Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Tirofiban | Ligand Info | |||||
| Structure Description | Integrin alaphIIBbeta3 complex with Tirofiban | PDB:7TD8 | ||||
| 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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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: GR-144053 | Ligand Info | |||||
| Structure Description | Integrin alaphIIBbeta3 complex with GR144053 | PDB:7UBR | ||||
| Method | X-ray diffraction | Resolution | 2.05 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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| Ligand Name: Lamifiban | Ligand Info | |||||
| Structure Description | Integrin alaphIIBbeta3 complex with lamifiban | PDB:7UJK | ||||
| Method | X-ray diffraction | Resolution | 2.43 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NB9 or .NB92 or .NB93 or :3NB9;style chemicals stick;color identity;select .B:121 or .B:122 or .B:123 or .B:166 or .B:180 or .B:213 or .B:214 or .B:215 or .B:216 or .B:217 or .B:218 or .B:220; 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: Fradafiban | Ligand Info | |||||
| Structure Description | Integrin alaphIIBbeta3 complex with fradafiban | PDB:7UE0 | ||||
| Method | X-ray diffraction | Resolution | 2.74 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MWX or .MWX2 or .MWX3 or :3MWX;style chemicals stick;color identity;select .B:121 or .B:122 or .B:123 or .B:213 or .B:214 or .B:215 or .B:216 or .B:217 or .B:218 or .B:220; color #f3c393; 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: Roxifiban | Ligand Info | |||||
| Structure Description | Integrin alaphIIBbeta3 complex with roxifiban (Mn/Ca) | PDB:7UH8 | ||||
| Method | X-ray diffraction | Resolution | 2.75 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .N9U or .N9U2 or .N9U3 or :3N9U;style chemicals stick;color identity;select .B:121 or .B:122 or .B:123 or .B:166 or .B:213 or .B:214 or .B:215 or .B:216 or .B:217 or .B:218 or .B:220; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Lotrafiban | Ligand Info | |||||
| Structure Description | Integrin alaphIIBbeta3 complex with lotrafiban | PDB:7UDG | ||||
| Method | X-ray diffraction | Resolution | 2.80 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MWI or .MWI2 or .MWI3 or :3MWI;style chemicals stick;color identity;select .B:121 or .B:122 or .B:123 or .B:157 or .B:213 or .B:214 or .B:215 or .B:216 or .B:217 or .B:218 or .B:220; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (2S)-2-(1,3-benzothiazole-2-carbonylamino)-4-[5-(1,8-naphthyridin-2-yl)pentanoylamino]butanoic acid | Ligand Info | |||||
| Structure Description | Integrin AlphaVBeta3 ectodomain bound to antagonist TDI-4161 | PDB:6MK0 | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [2] |
| PDB Sequence |
ICTTRGVSSC
13 QQCLAVSPMC23 AWCSDEALPL33 GSPRCDLKEN43 LLKDNCAPES53 IEFPVSEARV 63 LEDRPLSDKG73 SGDSSQVTQV83 SPQRIALRLR93 PDDSKNFSIQ103 VRQVEDYPVD 113 IYYLMDLSYS123 MKDDLWSIQN133 LGTKLATQMR143 KLTSNLRIGF153 GAFVDKPVSP 163 YMYISPPEAL173 ENPCYDMKTT183 CLPMFGYKHV193 LTLTDQVTRF203 NEEVKKQSVS 213 RNRDAPEGGF223 DAIMQATVCD233 EKIGWRNDAS243 HLLVFTTDAK253 THIALDGRLA 263 GIVQPNDGQC273 HVGSDNHYSA283 STTMDYPSLG293 LMTEKLSQKN303 INLIFAVTEN 313 VVNLYQNYSE323 LIPGTTVGVL333 SMDSSNVLQL343 IVDAYGKIRS353 KVELEVRDLP 363 EELSLSFNAT373 CLNNEVIPGL383 KSCMGLKIGD393 TVSFSIEAKV403 RGCPQEKEKS 413 FTIKPVGFKD423 SLIVQVTFDC433 DCACQAQAEP443 NSHRCNNGNG453 TFECGVCRCG 463 PGWLGSQCEC473 SEEDYRPSQQ483 DECSPREGQP493 VCSQRGECLC503 GQCVCHSSDF 513 GKITGKYCEC523 DDFSCVRYKG533 EMCSGHGQCS543 CGDCLCDSDW553 TGYYCNCTTR 563 TDTCMSSNGL573 LCSGRGKCEC583 GSCVCIQPGS593 YGDTCEKCPT603 CPDACTFKKE 613 CVECKKFDRG623 ALHDENTCNR633 YCRDEIESVK643 ELKDTGKDAV653 NCTYKNEDDC 663 VVRFQYYEDS673 SGKSILYVVE683 EPECPKG
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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 .JUY or .JUY2 or .JUY3 or :3JUY;style chemicals stick;color identity;select .B:121 or .B:122 or .B:123 or .B:177 or .B:180 or .B:182 or .B:213 or .B:214 or .B:215 or .B:216 or .B:217 or .B:218 or .B:220; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-[4-[[(5S)-3-piperidin-4-yl-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid | Ligand Info | |||||
