Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T23471 | Target Info | |||
| Target Name | Myeloperoxidase (MPO) | ||||
| Synonyms | MPO | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | MPO | ||||
| Biochemical Class | Peroxidases | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Paroxetine | Ligand Info | |||||
| Structure Description | Glycosylation in the crystal structure of neutrophil myeloperoxidase | PDB:7OIH | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [1] |
| PDB Sequence |
TCPEQDKYRT
175 ITGMCNNRRS185 PTLGASNRAF195 VRWLPAEYED205 GFSLPYGWTP215 GVKRNGFPVA 225 LARAVSNEIV235 RFPTDQLTPD245 QERSLMFMQW255 GQLLDHDLDF265 TPEPAARVNC 281 ETSCVQQPPC291 FPLKIPPNDP301 RIKNQADCIP311 FFRSPACPGS322 NITIRNQINA 332 LTSFVDASMV342 YGSEEPLARN352 LRNMSNQLGL362 LAVNQRFQDN372 GRALLPFDNL 382 HDDPCLLTNR392 SARIPCFLAG402 DTRSSEMPEL412 TSMHTLLLRE422 HNRLATELKS 432 LNPRWDGERL442 YQEARKIVGA452 MVQIITYRDY462 LPLVLGPTAM472 RKYLPTYRSY 482 NDSVDPRIAN492 VFTNAFRYGH502 TLIQPFMFRL512 DNRYQPMEPN522 PRVPLSRVFF 532 ASWRVVLEGG542 IDPILRGLMA552 TPAKLNRQNQ562 IAVDEIRERL572 FEQVMRIGLD 582 LPALNMQRSR592 DHGLPGYNAW602 RRFCGLPQPE612 TVGQLGTVLR622 NLKLARKLME 632 QYGTPNNIDI642 WMGGVSEPLK652 RKGRVGPLLA662 CIIGTQFRKL672 RDGDRFWWEN 682 EGVFSMQQRQ692 ALAQISLPRI702 ICDNTGITTV712 SKNNIFMSNS722 YPRDFVNCST 732 LPALNLASWR742 EA
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| Ligand Name: Beta-D-Mannose | Ligand Info | |||||
| Structure Description | A Structurally Dynamic N-terminal Region Drives Function of the Staphylococcal Peroxidase Inhibitor (SPIN) | PDB:6AZP | ||||
| Method | X-ray diffraction | Resolution | 2.29 Å | Mutation | No | [2] |
| PDB Sequence |
CPEQDKYRTI
176 TGMCNNRRSP186 TLGASNRAFV196 RWLPAEYEDG206 FSLPYGWTPG216 VKRNGFPVAL 226 ARAVSNEIVR236 FPTDQLTPDQ246 ERSLMFMQWG256 QLLDHDLDFT266 PEPAARASFV 276 TGVNCETSCV286 QQPPCFPLKI296 PPNDPRIKNQ306 ADCIPFFRSP317 ACPGSNITIR 327 NQINALTSFV337 DASMVYGSEE347 PLARNLRNMS357 NQLGLLAVNQ367 RFQDNGRALL 377 PFDNLHDDPC387 LLTNRSARIP397 CFLAGDTRSS407 EMPELTSMHT417 LLLREHNRLA 427 TELKSLNPRW437 DGERLYQEAR447 KIVGAMVQII457 TYRDYLPLVL467 GPTAMRKYLP 477 TYRSYNDSVD487 PRIANVFTNA497 FRYGHTLIQP507 FMFRLDNRYQ517 PMEPNPRVPL 527 SRVFFASWRV537 VLEGGIDPIL547 RGLMATPAKL557 NRQNQIAVDE567 IRERLFEQVM 577 RIGLDLPALN587 MQRSRDHGLP597 GYNAWRRFCG607 LPQPETVGQL617 GTVLRNLKLA 627 RKLMEQYGTP637 NNIDIWMGGV647 SEPLKRKGRV657 GPLLACIIGT667 QFRKLRDGDR 677 FWWENEGVFS687 MQQRQALAQI697 SLPRIICDNT707 GITTVSKNNI717 FMSNSYPRDF 727 VNCSTLPALN737 LASWRE
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| Ligand Name: Cysteine Sulfenic Acid | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HUMAN MYELOPEROXIDASE AT 1.7 ANGSTROMS RESOLUTION | PDB:5FIW | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [3] |
