRVGIH752 GWSYGGYLSL762 MALMQRSDIF772 RVAIAGAPVT782 LWIFYDTGYT 792 ERYMGHPDQN802 EQGYYLGSVA812 MQAEKFPSEP822 NRLLLLHGFL832 DENVHFAHTS 842 ILLSFLVRAG852 KPYDLQIYPQ862 ERHSIRVPES872 GEHYELHLLH882 YLQENLGSRI 892 AALKV
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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 .2YI or .2YI2 or .2YI3 or :32YI;style chemicals stick;color identity;select .B:74 or .B:75 or .B:667 or .B:669 or .B:685 or .B:686 or .B:688 or .B:689 or .B:692 or .B:752 or .B:754 or .B:755 or .B:779 or .B:833 or .B:835 or .B:836 or .B:865 or .B:866 or .B:867 or .B:868 or .B:876 or .B:877 or .B:880 or .B:881; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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TYR74
3.188
MET75
4.256
PHE667
3.788
TYR669
4.228
LYS685
3.777
TYR686
3.848
ARG688
3.279
LEU689
3.851
LEU692
4.821
HIS752
4.431
TRP754
3.681
SER755
1.434
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| Ligand Name: Trimethylamine oxide | Ligand Info | |||||
| Structure Description | Crystal structure of DPP8 in complex with a 4-oxo-b-lactam based inhibitor, B142 | PDB:7OR4 | ||||
| Method | X-ray diffraction | Resolution | 2.44 Å | Mutation | No | [3] |
| PDB Sequence |
LEPFYVERYS
57 WSQLKKLLAD67 TRKYHGYMMA77 KAPHDFMFVK87 RNDPDGPHSD97 RIYYLAMSNR 109 ENTLFYSEIP119 KTINRAAVLM129 LSWKPLLDLF139 VGIASYDYHQ173 GSGTFLFQAG 183 SGIYHVKDGG193 PQGFTQQPLR203 PNLVETSCPN213 IRMDPKLCPA223 DPDWIAFIHS 233 NDIWISNIVT243 REERRLTYVH253 NELANMEEDA263 RSAGVATFVL273 QEEFDRYSGY 283 WWCPKAETTP293 SGGKILRILY303 EENDESEVEI313 IHVTDSFRYP332 KTGTANPKVT 342 FKMSEIMIDA352 EGRIIDVIDK362 ELIQPFEILF372 EGVEYIARAG382 WTPEGKYAWS 392 ILLDRSQTRL402 QIVLISPELF412 IPVEDDVMER422 QRLIESVPDS432 VTPLIIYEET 442 TDIWINIHDI452 FHVFPQSHEE462 EIEFIFASEC472 KTGFRHLYKI482 TSILKESKYK 492 RSSGGLPAPS502 DFKCPIKEEI512 AITSGEWEVL522 GRHGSNIQVD532 EVRRLVYFEG 542 TKDSPLEHHL552 YVVSYVNPGE562 VTRLTDRGYS572 HSCCISQHCD582 FFISKYSNQK 592 NPHCVSLYKL602 SSPEDDPTCK612 TKEFWATILD622 SAGPLPDYTP632 PEIFSFESTT 642 GFTLYGMLYK652 PHDLQPGKKY662 PTVLFIYGGP672 QVQLVNNRFK682 GVKYFRLNTL 692 ASLGYVVVVI702 DNRGSCHRGL712 KFEGAFKYKM722 GQIEIDDQVE732 GLQYLASRYD 742 FIDLDRVGIH752 GWSYGGYLSL762 MALMQRSDIF772 RVAIAGAPVT782 LWIFYDTGYT 792 ERYMGHPDQN802 EQGYYLGSVA812 MQAEKFPSEP822 NRLLLLHGFL832 DENVHFAHTS 842 ILLSFLVRAG852 KPYDLQIYPQ862 ERHSIRVPES872 GEHYELHLLH882 YLQENLGSRI 892 AALKV
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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 .TMO or .TMO2 or .TMO3 or :3TMO;style chemicals stick;color identity;select .B:669 or .B:755 or .B:756 or .B:781 or .B:787 or .B:791 or .B:835 or .B:836; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-[3-[4-[(4-bromophenyl)methyl]piperazine-1-carbonyl]phenyl]-2-ethyl-2-formylbutanamide | Ligand Info | |||||
| Structure Description | Crystal structure of DPP8 in complex with a 4-oxo-b-lactam based inhibitor, B114 | PDB:7AYQ | ||||
| Method | X-ray diffraction | Resolution | 2.45 Å | Mutation | No | [3] |
| PDB Sequence |
LEPFYVERYS