| Structure Description | Integrin alaphIIBbeta3 complex with BMS4-3 | PDB:7UDH | ||||
| Method | X-ray diffraction | Resolution | 2.00 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MWO or .MWO2 or .MWO3 or :3MWO;style chemicals stick;color identity;select .B:121 or .B:122 or .B:123 or .B:213 or .B:214 or .B:215 or .B:216 or .B:217 or .B:218 or .B:220; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (4-{[(5R)-3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}piperazin-1-yl)acetic acid | Ligand Info | |||||
| Structure Description | Integrin alaphIIBbeta3 complex with gantofiban | PDB:7UCY | ||||
| Method | X-ray diffraction | Resolution | 2.35 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MV8 or .MV82 or .MV83 or :3MV8;style chemicals stick;color identity;select .B:121 or .B:122 or .B:157 or .B:213 or .B:214 or .B:215 or .B:216 or .B:217 or .B:218 or .B:220; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: {1-[2-(4-Carbamimidoyl-benzoylamino)-propionyl]-piperidin-4-yloxy}-acetic acid | Ligand Info | |||||
| Structure Description | Integrin alphaIIbbeta3 in complex with sibrafiban | PDB:7L8P | ||||
| Method | X-ray diffraction | Resolution | 2.35 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .XQS or .XQS2 or .XQS3 or :3XQS;style chemicals stick;color identity;select .B:121 or .B:122 or .B:123 or .B:157 or .B:166 or .B:213 or .B:214 or .B:215 or .B:216 or .B:217 or .B:218 or .B:220; color #f3c393; 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-[1-[[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid | Ligand Info | |||||
| Structure Description | Integrin alaphIIBbeta3 complex with BMS4.2 | PDB:7UKT | ||||
| Method | X-ray diffraction | Resolution | 2.37 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NJF or .NJF2 or .NJF3 or :3NJF;style chemicals stick;color identity;select .B:121 or .B:122 or .B:123 or .B:213 or .B:214 or .B:215 or .B:216 or .B:217 or .B:218 or .B:220; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| 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 | |||||
| Structure Description | Integrin alaphIIBbeta3 complex with UR2922 | PDB:7TCT | ||||
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .I1F or .I1F2 or .I1F3 or :3I1F;style chemicals stick;color identity;select .B:121 or .B:122 or .B:123 or .B:157 or .B:166 or .B:213 or .B:214 or .B:215 or .B:216 or .B:217 or .B:218 or .B:220; color #f3c393; 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-[5-Oxo-7-(Piperazin-1-Yl)-5h-[1,3,4]thiadiazolo[3,2-A]pyrimidin-2-Yl]phenyl}glycinamide | Ligand Info | |||||
| Structure Description | A Novel High Affinity Integrin alphaIIbbeta3 Receptor Antagonist That Unexpectedly Displaces Mg2+ from the beta3 MIDAS | PDB:3T3M | ||||
| Method | X-ray diffraction | Resolution | 2.60 Å | Mutation | No | [3] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .RC2 or .RC22 or .RC23 or :3RC2;style chemicals stick;color identity;select .B:121 or .B:166 or .B:214 or .B:215 or .B:216 or .B:217 or .B:218 or .B:220; 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-(4-{[(5S)-3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}piperazin-1-yl)propanoic acid | Ligand Info | |||||
| Structure Description | Integrin alaphIIBbeta3 complex with a gantofiban analog | PDB:7UKP | ||||
| Method | X-ray diffraction | Resolution | 2.80 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NJ9 or .NJ92 or .NJ93 or :3NJ9;style chemicals stick;color identity;select .B:121 or .B:122 or .B:123 or .B:213 or .B:214 or .B:215 or .B:216 or .B:217 or .B:218 or .B:220; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (4-{[(5S)-3-{4-[(E)-imino(4-methylpiperazin-1-yl)methyl]phenyl}-4,5-dihydro-1,2-oxazol-5-yl]methyl}piperazin-1-yl)acetic acid | Ligand Info | |||||
| Structure Description | Integrin alaphIIBbeta3 complex with BMS compound 4 | PDB:7TMZ | ||||
| Method | X-ray diffraction | Resolution | 2.20 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .I7R or .I7R2 or .I7R3 or :3I7R;style chemicals stick;color identity;select .B:121 or .B:122 or .B:123 or .B:157 or .B:166 or .B:213 or .B:214 or .B:215 or .B:216 or .B:217 or .B:218 or .B:220; 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-[4-[[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid | Ligand Info | |||||
