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 | {5-[N-(4-carbamimidoylbenzoyl)-4-nitro-L-phenylalanyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-2-yl}acetic acid | Ligand Info | |||
| Canonical SMILES | C1CN(CC2=CN(N=C21)CC(=O)O)C(=O)C(CC3=CC=C(C=C3)[N+](=O)[O-])NC(=O)C4=CC=C(C=C4)C(=N)N | ||||
| InChI | 1S/C25H25N7O6/c26-23(27)16-3-5-17(6-4-16)24(35)28-21(11-15-1-7-19(8-2-15)32(37)38)25(36)30-10-9-20-18(12-30)13-31(29-20)14-22(33)34/h1-8,13,21H,9-12,14H2,(H3,26,27)(H,28,35)(H,33,34)/t21-/m0/s1 | ||||
| InChIKey | ZQZLGBZLYCAJEL-NRFANRHFSA-N | ||||
| PubChem Compound ID | 9809459 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 7TCT Integrin alaphIIBbeta3 complex with UR2922 | ||||||
| Method | X-ray diffraction | Resolution | 2.50 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: 7UJE Integrin alaphIIBbeta3 complex with UR2922 in Mn2+ | ||||||
| Method | X-ray diffraction | Resolution | 2.50 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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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | A general chemical principle for creating closure-stabilizing integrin inhibitors. Cell. 2022 Sep 15;185(19):3533-3550.e27. | ||||
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