57 WSQLKKLLAD67 TRKYHGYAKA79 PHDFMFVKRN89 DPDGPHSDRI99 YYLAMSGENR 109 ENTLFYSEIP119 KTINRAAVLM129 LSWKPLLDLF139 QIASYDYHQG174 SGTFLFQAGS 184 GIYHVKDGGP194 QGFTQQPLRP204 NLVETSCPNI214 RMDPKLCPAD224 PDWIAFIHSN 234 DIWISNIVTR244 EERRLTYVHN254 ELANMEEDAR264 SAGVATFVLQ274 EEFDRYSGYW 284 WCPKAETTPS294 GGKILRILYE304 ENDESEVEII314 HVTDSFRYPK333 TGTANPKVTF 343 KMSEIMIDAE353 GRIIDVIDKE363 LIQPFEILFE373 GVEYIARAGW383 TPEGKYAWSI 393 LLDRSQTRLQ403 IVLISPELFI413 PVEDDVMERQ423 RLIESVPDSV433 TPLIIYEETT 443 DIWINIHDIF453 HVFPQSHEEE463 IEFIFASECK473 TGFRHLYKIT483 SILKESKYKR 493 SSGGLPAPSD503 FKCPIKEEIA513 ITSGEWEVLG523 RHGSNIQVDE533 VRRLVYFEGT 543 KDSPLEHHLY553 VVSYVNPGEV563 TRLTDRGYSH573 SCCISQHCDF583 FISKYSNQKN 593 PHCVSLYKLS603 SPEDDPTCKT613 KEFWATILDS623 AGPLPDYTPP633 EIFSFESTTG 643 FTLYGMLYKP653 HDLQPGKKYP663 TVLFIYGGPQ673 VQLVNNRFKG683 VKYFRLNTLA 693 SLGYVVVVID703 NRGSCHRGLK713 FEGAFKYKMG723 QIEIDDQVEG733 LQYLASRYDF 743 IDLDRVGIHG753 WSYGGYLSLM763 ALMQRSDIFR773 VAIAGAPVTL783 WIFYDTGYTE 793 RYMGHPDQNE803 QGYYLGSVAM813 QAEKFPSEPN823 RLLLLHGFLD833 ENVHFAHTSI 843 LLSFLVRAGK853 PYDLQIYPQV869 PESGEHYELH879 LLHYLQENLG889 SRIAALKV |
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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 .S9Z or .S9Z2 or .S9Z3 or :3S9Z;style chemicals stick;color identity;select .A:74 or .A:667 or .A:669 or .A:685 or .A:686 or .A:688 or .A:689 or .A:692 or .A:752 or .A:754 or .A:755 or .A:779 or .A:833 or .A:835 or .A:836 or .A:876 or .A:877 or .A:880 or .A:881; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: [(2R)-1-[(2R)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid | Ligand Info | |||||
| Structure Description | Crystal structure of DPP8 in complex with Val-BoroPro | PDB:6HP8 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [4] |
| PDB Sequence |
LEPFYVERYS
57 WSQLKKLLAD67 TRKAKAPHDF83 MFVKRNDPDG93 PHSDRIYYLA103 MSGENRENTL 113 FYSEIPKTIN123 RAAVLMLSWK133 PLLDLYSREE152 ELLRERKRIG162 TVGIASYDYH 172 QGSGTFLFQA182 GSGIYHVKDG192 GPQGFTQQPL202 RPNLVETSCP212 NIRMDPKLCP 222 ADPDWIAFIH232 SNDIWISNIV242 TREERRLTYV252 HNELANMEED262 ARSAGVATFV 272 LQEEFDRYSG282 YWWCPKAETT292 PSGGKILRIL302 YEENDESEVE312 IIHVTSPMLE 322 TRRADSFRYP332 KTGTANPKVT342 FKMSEIMIDA352 EGRIIDVIDK362 ELIQPFEILF 372 EGVEYIARAG382 WTPEGKYAWS392 ILLDRSQTRL402 QIVLISPELF412 IPVEDDVMER 422 QRLIESVPDS432 VTPLIIYEET442 TDIWINIHDI452 FHVFPQSHEE462 EIEFIFASEC 472 KTGFRHLYKI482 TSILKESKYK492 RSSGGLPAPS502 DFKCPIKEEI512 AITSGEWEVL 522 GRHGSNIQVD532 EVRRLVYFEG542 TKDSPLEHHL552 YVVSYVNPGE562 VTRLTDRGYS 572 HSCCISQHCD582 FFISKYSNQK592 NPHCVSLYKL602 SSPEDDPTCK612 TKEFWATILD 622 SAGPLPDYTP632 PEIFSFESTT642 GFTLYGMLYK652 PHDLQPGKKY662 PTVLFIYGGP 672 QVQLVNNRFK682 GVKYFRLNTL692 ASLGYVVVVI702 DNRGSCHRGL712 KFEGAFKYKM 722 GQIEIDDQVE732 GLQYLASRYD742 FIDLDRVGIH752 GWSYGGYLSL762 MALMQRSDIF 772 RVAIAGAPVT782 LWIFYDTGYT792 ERYMGHPDQN802 EQGYYLGSVA812 MQAEKFPSEP 822 NRLLLLHGFL832 DENVHFAHTS842 ILLSFLVRAG852 KPYDLQIYPQ862 ERHSIRVPES 872 GEHYELHLLH882 YLQENLGSRI892 AALKVI
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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 .GK2 or .GK22 or .GK23 or :3GK2;style chemicals stick;color identity;select .A:160 or .A:275 or .A:276 or .A:669 or .A:673 or .A:754 or .A:755 or .A:756 or .A:781 or .A:784 or .A:787 or .A:791 or .A:835 or .A:836 or .A:865; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-[3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-ethyl-2-formylbutanamide | Ligand Info | |||||
| Structure Description | Crystal structure of DPP8 in complex with a 4-oxo-b-lactam based inhibitor, L84 | PDB:7OZ7 | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [3] |
| PDB Sequence |
LEPFYVERYS
