Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T69619 | Target Info | |||
| Target Name | Membrane copper amine oxidase (AOC3) | ||||
| Synonyms | Vascular adhesion protein-1; Vascular adhesion protein 1; VAP1; VAP-1; Semicarbazide-sensitive amine oxidase; SSAO; Membrane primary amine oxidase; HPAO; Copper amine oxidase | ||||
| Target Type | Successful Target | ||||
| Gene Name | AOC3 | ||||
| Biochemical Class | CH-NH(2) donor oxidoreductase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 6-hydroxydopa quinone | Ligand Info | |||
| Canonical SMILES | C1=C(C(=CC(=O)C1=O)O)CC(C(=O)O)N | ||||
| InChI | 1S/C9H9NO5/c10-5(9(14)15)1-4-2-7(12)8(13)3-6(4)11/h2-3,5,11H,1,10H2,(H,14,15)/t5-/m0/s1 | ||||
| InChIKey | YWRFBISQAMHSIX-YFKPBYRVSA-N | ||||
| PubChem Compound ID | 123871 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4BTX Crystal structure of human vascular adhesion protein-1 in complex with pyridazinone inhibitors | ||||||
| Method | X-ray diffraction | Resolution | 2.78 Å | Mutation | No | [1] |
| PDB Sequence |
PGQSQLFADL
63 SREELTAVMR73 FLTQRLGPGL83 VDAAQARPSD93 NCVFSVELQL103 PPKAAALAHL 113 DRGSPPPARE123 ALAIVFFGRQ133 PQPNVSELVV143 GPLPHPSYMR153 DVTVERHGGP 163 LPYHRRPVLF173 QEYLDIDQMI183 FNRELPQASG193 LLHHCCFYKH203 RGRNLVTMTT 213 APRGLQSGDR223 ATWFGLYYNI233 SGAGFFLHHV243 GLELLVNHKA253 LDPARWTIQK 263 VFYQGRYYDS273 LAQLEAQFEA283 GLVNVVLIPD293 NGTGGSWSLK303 SPVPPGPAPP 313 LQFYPQGPRF323 SVQGSRVASS333 LWTFSFGLGA343 FSGPRIFDVR353 FQGERLVYEI 363 SLQEALAIYG373 GNSPAAMTTR383 YVDGGFGMGK393 YTTPLTRGVD403 CPYLATYVDW 413 HFLLESQAPK423 TIRDAFCVFE433 QNQGLPLRRH443 HSDLYSHYFG453 GLAETVLVVR 463 SMSTLLNDYV474 WDTVFHPSGA484 IEIRFYATGY494 ISSAFLFGAT504 GKYGNQVSEH 514 TLGTVHTHSA524 HFKVDLDVAG534 LENWVWAEDM544 VFVPMAVPWS554 PEHQLQRLQV 564 TRKLLEMEEQ574 AAFLVGSATP584 RYLYLASNHS594 NKWGHPRGYR604 IQMLSFAGEP 614 LPQNSSMARG624 FSWERYQLAV634 TQRKEEEPSS644 SSVFNQNDPW654 APTVDFSDFI 664 NNETIAGKDL674 VAWVTAGFLH684 IPHAEDIPNT694 VTVGNGVGFF704 LRPYNFFDED 714 PSFYSADSIY724 FRGDQDAGAC734 EVNPLACLPQ744 AAACAPDLPA754 FSHGGFSH |
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| PDB ID: 4BTW Crystal structure of human vascular adhesion protein-1 in complex with pyridazinone inhibitors | ||||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [1] |
| PDB Sequence |
THPGQSQLFA