| PDB Sequence |
> Chain A
CPEQDKYRTI 10 TGMCNNRRSP20 TLGASNRAFV30 RWLPAEYEDG40 FSLPYGWTPG50 VKRNGFPVAL 60 ARAVSNEIVR70 FPTDQLTPDQ80 ERSLMFMQWG90 QLLDHDLDFT100 PEPAA > Chain C NCETSCVQQP 123 PCFPLKIPPN133 DPRIKNQADC143 IPFFRSPACP154 GSNITIRNQI164 NALTSFVDAS 174 MVYGSEEPLA184 RNLRNMSNQL194 GLLAVNQRFQ204 DNGRALLPFD214 NLHDDPCLLT 224 NRSARIPCFL234 AGDTRSSEMP244 ELTSMHTLLL254 REHNRLATEL264 KSLNPRWDGE 274 RLYQEARKIV284 GAMVQIITYR294 DYLPLVLGPT304 AMRKYLPTYR314 SYNDSVDPRI 324 ANVFTNAFRY334 GHTLIQPFMF344 RLDNRYQPME354 PNPRVPLSRV364 FFASWRVVLE 374 GGIDPILRGL384 MATPAKLNRQ394 NQIAVDEIRE404 RLFEQVMRIG414 LDLPALNMQR 424 SRDHGLPGYN434 AWRRFCGLPQ444 PETVGQLGTV454 LRNLKLARKL464 MEQYGTPNNI 474 DIWMGGVSEP484 LKRKGRVGPL494 LACIIGTQFR504 KLRDGDRFWW514 ENEGVFSMQQ 524 RQALAQISLP534 RIICDNTGIT544 TVSKNNIFMS554 NSYPRDFVNC564 STLPALNLAS 574 WRE
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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 .CSO or .CSO2 or .CSO3 or :3CSO;style chemicals stick;color identity;select .A:101 or .A:102 or .A:103 or .C:148 or .C:149 or .C:151 or .C:152 or .C:161 or .C:162 or .C:163 or .C:164; 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: 2-{[3,5-Bis(Trifluoromethyl)benzyl]amino}-N-Hydroxy-6-Oxo-1,6-Dihydropyrimidine-5-Carboxamide | Ligand Info | |||||
| Structure Description | Myeloperoxidase in complex with the revesible inhibitor HX1 | PDB:4C1M | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [4] |
| PDB Sequence |
> Chain A
QDKYRTITGM 13 CNNRRSPTLG23 ASNRAFVRWL33 PAEYEDGFSL43 PYGWTPGVKR53 NGFPVALARA 63 VSNEIVRFPT73 DQLTPDQERS83 LMFMQWGQLL93 DHDLDFTPEP103 AA > Chain C VNCETSCVQQ 122 PPCFPLKIPP132 NDPRIKNQAD142 CIPFFRSPAC153 PGSNITIRNQ163 INALTSFVDA 173 SMVYGSEEPL183 ARNLRNMSNQ193 LGLLAVNQRF203 QDNGRALLPF213 DNLHDDPCLL 223 TNRSARIPCF233 LAGDTRSSEM243 PELTSMHTLL253 LREHNRLATE263 LKSLNPRWDG 273 ERLYQEARKI283 VGAMVQIITY293 RDYLPLVLGP303 TAMRKYLPTY313 RSYNDSVDPR 323 IANVFTNAFR333 YGHTLIQPFM343 FRLDNRYQPM353 EPNPRVPLSR363 VFFASWRVVL 373 EGGIDPILRG383 LMATPAKLNR393 QNQIAVDEIR403 ERLFEQVMRI413 GLDLPALNMQ 423 RSRDHGLPGY433 NAWRRFCGLP443 QPETVGQLGT453 VLRNLKLARK463 LMEQYGTPNN 473 IDIWMGGVSE483 PLKRKGRVGP493 LLACIIGTQF503 RKLRDGDRFW513 WENEGVFSMQ 523 QRQALAQISL533 PRIICDNTGI543 TTVSKNNIFM553 SNSYPRDFVN563 CSTLPALNLA 573 SWREAS
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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 .NIH or .NIH2 or .NIH3 or :3NIH;style chemicals stick;color identity;select .A:91 or .A:94 or .A:95 or .A:99 or .A:102 or .C:116 or .C:220 or .C:238 or .C:239 or .C:242 or .C:246 or .C:366 or .C:407 or .C:410 or .C:411; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-(4-Fluorobenzyl)-2-Thioxo-1,2,3,7-Tetrahydro-6h-Purin-6-One | Ligand Info | |||||