57 WSQLKKLLAD67 TRKYHAKAPH81 DFMFVKRNDP91 DGPHSDRIYY101 LAMSNRENTL 113 FYSEIPKTIN123 RAAVLMLSWK133 PLLDLFQIAS168 YDYHQGSGTF178 LFQAGSGIYH 188 VKDGGPQGFT198 QQPLRPNLVE208 TSCPNIRMDP218 KLCPADPDWI228 AFIHSNDIWI 238 SNIVTREERR248 LTYVHNELAN258 MEEDARSAGV268 ATFVLQEEFD278 RYSGYWWCPK 288 AETTPSGGKI298 LRILYEENDE308 SEVEIIHVTD327 SFRYPKTGTA337 NPKVTFKMSE 347 IMIDAEGRII357 DVIDKELIQP367 FEILFEGVEY377 IARAGWTPEG387 KYAWSILLDR 397 SQTRLQIVLI407 SPELFIPVED417 DVMERQRLIE427 SVPDSVTPLI437 IYEETTDIWI 447 NIHDIFHVFP457 QSHEEEIEFI467 FASECKTGFR477 HLYKITSILK487 ESKYKRSSGG 497 LPAPSDFKCP507 IKEEIAITSG517 EWEVLGRHGS527 NIQVDEVRRL537 VYFEGTKDSP 547 LEHHLYVVSY557 VNPGEVTRLT567 DRGYSHSCCI577 SQHCDFFISK587 YSNQKNPHCV 597 SLYKLSSPED607 DPTCKTKEFW617 ATILDSAGPL627 PDYTPPEIFS637 FESTTGFTLY 647 GMLYKPHDLQ657 PGKKYPTVLF667 IYGGPQVQLV677 NNRFKGVKYF687 RLNTLASLGY 697 VVVVIDNRGS707 CHRGLKFEGA717 FKYKMGQIEI727 DDQVEGLQYL737 ASRYDFIDLD 747 RVGIHGWSYG757 GYLSLMALMQ767 RSDIFRVAIA777 GAPVTLWIFY787 DTGYTERYMG 797 HPDQNEQGYY807 LGSVAMQAEK817 FPSEPNRLLL827 LHGFLDENVH837 FAHTSILLSF 847 LVRAGKPYDL857 QIYPQVPESG873 EHYELHLLHY883 LQENLGSRIA893 ALKV |
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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 .MQ2 or .MQ22 or .MQ23 or :3MQ2;style chemicals stick;color identity;select .A:667 or .A:669 or .A:685 or .A:686 or .A:688 or .A:689 or .A:692 or .A:752 or .A:754 or .A:755 or .A:779 or .A:833 or .A:835 or .A:836 or .A:876 or .A:877 or .A:880 or .A:881; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 1-[3-[[4-[(4-Bromophenyl)methyl]piperazin-1-yl]methyl]phenyl]azetidin-2-one | Ligand Info | |||||
| Structure Description | Crystal structure of DPP8 in complex with a b-lactam based inhibitor, A296.1 | PDB:7A3K | ||||
| Method | X-ray diffraction | Resolution | 2.65 Å | Mutation | No | [5] |
| PDB Sequence |
LEPFYVERYS
57 WSQLKKLLAD67 TRKMAKAPHD82 FMFVKRNDPD92 GPHSDRIYYL102 AMSGENRENT 112 LFYSEIPKTI122 NRAAVLMLSW132 KPLLDLFQGI166 ASYDYHQGSG176 TFLFQAGSGI 186 YHVKDGGPQG196 FTQQPLRPNL206 VETSCPNIRM216 DPKLCPADPD226 WIAFIHSNDI 236 WISNIVTREE246 RRLTYVHNEL256 ANMEEDARSA266 GVATFVLQEE276 FDRYSGYWWC 286 PKAETTPSGG296 KILRILYEEN306 DESEVEIIHV316 TSPMLETRRA326 DSFRYPKTGT 336 ANPKVTFKMS346 EIMIDAEGRI356 IDVIDKELIQ366 PFEILFEGVE376 YIARAGWTPE 386 GKYAWSILLD396 RSQTRLQIVL406 ISPELFIPVE416 DDVMERQRLI426 ESVPDSVTPL 436 IIYEETTDIW446 INIHDIFHVF456 PQSHEEEIEF466 IFASECKTGF476 RHLYKITSIL 486 KESKYKRSSG496 GLPAPSDFKC506 PIKEEIAITS516 GEWEVLGRHG526 SNIQVDEVRR 536 LVYFEGTKDS546 PLEHHLYVVS556 YVNPGEVTRL566 TDRGYSHSCC576 ISQHCDFFIS 586 KYSNQKNPHC596 VSLYKLSSPE606 DDPTCKTKEF616 WATILDSAGP626 LPDYTPPEIF 636 SFESTTGFTL646 YGMLYKPHDL656 QPGKKYPTVL666 FIYGGPQVQL676 VNNRFKGVKY 686 FRLNTLASLG696 YVVVVIDNRG706 SCHRGLKFEG716 AFKYKMGQIE726 IDDQVEGLQY 736 LASRYDFIDL746 DRVGIHGWSY756 GGYLSLMALM766 QRSDIFRVAI776 AGAPVTLWIF 786 YDTGYTERYM796 GHPDQNEQGY806 YLGSVAMQAE816 KFPSEPNRLL826 LLHGFLDENV 836 HFAHTSILLS846 FLVRAGKPYD856 LQIYPQERHS866 IRVPESGEHY876 ELHLLHYLQE 886 NLGSRIAALK896 V
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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 .QX8 or .QX82 or .QX83 or :3QX8;style chemicals stick;color identity;select .C:667 or .C:685 or .C:686 or .C:688 or .C:689 or .C:692 or .C:752 or .C:754 or .C:755 or .C:779 or .C:830 or .C:833 or .C:863 or .C:865 or .C:866 or .C:867 or .C:876 or .C:877 or .C:880 or .C:881; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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PHE667
3.904
LYS685
3.742
TYR686
3.901
ARG688
3.365
LEU689
3.950
LEU692
4.606
HIS752
4.492
TRP754
3.281
SER755
4.317
ALA779
4.098
|
|||||
| Ligand Name: N-[3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]phenyl]-4-formyloxane-4-carboxamide | Ligand Info | |||||