61 DLSREELTAV71 MRFLTQRLGP81 GLVDAAQARP91 SDNCVFSVEL101 QLPPKAAALA 111 HLDRGSPPPA121 REALAIVFFG131 RQPQPNVSEL141 VVGPLPHPSY151 MRDVTVERHG 161 GPLPYHRRPV171 LFQEYLDIDQ181 MIFNRELPQA191 SGLLHHCCFY201 KHRGRNLVTM 211 TTAPRGLQSG221 DRATWFGLYY231 NISGAGFFLH241 HVGLELLVNH251 KALDPARWTI 261 QKVFYQGRYY271 DSLAQLEAQF281 EAGLVNVVLI291 PDNGTGGSWS301 LKSPVPPGPA 311 PPLQFYPQGP321 RFSVQGSRVA331 SSLWTFSFGL341 GAFSGPRIFD351 VRFQGERLVY 361 EISLQEALAI371 YGGNSPAAMT381 TRYVDGGFGM391 GKYTTPLTRG401 VDCPYLATYV 411 DWHFLLESQA421 PKTIRDAFCV431 FEQNQGLPLR441 RHHSDLYSHY451 FGGLAETVLV 461 VRSMSTLLND472 YVWDTVFHPS482 GAIEIRFYAT492 GYISSAFLFG502 ATGKYGNQVS 512 EHTLGTVHTH522 SAHFKVDLDV532 AGLENWVWAE542 DMVFVPMAVP552 WSPEHQLQRL 562 QVTRKLLEME572 EQAAFLVGSA582 TPRYLYLASN592 HSNKWGHPRG602 YRIQMLSFAG 612 EPLPQNSSMA622 RGFSWERYQL632 AVTQRKEEEP642 SSSSVFNQND652 PWAPTVDFSD 662 FINNETIAGK672 DLVAWVTAGF682 LHIPHAEDIP692 NTVTVGNGVG702 FFLRPYNFFD 712 EDPSFYSADS722 IYFRGDQDAG732 ACEVNPLACL742 PQAAACAPDL752 PAFSHGGFSH 762
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| PDB ID: 4BTY Crystal structure of human vascular adhesion protein-1 in complex with pyridazinone inhibitors | ||||||
| Method | X-ray diffraction | Resolution | 3.10 Å | Mutation | No | [1] |
| PDB Sequence |
HPGQSQLFAD
62 LSREELTAVM72 RFLTQRLGPG82 LVDAAQARPS92 DNCVFSVELQ102 LPPKAAALAH 112 LDRGSPPPAR122 EALAIVFFGR132 QPQPNVSELV142 VGPLPHPSYM152 RDVTVERHGG 162 PLPYHRRPVL172 FQEYLDIDQM182 IFNRELPQAS192 GLLHHCCFYK202 HRGRNLVTMT 212 TAPRGLQSGD222 RATWFGLYYN232 ISGAGFFLHH242 VGLELLVNHK252 ALDPARWTIQ 262 KVFYQGRYYD272 SLAQLEAQFE282 AGLVNVVLIP292 DNGTGGSWSL302 KSPVPPGPAP 312 PLQFYPQGPR322 FSVQGSRVAS332 SLWTFSFGLG342 AFSGPRIFDV352 RFQGERLVYE 362 ISLQEALAIY372 GGNSPAAMTT382 RYVDGGFGMG392 KYTTPLTRGV402 DCPYLATYVD 412 WHFLLESQAP422 KTIRDAFCVF432 EQNQGLPLRR442 HHSDLYSHYF452 GGLAETVLVV 462 RSMSTLLNDY473 VWDTVFHPSG483 AIEIRFYATG493 YISSAFLFGA503 TGKYGNQVSE 513 HTLGTVHTHS523 AHFKVDLDVA533 GLENWVWAED543 MVFVPMAVPW553 SPEHQLQRLQ 563 VTRKLLEMEE573 QAAFLVGSAT583 PRYLYLASNH593 SNKWGHPRGY603 RIQMLSFAGE 613 PLPQNSSMAR623 GFSWERYQLA633 VTQRKEEEPS643 SSSVFNQNDP653 WAPTVDFSDF 663 INNETIAGKD673 LVAWVTAGFL683 HIPHAEDIPN693 TVTVGNGVGF703 FLRPYNFFDE 713 DPSFYSADSI723 YFRGDQDAGA733 CEVNPLACLP743 QAAACAPDLP753 AFSHGGFSHN 763
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Novel pyridazinone inhibitors for vascular adhesion protein-1 (VAP-1): old target-new inhibition mode. J Med Chem. 2013 Dec 27;56(24):9837-48. | ||||
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