Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T26457 | Target Info | |||
| Target Name | Integrin beta-3 (ITGB3) | ||||
| Synonyms | GPIIIa; GP3A; CD61 | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | ITGB3 | ||||
| Biochemical Class | Integrin | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Tirofiban | Ligand Info | |||
| Canonical SMILES | CCCCS(=O)(=O)NC(CC1=CC=C(C=C1)OCCCCC2CCNCC2)C(=O)O | ||||
| InChI | 1S/C22H36N2O5S/c1-2-3-16-30(27,28)24-21(22(25)26)17-19-7-9-20(10-8-19)29-15-5-4-6-18-11-13-23-14-12-18/h7-10,18,21,23-24H,2-6,11-17H2,1H3,(H,25,26)/t21-/m0/s1 | ||||
| InChIKey | COKMIXFXJJXBQG-NRFANRHFSA-N | ||||
| PubChem Compound ID | 60947 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 7TD8 Integrin alaphIIBbeta3 complex with Tirofiban | ||||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [1] |
| PDB Sequence |
GPNICTTRGV
10 SSCQQCLAVS20 PMCAWCSDEA30 LPLGSPRCDL40 KENLLKDNCA50 PESIEFPVSE 60 ARVLEDRPLS70 DKGSGDSSQV80 TQVSPQRIAL90 RLRPDDSKNF100 SIQVRQVEDY 110 PVDIYYLMDL120 SYSMKDDLWS130 IQNLGTKLAT140 QMRKLTSNLR150 IGFGAFVDKP 160 VSPYMYISPP170 EALENPCYDM180 KTTCLPMFGY190 KHVLTLTDQV200 TRFNEEVKKQ 210 SVSRNRDAPE220 GGFDAIMQAT230 VCDEKIGWRN240 DASHLLVFTT250 DAKTHIALDG 260 RLAGIVQPND270 GQCHVGSDNH280 YSASTTMDYP290 SLGLMTEKLS300 QKNINLIFAV 310 TENVVNLYQN320 YSELIPGTTV330 GVLSMDSSNV340 LQLIVDAYGK350 IRSKVELEVR 360 DLPEELSLSF370 NATCLNNEVI380 PGLKSCMGLK390 IGDTVSFSIE400 AKVRGCPQEK 410 EKSFTIKPVG420 FKDSLIVQVT430 FDCDCACQAQ440 AEPNSHRCNN450 GNGTFECGVC 460 RCGPGW
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| PDB ID: 2VDM Re-refinement of Integrin AlphaIIbBeta3 Headpiece Bound to Antagonist Tirofiban | ||||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [2] |
| PDB Sequence |
GPNICTTRGV
10 SSCQQCLAVS20 PMCAWCSDEA30 LPLGSPRCDL40 KENLLKDNCA50 PESIEFPVSE 60 ARVLEDRPLS70 DKSQVTQVSP85 QRIALRLRPD95 DSKNFSIQVR105 QVEDYPVDIY 115 YLMDLSYSMK125 DDLWSIQNLG135 TKLATQMRKL145 TSNLRIGFGA155 FVDKPVSPYM 165 YISPPEALEN175 PCYDMKTTCL185 PMFGYKHVLT195 LTDQVTRFNE205 EVKKQSVSRN 215 RDAPEGGFDA225 IMQATVCDEK235 IGWRNDASHL245 LVFTTDAKTH255 IALDGRLAGI 265 VQPNDGQCHV275 GSDNHYSAST285 TMDYPSLGLM295 TEKLSQKNIN305 LIFAVTENVV 315 NLYQNYSELI325 PGTTVGVLSM335 DSSNVLQLIV345 DAYGKIRSKV355 ELEVRDLPEE 365 LSLSFNATCL375 NNEVIPGLKS385 CMGLKIGDTV395 SFSIEAKVRG405 CPQEKEKSFT 415 IKPVGFKDSL425 IVQVTFDCDC435 ACQAQAEPNS445 HRCNNGNGTF455 ECGVCR |
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | A general chemical principle for creating closure-stabilizing integrin inhibitors. Cell. 2022 Sep 15;185(19):3533-3550.e27. | ||||
| REF 2 | Structural basis for distinctive recognition of fibrinogen gammaC peptide by the platelet integrin alphaIIbbeta3. J Cell Biol. 2008 Aug 25;182(4):791-800. | ||||
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