| Structure Description | Crystal structure of DPP8 in complex with a 4-oxo-b-lactam based inhibitor, B115 | PDB:7AYR | ||||
| Method | X-ray diffraction | Resolution | 2.69 Å | Mutation | No | [3] |
| PDB Sequence |
LEPFYVERYS
57 WSQLKKLLAD67 TRKAKAPHDF83 MFVKRNDPDG93 PHSDRIYYLA103 MSNRENTLFY 115 SEIPKTINRA125 AVLMLSWKPL135 LDLFQIASYD170 YHQGSGTFLF180 QAGSGIYHVK 190 DGGPQGFTQQ200 PLRPNLVETS210 CPNIRMDPKL220 CPADPDWIAF230 IHSNDIWISN 240 IVTREERRLT250 YVHNELANME260 EDARSAGVAT270 FVLQEEFDRY280 SGYWWCPKAE 290 TTPSGGKILR300 ILYEENDESE310 VEIIHVTDSF329 RYPKTGTANP339 KVTFKMSEIM 349 IDAEGRIIDV359 IDKELIQPFE369 ILFEGVEYIA379 RAGWTPEGKY389 AWSILLDRSQ 399 TRLQIVLISP409 ELFIPVEDDV419 MERQRLIESV429 PDSVTPLIIY439 EETTDIWINI 449 HDIFHVFPQS459 HEEEIEFIFA469 SECKTGFRHL479 YKITSILKES489 KYKRSSGGLP 499 APSDFKCPIK509 EEIAITSGEW519 EVLGRHGSNI529 QVDEVRRLVY539 FEGTKDSPLE 549 HHLYVVSYVN559 PGEVTRLTDR569 GYSHSCCISQ579 HCDFFISKYS589 NQKNPHCVSL 599 YKLSSPEDDP609 TCKTKEFWAT619 ILDSAGPLPD629 YTPPEIFSFE639 STTGFTLYGM 649 LYKPHDLQPG659 KKYPTVLFIY669 GGPQVQLVNN679 RFKGVKYFRL689 NTLASLGYVV 699 VVIDNRGSCH709 RGLKFEGAFK719 YKMGQIEIDD729 QVEGLQYLAS739 RYDFIDLDRV 749 GIHGWSYGGY759 LSLMALMQRS769 DIFRVAIAGA779 PVTLWIFYDT789 GYTERYMGHP 799 DQNEQGYYLG809 SVAMQAEKFP819 SEPNRLLLLH829 GFLDENVHFA839 HTSILLSFLV 849 RAGKPYDLQI859 YPQVPESGEH875 YELHLLHYLQ885 ENLGSRIAAL895 KV |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .S9W or .S9W2 or .S9W3 or :3S9W;style chemicals stick;color identity;select .A:667 or .A:669 or .A:685 or .A:686 or .A:688 or .A:689 or .A:692 or .A:752 or .A:754 or .A:755 or .A:779 or .A:833 or .A:835 or .A:836 or .A:876 or .A:877 or .A:880 or .A:881; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 1-[3-(7,8-dihydro-5~{H}-[1,3]dioxolo[4,5-g]isoquinolin-6-ylmethyl)phenyl]-3,3-diethyl-azetidine-2,4-dione | Ligand Info | |||||
| Structure Description | Crystal structure of DPP8 in complex with a 4-oxo-b-lactam based inhibitor, 91 | PDB:7A3G | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [3] |
| PDB Sequence |
PKLEPFYVER
55 YSWSQLKKLL65 ADTRKYHGYM75 MAKAPHDFMF85 VKRNDPDGPH95 SDRIYYLAMS 105 GENRENTLFY115 SEIPKTINRA125 AVLMLSWKPL135 LDLFVGIASY169 DYHQGSGTFL 179 FQAGSGIYHV189 KDGGPQGFTQ199 QPLRPNLVET209 SCPNIRMDPK219 LCPADPDWIA 229 FIHSNDIWIS239 NIVTREERRL249 TYVHNELANM259 EEDARSAGVA269 TFVLQEEFDR 279 YSGYWWCPKA289 ETTPSGGKIL299 RILYEENDES309 EVEIIHVTSP319 MLETRRADSF 329 RYPKTGTANP339 KVTFKMSEIM349 IDAEGRIIDV359 IDKELIQPFE369 ILFEGVEYIA 379 RAGWTPEGKY389 AWSILLDRSQ399 TRLQIVLISP409 ELFIPVEDDV419 MERQRLIESV 429 PDSVTPLIIY439 EETTDIWINI449 HDIFHVFPQS459 HEEEIEFIFA469 SECKTGFRHL 479 YKITSILKES489 KYKRSSGGLP499 APSDFKCPIK509 EEIAITSGEW519 EVLGRHGSNI 529 QVDEVRRLVY539 FEGTKDSPLE549 HHLYVVSYVN559 PGEVTRLTDR569 GYSHSCCISQ 579 HCDFFISKYS589 NQKNPHCVSL599 YKLSSPEDDP609 TCKTKEFWAT619 ILDSAGPLPD 629 YTPPEIFSFE639 STTGFTLYGM649 LYKPHDLQPG659 KKYPTVLFIY669 GGPQVQLVNN 679 RFKGVKYFRL689 NTLASLGYVV699 VVIDNRGSCH709 RGLKFEGAFK719 YKMGQIEIDD 729 QVEGLQYLAS739 RYDFIDLDRV749 GIHGWSYGGY759 LSLMALMQRS769 DIFRVAIAGA 779 PVTLWIFYDT789 GYTERYMGHP799 DQNEQGYYLG809 SVAMQAEKFP819 SEPNRLLLLH 829 GFLDENVHFA839 HTSILLSFLV849 RAGKPYDLQI859 YPQERHSIRV869 PESGEHYELH 879 LLHYLQENLG889 SRIAALKV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QXT or .QXT2 or .QXT3 or :3QXT;style chemicals stick;color identity;select .B:667 or .B:669 or .B:674 or .B:676 or .B:685 or .B:686 or .B:688 or .B:689 or .B:692 or .B:752 or .B:753 or .B:754 or .B:876 or .B:877 or .B:880 or .B:881; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: 2-ethyl-2-formyl-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]butanamide | Ligand Info | |||||