| Structure Description | Human Myeloperoxidase inactivated by TX2 | PDB:3ZS0 | ||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [5] |
| PDB Sequence |
> Chain A
CPEQDKYRTI 10 TGMCNNRRSP20 TLGASNRAFV30 RWLPAEYEDG40 FSLPYGWTPG50 VKRNGFPVAL 60 ARAVSNEIVR70 FPTDQLTPDQ80 ERSLMFMQWG90 QLLDHDLDFT100 PEPA > Chain C VNCETSCVQQ 122 PPCFPLKIPP132 NDPRIKNQAD142 CIPFFRSPAC153 PGSNITIRNQ163 INALTSFVDA 173 SMVYGSEEPL183 ARNLRNMSNQ193 LGLLAVNQRF203 QDNGRALLPF213 DNLHDDPCLL 223 TNRSARIPCF233 LAGDTRSSEM243 PELTSMHTLL253 LREHNRLATE263 LKSLNPRWDG 273 ERLYQEARKI283 VGAMVQIITY293 RDYLPLVLGP303 TAMRKYLPTY313 RSYNDSVDPR 323 IANVFTNAFR333 YGHTLIQPFM343 FRLDNRYQPM353 EPNPRVPLSR363 VFFASWRVVL 373 EGGIDPILRG383 LMATPAKLNR393 QNQIAVDEIR403 ERLFEQVMRI413 GLDLPALNMQ 423 RSRDHGLPGY433 NAWRRFCGLP443 QPETVGQLGT453 VLRNLKLARK463 LMEQYGTPNN 473 IDIWMGGVSE483 PLKRKGRVGP493 LLACIIGTQF503 RKLRDGDRFW513 WENEGVFSMQ 523 QRQALAQISL533 PRIICDNTGI543 TTVSKNNIFM553 SNSYPRDFVN563 CSTLPALNLA 573 SWREA
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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 .ZS0 or .ZS02 or .ZS03 or :3ZS0;style chemicals stick;color identity;select .A:99 or .A:102 or .C:116 or .C:145 or .C:146 or .C:147 or .C:239 or .C:242 or .C:366 or .C:406 or .C:407 or .C:411 or .C:415 or .C:417 or .C:420 or .C:424; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-(2-Methoxyethyl)-2-Thioxo-1,2,3,7-Tetrahydro-6h-Purin-6-One | Ligand Info | |||||
| Structure Description | Human Myeloperoxidase inactivated by TX5 | PDB:3ZS1 | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [5] |
| PDB Sequence |
> Chain A
CPEQDKYRTI 10 TGMCNNRRSP20 TLGASNRAFV30 RWLPAEYEDG40 FSLPYGWTPG50 VKRNGFPVAL 60 ARAVSNEIVR70 FPTDQLTPDQ80 ERSLMFMQWG90 QLLDHDLDFT100 PEPA > Chain C VNCETSCVQQ 122 PPCFPLKIPP132 NDPRIKNQAD142 CIPFFRSPAC153 PGSNITIRNQ163 INALTSFVDA 173 SMVYGSEEPL183 ARNLRNMSNQ193 LGLLAVNQRF203 QDNGRALLPF213 DNLHDDPCLL 223 TNRSARIPCF233 LAGDTRSSEM243 PELTSMHTLL253 LREHNRLATE263 LKSLNPRWDG 273 ERLYQEARKI283 VGAMVQIITY293 RDYLPLVLGP303 TAMRKYLPTY313 RSYNDSVDPR 323 IANVFTNAFR333 YGHTLIQPFM343 FRLDNRYQPM353 EPNPRVPLSR363 VFFASWRVVL 373 EGGIDPILRG383 LMATPAKLNR393 QNQIAVDEIR403 ERLFEQVMRI413 GLDLPALNMQ 423 RSRDHGLPGY433 NAWRRFCGLP443 QPETVGQLGT453 VLRNLKLARK463 LMEQYGTPNN 473 IDIWMGGVSE483 PLKRKGRVGP493 LLACIIGTQF503 RKLRDGDRFW513 WENEGVFSMQ 523 QRQALAQISL533 PRIICDNTGI543 TTVSKNNIFM553 SNSYPRDFVN563 CSTLPALNLA 573 SWREA