| Structure Description | Integrin alaphIIBbeta3 complex with BMS4-1 | PDB:7U9V | ||||
| Method | X-ray diffraction | Resolution | 2.25 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .M6K or .M6K2 or .M6K3 or :3M6K;style chemicals stick;color identity;select .B:121 or .B:122 or .B:123 or .B:213 or .B:214 or .B:215 or .B:216 or .B:217 or .B:218 or .B:220; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-Ethyl-7-Piperazin-1-Yl-5h-[1,3,4]thiadiazolo[3,2-A]pyrimidin-5-One | Ligand Info | |||||
| Structure Description | The Closed Headpiece of Integrin IIb 3 and its Complex with an IIb 3 -Specific Antagonist That Does Not Induce Opening | PDB:3NIF | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [4] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NIF or .NIF2 or .NIF3 or :3NIF;style chemicals stick;color identity;select .B:166 or .B:216 or .B:218; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (4-{[2-Oxo-4-(piperidin-4-yl)piperazin-1-yl]acetyl}phenoxy)acetic acid | Ligand Info | |||||
| Structure Description | Integrin alaphIIBbeta3 complex with EF5154 | PDB:7TPD | ||||
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .IR7 or .IR72 or .IR73 or :3IR7;style chemicals stick;color identity;select .B:121 or .B:122 or .B:123 or .B:213 or .B:214 or .B:215 or .B:216 or .B:217 or .B:218 or .B:220; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-(4-Carbamimidoylbenzoyl)-Beta-Alanyl-L-Alpha-Aspartyl-L-Phenylalanine | Ligand Info | |||||
| Structure Description | Integrin alphaIIbbeta3 in complex with Ro-435054 | PDB:5HDB | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [5] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .5YB or .5YB2 or .5YB3 or :35YB;style chemicals stick;color identity;select .B:121 or .B:122 or .B:123 or .B:157 or .B:166 or .B:213 or .B:214 or .B:215 or .B:216 or .B:217 or .B:218 or .B:220; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-(S)-[N-(3-Pyridylsulfonyl)amino]-3-[[2-carbonyl-5-[2-(piperidin-4-YL)ethyl]-thieno[2,3-B]thiopheneyl]amino]-propionic acid | Ligand Info | |||||
| Structure Description | Re-refinement of Integrin AlphaIIbBeta3 Headpiece Bound to Antagonist L-739758 | PDB:2VC2 | ||||
| Method | X-ray diffraction | Resolution | 3.10 Å | Mutation | No | [6] |
| PDB Sequence |
GPNICTTRGV
10 SSCQQCLAVS20 PMCAWCSDEA30 LPLGSPRCDL40 KENLLKDNCA50 PESIEFPVSE 60 ARVLEDRPLS70 DKSSQVTQVS84 PQRIALRLRP94 DDSKNFSIQV104 RQVEDYPVDI 114 YYLMDLSYSM124 KDDLWSIQNL134 GTKLATQMRK144 LTSNLRIGFG154 AFVDKPVSPY 164 MYISPPEALE174 NPCYDMKTTC184 LPMFGYKHVL194 TLTDQVTRFN204 EEVKKQSVSR 214 NRDAPEGGFD224 AIMQATVCDE234 KIGWRNDASH244 LLVFTTDAKT254 HIALDGRLAG 264 IVQPNDGQCH274 VGSDNHYSAS284 TTMDYPSLGL294 MTEKLSQKNI304 NLIFAVTENV 314 VNLYQNYSEL324 IPGTTVGVLS334 MDSSNVLQLI344 VDAYGKIRSK354 VELEVRDLPE 364 ELSLSFNATC374 LNNEVIPGLK384 SCMGLKIGDT394 VSFSIEAKVR404 GCPQEKEKSF 414 TIKPVGFKDS424 LIVQVTFDCD434 CACQAQAEPN444 SHRCNNGNGT454 FECGVCR |
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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 .180 or .1802 or .1803 or :3180;style chemicals stick;color identity;select .B:121 or .B:122 or .B:123 or .B:124 or .B:166 or .B:213 or .B:214 or .B:215 or .B:216 or .B:217 or .B:218 or .B:220; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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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 | Novel Pure alphaVbeta3 Integrin Antagonists That Do Not Induce Receptor Extension, Prime the Receptor, or Enhance Angiogenesis at Low Concentrations. doi:10.1021/acsptsci.9b00041. | ||||
| REF 3 | Structure-guided design of a high-affinity platelet integrin AlphaIIbbeta3 receptor antagonist that disrupts Mg?? binding to the MIDAS. Sci Transl Med. 2012 Mar 14;4(125):125ra32. | ||||
| REF 4 | Closed headpiece of integrin AlphaIIbbeta3 and its complex with an AlphaIIb-beta3-specific antagonist that does not induce opening. Blood. 2010 Dec 2;116(23):5050-9. | ||||
| REF 5 | beta-Subunit Binding Is Sufficient for Ligands to Open the Integrin AlphaIIbbeta3 Headpiece. J Biol Chem. 2016 Feb 26;291(9):4537-46. | ||||
| REF 6 | 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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