| Structure Description | Crystal structure of DPP8 in complex with a 4-oxo-b-lactam based inhibitor, A241 | PDB:7A3L | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [3] |
| PDB Sequence |
LEPFYVERYS
57 WSQLKKLLAD67 TRKYHGYMMA77 KAPHDFMFVK87 RNDPDGPHSD97 RIYYLAMSGE 107 NRENTLFYSE117 IPKTINRAAV127 LMLSWKPLLD137 LFQATLDYGM147 YSREEELLRE 157 RKRIGTVGIA167 SYDYHQGSGT177 FLFQAGSGIY187 HVKDGGPQGF197 TQQPLRPNLV 207 ETSCPNIRMD217 PKLCPADPDW227 IAFIHSNDIW237 ISNIVTREER247 RLTYVHNELA 257 NMEEDARSAG267 VATFVLQEEF277 DRYSGYWWCP287 KAETTPSGGK297 ILRILYEEND 307 ESEVEIIHVT317 SPMLETRRAD327 SFRYPKTGTA337 NPKVTFKMSE347 IMIDAEGRII 357 DVIDKELIQP367 FEILFEGVEY377 IARAGWTPEG387 KYAWSILLDR397 SQTRLQIVLI 407 SPELFIPVED417 DVMERQRLIE427 SVPDSVTPLI437 IYEETTDIWI447 NIHDIFHVFP 457 QSHEEEIEFI467 FASECKTGFR477 HLYKITSILK487 ESKYKRSSGG497 LPAPSDFKCP 507 IKEEIAITSG517 EWEVLGRHGS527 NIQVDEVRRL537 VYFEGTKDSP547 LEHHLYVVSY 557 VNPGEVTRLT567 DRGYSHSCCI577 SQHCDFFISK587 YSNQKNPHCV597 SLYKLSSPED 607 DPTCKTKEFW617 ATILDSAGPL627 PDYTPPEIFS637 FESTTGFTLY647 GMLYKPHDLQ 657 PGKKYPTVLF667 IYGGPQVQLV677 NNRFKGVKYF687 RLNTLASLGY697 VVVVIDNRGS 707 CHRGLKFEGA717 FKYKMGQIEI727 DDQVEGLQYL737 ASRYDFIDLD747 RVGIHGWSYG 757 GYLSLMALMQ767 RSDIFRVAIA777 GAPVTLWIFY787 DTGYTERYMG797 HPDQNEQGYY 807 LGSVAMQAEK817 FPSEPNRLLL827 LHGFLDENVH837 FAHTSILLSF847 LVRAGKPYDL 857 QIYPQERHSI867 RVPESGEHYE877 LHLLHYLQEN887 LGSRIAALKV897 |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QXN or .QXN2 or .QXN3 or :3QXN;style chemicals stick;color identity;select .A:275 or .A:276 or .A:525 or .A:669 or .A:673 or .A:674 or .A:754 or .A:755 or .A:756 or .A:781 or .A:784 or .A:787 or .A:791 or .A:835 or .A:836 or .A:865; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: N-[3,5-bis[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-ethyl-2-formylbutanamide | Ligand Info | |||||
| Structure Description | Crystal structure of DPP8 in complex with a 4-oxo-b-lactam based inhibitor, LMC375 | PDB:7A3I | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [6] |
| PDB Sequence |
LEPFYVERYS
57 WSQLKKLLAD67 TRKYHGYMMA77 KAPHDFMFVK87 RNDPDGPHSD97 RIYYLAMSGE 107 NRENTLFYSE117 IPKTINRAAV127 LMLSWKPLLD137 LFQVGIASYD170 YHQGSGTFLF 180 QAGSGIYHVK190 DGGPQGFTQQ200 PLRPNLVETS210 CPNIRMDPKL220 CPADPDWIAF 230 IHSNDIWISN240 IVTREERRLT250 YVHNELANME260 EDARSAGVAT270 FVLQEEFDRY 280 SGYWWCPKAE290 TTPSGGKILR300 ILYEENDESE310 VEIIHFRYPK333 TGTANPKVTF 343 KMSEIMIDAE353 GRIIDVIDKE363 LIQPFEILFE373 GVEYIARAGW383 TPEGKYAWSI 393 LLDRSQTRLQ403 IVLISPELFI413 PVEDDVMERQ423 RLIESVPDSV433 TPLIIYEETT 443 DIWINIHDIF453 HVFPQSHEEE463 IEFIFASECK473 TGFRHLYKIT483 SILKESKYKR 493 SSGGLPAPSD503 FKCPIKEEIA513 ITSGEWEVLG523 RHGSNIQVDE533 VRRLVYFEGT 543 KDSPLEHHLY553 VVSYVNPGEV563 TRLTDRGYSH573 SCCISQHCDF583 FISKYSNQKN 593 PHCVSLYKLS603 SPEDDPTCKT613 KEFWATILDS623 AGPLPDYTPP633 EIFSFESTTG 643 FTLYGMLYKP653 HDLQPGKKYP663 TVLFIYGGPQ673 VQLVNNRFKG683 VKYFRLNTLA 693 SLGYVVVVID703 NRGSCHRGLK713 FEGAFKYKMG723 QIEIDDQVEG733 LQYLASRYDF 743 IDLDRVGIHG753 WSYGGYLSLM763 ALMQRSDIFR773 VAIAGAPVTL783 WIFYDTGYTE 793 RYMGHPDQNE803 QGYYLGSVAM813 QAEKFPSEPN823 RLLLLHGFLD833 ENVHFAHTSI 843 LLSFLVRAGK853 PYDLQIYPQP870 ESGEHYELHL880 LHYLQENLGS890 RIAALKV |