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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 .PVW or .PVW2 or .PVW3 or :3PVW;style chemicals stick;color identity;select .A:99 or .A:102 or .C:116 or .C:238 or .C:239 or .C:242 or .C:366 or .C:407 or .C:411 or .C:415; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-[(2r)-2-Ethoxypropyl]-2-Thioxo-1,2,3,9-Tetrahydro-6h-Purin-6-One | Ligand Info | |||||
| Structure Description | Crystal Structure of human Myeloperoxidase with covalent thioxanthine analog | PDB:4DL1 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [6] |
| PDB Sequence |
> Chain A
CPEQDKYRTI 10 TGMCNNRRSP20 TLGASNRAFV30 RWLPAEYEDG40 FSLPYGWTPG50 VKRNGFPVAL 60 ARAVSNEIVR70 FPTDQLTPDQ80 ERSLMFMQWG90 QLLDHDLDFT100 PEPA > Chain C VNCETSCVQQ 122 PPCFPLKIPP132 NDPRIKNQAD142 CIPFFRSPAC153 PGSNITIRNQ163 INALTSFVDA 173 SMVYGSEEPL183 ARNLRNMSNQ193 LGLLAVNQRF203 QDNGRALLPF213 DNLHDDPCLL 223 TNRSARIPCF233 LAGDTRSSEM243 PELTSMHTLL253 LREHNRLATE263 LKSLNPRWDG 273 ERLYQEARKI283 VGAMVQIITY293 RDYLPLVLGP303 TAMRKYLPTY313 RSYNDSVDPR 323 IANVFTNAFR333 YGHTLIQPFM343 FRLDNRYQPM353 EPNPRVPLSR363 VFFASWRVVL 373 EGGIDPILRG383 LMATPAKLNR393 QNQIAVDEIR403 ERLFEQVMRI413 GLDLPALNMQ 423 RSRDHGLPGY433 NAWRRFCGLP443 QPETVGQLGT453 VLRNLKLARK463 LMEQYGTPNN 473 IDIWMGGVSE483 PLKRKGRVGP493 LLACIIGTQF503 RKLRDGDRFW513 WENEGVFSMQ 523 QRQALAQISL533 PRIICDNTGI543 TTVSKNNIFM553 SNSYPRDFVN563 CSTLPALNLA 573 SWRE
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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 .0KY or .0KY2 or .0KY3 or :30KY;style chemicals stick;color identity;select .A:99 or .A:102 or .A:103 or .A:104 or .C:147 or .C:239 or .C:242 or .C:366 or .C:406 or .C:407 or .C:417 or .C:420; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Native glycosylation and binding of the antidepressant paroxetine in a low-resolution crystal structure of human myeloperoxidase. Acta Crystallogr D Struct Biol. 2022 Sep 1;78(Pt 9):1099-1109. | ||||
| REF 2 | A structurally dynamic N-terminal region drives function of the staphylococcal peroxidase inhibitor (SPIN). J Biol Chem. 2018 Feb 16;293(7):2260-2271. | ||||
| REF 3 | Crystal Structure of Human Myeloperoxidase at 1.7 Angstroms Resolution | ||||
| REF 4 | Potent reversible inhibition of myeloperoxidase by aromatic hydroxamates. J Biol Chem. 2013 Dec 20;288(51):36636-47. | ||||
| REF 5 | 2-thioxanthines are mechanism-based inactivators of myeloperoxidase that block oxidative stress during inflammation. J Biol Chem. 2011 Oct 28;286(43):37578-89. | ||||
| REF 6 | Deconstruction of activity-dependent covalent modification of heme in human neutrophil myeloperoxidase by multistage mass spectrometry (MS(4)). Biochemistry. 2012 Mar 13;51(10):2065-77. | ||||
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