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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 .QXH or .QXH2 or .QXH3 or :3QXH;style chemicals stick;color identity;select .A:74 or .A:667 or .A:669 or .A:685 or .A:686 or .A:688 or .A:689 or .A:692 or .A:752 or .A:754 or .A:755 or .A:779 or .A:833 or .A:835 or .A:836 or .A:860 or .A:861 or .A:862 or .A:870 or .A:872 or .A:873 or .A:876 or .A:877 or .A:880 or .A:881; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
TYR74
4.072
PHE667
3.753
TYR669
4.909
LYS685
3.736
TYR686
3.859
ARG688
3.204
LEU689
3.573
LEU692
4.458
HIS752
4.589
TRP754
3.503
SER755
1.445
ALA779
3.821
ASP833
3.852
|
|||||
| Ligand Name: N-[3-(7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ylmethyl)phenyl]-2-ethyl-2-formylbutanamide | Ligand Info | |||||
| Structure Description | Crystal structure of DPP8 in complex with a 4-oxo-b-lactam based inhibitor, 91 | PDB:7A3G | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [3] |
| PDB Sequence |
PKLEPFYVER
55 YSWSQLKKLL65 ADTRKYHGYM75 MAKAPHDFMF85 VKRNDPDGPH95 SDRIYYLAMS 105 GENRENTLFY115 SEIPKTINRA125 AVLMLSWKPL135 LDLFVGIASY169 DYHQGSGTFL 179 FQAGSGIYHV189 KDGGPQGFTQ199 QPLRPNLVET209 SCPNIRMDPK219 LCPADPDWIA 229 FIHSNDIWIS239 NIVTREERRL249 TYVHNELANM259 EEDARSAGVA269 TFVLQEEFDR 279 YSGYWWCPKA289 ETTPSGGKIL299 RILYEENDES309 EVEIIHVTSP319 MLETRRADSF 329 RYPKTGTANP339 KVTFKMSEIM349 IDAEGRIIDV359 IDKELIQPFE369 ILFEGVEYIA 379 RAGWTPEGKY389 AWSILLDRSQ399 TRLQIVLISP409 ELFIPVEDDV419 MERQRLIESV 429 PDSVTPLIIY439 EETTDIWINI449 HDIFHVFPQS459 HEEEIEFIFA469 SECKTGFRHL 479 YKITSILKES489 KYKRSSGGLP499 APSDFKCPIK509 EEIAITSGEW519 EVLGRHGSNI 529 QVDEVRRLVY539 FEGTKDSPLE549 HHLYVVSYVN559 PGEVTRLTDR569 GYSHSCCISQ 579 HCDFFISKYS589 NQKNPHCVSL599 YKLSSPEDDP609 TCKTKEFWAT619 ILDSAGPLPD 629 YTPPEIFSFE639 STTGFTLYGM649 LYKPHDLQPG659 KKYPTVLFIY669 GGPQVQLVNN 679 RFKGVKYFRL689 NTLASLGYVV699 VVIDNRGSCH709 RGLKFEGAFK719 YKMGQIEIDD 729 QVEGLQYLAS739 RYDFIDLDRV749 GIHGWSYGGY759 LSLMALMQRS769 DIFRVAIAGA 779 PVTLWIFYDT789 GYTERYMGHP799 DQNEQGYYLG809 SVAMQAEKFP819 SEPNRLLLLH 829 GFLDENVHFA839 HTSILLSFLV849 RAGKPYDLQI859 YPQERHSIRV869 PESGEHYELH 879 LLHYLQENLG889 SRIAALKV
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QXQ or .QXQ2 or .QXQ3 or :3QXQ;style chemicals stick;color identity;select .B:275 or .B:276 or .B:277 or .B:278 or .B:380 or .B:449 or .B:524 or .B:525 or .B:669 or .B:673 or .B:674 or .B:754 or .B:755 or .B:756 or .B:781 or .B:784 or .B:787 or .B:791 or .B:835 or .B:836 or .B:865; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
GLU275
3.236
GLU276
3.426
PHE277
3.139
ASP278
3.249
ARG380
3.819
ILE449
3.519
ARG524
3.073
HIS525
3.308
TYR669
2.789
GLN673
3.505
VAL674
4.246
|
|||||
| Ligand Name: 2-ethyl-2-formyl-N-[3-[[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methyl]phenyl]butanamide | Ligand Info | |||||
| Structure Description | Crystal structure of DPP8 in complex with a 4-oxo-b-lactam based inhibitor, A272 | PDB:7A3J | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [3] |
| PDB Sequence |
LEPFYVERYS
57 WSQLKKLLAD67 TRAKAPHDFM84 FVKRNDPDGP94 HSDRIYYLAM104 SGENRENTLF 114 YSEIPKTINR124 AAVLMLSWKP134 LLDLFQVGIA167 SYDYHQGSGT177 FLFQAGSGIY 187 HVKDGGPQGF197 TQQPLRPNLV207 ETSCPNIRMD217 PKLCPADPDW227 IAFIHSNDIW 237 ISNIVTREER247 RLTYVHNELA257 NMEEDARSAG267 VATFVLQEEF277 DRYSGYWWCP 287 KAETTPSGGK297 ILRILYEEND307 ESEVEIIHVT317 SPMLETRRAD327 SFRYPKTGTA 337 NPKVTFKMSE347 IMIDAEGRII357 DVIDKELIQP367 FEILFEGVEY377 IARAGWTPEG 387 KYAWSILLDR397 SQTRLQIVLI407 SPELFIPVED417 DVMERQRLIE427 SVPDSVTPLI 437 IYEETTDIWI447 NIHDIFHVFP457 QSHEEEIEFI467 FASECKTGFR477 HLYKITSILK 487 ESKYKRSSGG497 LPAPSDFKCP507 IKEEIAITSG517 EWEVLGRHGS527 NIQVDEVRRL 537 VYFEGTKDSP547 LEHHLYVVSY557 VNPGEVTRLT567 DRGYSHSCCI577 SQHCDFFISK 587 YSNQKNPHCV597 SLYKLSSPED607 DPTCKTKEFW617 ATILDSAGPL627 PDYTPPEIFS 637 FESTTGFTLY647 GMLYKPHDLQ657 PGKKYPTVLF667 IYGGPQVQLV677 NNRFKGVKYF 687 RLNTLASLGY697 VVVVIDNRGS707 CHRGLKFEGA717 FKYKMGQIEI727 DDQVEGLQYL 737 ASRYDFIDLD747 RVGIHGWSYG757 GYLSLMALMQ767 RSDIFRVAIA777 GAPVTLWIFY 787 DTGYTERYMG797 HPDQNEQGYY807 LGSVAMQAEK817 FPSEPNRLLL827 LHGFLDENVH 837 FAHTSILLSF847 LVRAGKPYDL857 QIYPQERHSI867 RVPESGEHYE877 LHLLHYLQEN 887 LGSRIAALKV897
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .QXK or .QXK2 or .QXK3 or :3QXK;style chemicals stick;color identity;select .C:667 or .C:669 or .C:685 or .C:686 or .C:688 or .C:689 or .C:692 or .C:752 or .C:754 or .C:755 or .C:779 or .C:833 or .C:835 or .C:836 or .C:865 or .C:866 or .C:867 or .C:876 or .C:877 or .C:880 or .C:881; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
PHE667
3.370
TYR669
4.899
LYS685
3.487
TYR686
4.325
ARG688
3.345
LEU689
3.608
LEU692
3.708
HIS752
3.767
TRP754
3.556
SER755
1.455
ALA779
3.642
|
|||||
| Ligand Name: (2S,4S)-1-[(2S)-2-amino-2-cyclohexylacetyl]-4-fluoropyrrolidine-2-carbonitrile | Ligand Info | |||||
| Structure Description | DPP8 IN COMPLEX WITH LIGAND ICeD-1 | PDB:7SVO | ||||
| Method | X-ray diffraction | Resolution | 2.58 Å | Mutation | No | [7] |
| PDB Sequence |
KLEPFYVERY
56 SWSQLKKLLA66 DTRKYHGYMM76 AKAPHDFMFV86 KRNDPDGPHS96 DRIYYLAMSG 106 ENRENTLFYS116 EIPKTINRAA126 VLMLSWKPLL136 DLLDYGMYSR150 EEELLRERKR 160 IGTVGIASYD170 YHQGSGTFLF180 QAGSGIYHVK190 DGGPQGFTQQ200 PLRPNLVETS 210 CPNIRMDPKL220 CPADPDWIAF230 IHSNDIWISN240 IVTREERRLT250 YVHNELANME 260 EDARSAGVAT270 FVLQEEFDRY280 SGYWWCPKAE290 TTPSGGKILR300 ILYEENDESE 310 VEIIHVTSPM320 LETRRADSFR330 YPKTGTANPK340 VTFKMSEIMI350 DAEGRIIDVI 360 DKELIQPFEI370 LFEGVEYIAR380 AGWTPEGKYA390 WSILLDRSQT400 RLQIVLISPE 410 LFIPVEDDVM420 ERQRLIESVP430 DSVTPLIIYE440 ETTDIWINIH450 DIFHVFPQSH 460 EEEIEFIFAS470 ECKTGFRHLY480 KITSILKESK490 YKRSSGGLPA500 PSDFKCPIKE 510 EIAITSGEWE520 VLGRHGSNIQ530 VDEVRRLVYF540 EGTKDSPLEH550 HLYVVSYVNP 560 GEVTRLTDRG570 YSHSCCISQH580 CDFFISKYSN590 QKNPHCVSLY600 KLSSPEDDPT 610 CKTKEFWATI620 LDSAGPLPDY630 TPPEIFSFES640 TTGFTLYGML650 YKPHDLQPGK 660 KYPTVLFIYG670 GPQVQLVNNR680 FKGVKYFRLN690 TLASLGYVVV700 VIDNRGSCHR 710 GLKFEGAFKY720 KMGQIEIDDQ730 VEGLQYLASR740 YDFIDLDRVG750 IHGWSYGGYL 760 SLMALMQRSD770 IFRVAIAGAP780 VTLWIFYDTG790 YTERYMGHPD800 QNEQGYYLGS 810 VAMQAEKFPS820 EPNRLLLLHG830 FLDENVHFAH840 TSILLSFLVR850 AGKPYDLQIY 860 PQERHSIRVP870 ESGEHYELHL880 LHYLQENLGS890 RIAALKVI
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CW8 or .CW82 or .CW83 or :3CW8;style chemicals stick;color identity;select .A:160 or .A:275 or .A:276 or .A:669 or .A:672 or .A:673 or .A:674 or .A:754 or .A:755 or .A:756 or .A:781 or .A:784 or .A:787 or .A:791 or .A:835 or .A:836 or .A:865; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| Ligand Name: (2S)-2-amino-1-(1,3-dihydro-2H-isoindol-2-yl)-2-[(1r,4S)-4-(pyrrolidin-1-yl)cyclohexyl]ethan-1-one | Ligand Info | |||||
| Structure Description | DPP8 IN COMPLEX WITH LIGAND ICeD-2 | PDB:7SVM | ||||
| Method | X-ray diffraction | Resolution | 2.69 Å | Mutation | No | [7] |
| PDB Sequence |
KLEPFYVERY
56 SWSQLKKLLA66 DTRKYHGYMM76 AKAPHDFMFV86 KRNDPDGPHS96 DRIYYLAMSG 106 ENRENTLFYS116 EIPKTINRAA126 VLMLSWKPLL136 DLFQATLDYG146 MYSREEELLR 156 ERKRIGTVGI166 ASYDYHQGSG176 TFLFQAGSGI186 YHVKDGGPQG196 FTQQPLRPNL 206 VETSCPNIRM216 DPKLCPADPD226 WIAFIHSNDI236 WISNIVTREE246 RRLTYVHNEL 256 ANMEEDARSA266 GVATFVLQEE276 FDRYSGYWWC286 PKAETTPSGG296 KILRILYEEN 306 DESEVEIIHV316 TSPMLETRRA326 DSFRYPKTGT336 ANPKVTFKMS346 EIMIDAEGRI 356 IDVIDKELIQ366 PFEILFEGVE376 YIARAGWTPE386 GKYAWSILLD396 RSQTRLQIVL 406 ISPELFIPVE416 DDVMERQRLI426 ESVPDSVTPL436 IIYEETTDIW446 INIHDIFHVF 456 PQSHEEEIEF466 IFASECKTGF476 RHLYKITSIL486 KESKYKRSSG496 GLPAPSDFKC 506 PIKEEIAITS516 GEWEVLGRHG526 SNIQVDEVRR536 LVYFEGTKDS546 PLEHHLYVVS 556 YVNPGEVTRL566 TDRGYSHSCC576 ISQHCDFFIS586 KYSNQKNPHC596 VSLYKLSSPE 606 DDPTCKTKEF616 WATILDSAGP626 LPDYTPPEIF636 SFESTTGFTL646 YGMLYKPHDL 656 QPGKKYPTVL666 FIYGGPQVQL676 VNNRFKGVKY686 FRLNTLASLG696 YVVVVIDNRG 706 SCHRGLKFEG716 AFKYKMGQIE726 IDDQVEGLQY736 LASRYDFIDL746 DRVGIHGWSY 756 GGYLSLMALM766 QRSDIFRVAI776 AGAPVTLWIF786 YDTGYTERYM796 GHPDQNEQGY 806 YLGSVAMQAE816 KFPSEPNRLL826 LLHGFLDENV836 HFAHTSILLS846 FLVRAGKPYD 856 LQIYPQERHS866 IRVPESGEHY876 ELHLLHYLQE886 NLGSRIAALK896 VI |
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .D06 or .D062 or .D063 or :3D06;style chemicals stick;color identity;select .A:137 or .A:140 or .A:141 or .A:142 or .A:143 or .A:145 or .A:160 or .A:184 or .A:185 or .A:187 or .A:203 or .A:204 or .A:206 or .A:275 or .A:276 or .A:525 or .A:667 or .A:669 or .A:672 or .A:673 or .A:674 or .A:685 or .A:686 or .A:688 or .A:689 or .A:692 or .A:747 or .A:748 or .A:752 or .A:754 or .A:755 or .A:756 or .A:759 or .A:773 or .A:779 or .A:780 or .A:781 or .A:784 or .A:787 or .A:791 or .A:803 or .A:804 or .A:807 or .A:813 or .A:816 or .A:835 or .A:836 or .A:847 or .A:864 or .A:865 or .A:866 or .A:867 or .A:876 or .A:880 or .A:887 or .A:888 or .A:893 or .A:894 or .A:897 or .A:898; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP137
4.624
GLN140
4.596
ALA141
3.495
THR142
3.185
LEU143
3.223
TYR145
4.299
ARG160
3.005
SER184
3.616
GLY185
4.885
TYR187
3.400
ARG203
4.064
PRO204
3.731
LEU206
4.596
GLU275
2.738
GLU276
2.813
HIS525
3.410
PHE667
3.916
TYR669
3.460
PRO672
4.973
GLN673
3.459
VAL674
3.420
LYS685
3.267
TYR686
4.004
ARG688
3.620
LEU689
3.294
LEU692
4.870
ASP747
3.290
ARG748
3.465
HIS752
4.330
TRP754
3.397
SER755
3.234
TYR756
3.470
TYR759
4.108
ARG773
3.570
ALA779
3.926
PRO780
4.497
VAL781
3.438
TRP784
3.746
TYR787
2.807
TYR791
3.517
GLU803
2.883
GLN804
3.512
TYR807
3.773
MET813
3.483
GLU816
4.880
ASN835
2.866
VAL836
3.673
PHE847
3.934
ARG864
4.255
HIS865
3.403
SER866
3.227
ILE867
3.617
TYR876
2.989
LEU880
3.713
ASN887
3.922
LEU888
3.593
ALA893
3.791
ALA894
3.400
VAL897
3.602
ILE898
4.398
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structures and mechanism of dipeptidyl peptidases 8 and 9, important players in cellular homeostasis and cancer. Proc Natl Acad Sci U S A. 2018 Feb 13;115(7):E1437-E1445. | ||||
| REF 2 | Aerosol-based ligand soaking of reservoir-free protein crystals. J Appl Crystallogr. 2021 May 28;54(Pt 3):895-902. | ||||
| REF 3 | Chemoproteomics-Enabled Identification of 4-Oxo-beta-Lactams as Inhibitors of Dipeptidyl Peptidases 8 and 9. Angew Chem Int Ed Engl. 2022 Nov 21;61(47):e202210498. | ||||
| REF 4 | Improvement of Protein Crystal Diffraction Using Post-Crystallization Methods: Infrared Laser Radiation Controls Crystal Order | ||||
| REF 5 | Discovery and Development of 4-Oxo-beta-Lactams as Novel Inhibitors of Dipeptidyl Peptidases 8 and 9 | ||||
| REF 6 | Discovery and Development of 4-Oxo-beta-Lactams as Novel Inhibitors of Dipeptidyl Peptidases 8 and 9 | ||||
| REF 7 | A Phenotypic Screen Identifies Potent DPP9 Inhibitors Capable of Killing HIV-1 Infected Cells. ACS Chem Biol. 2022 Sep 16;17(9):2595-2604. | ||||
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