Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T91331 | Target Info | |||
| Target Name | Fibroblast growth factor receptor 3 (FGFR3) | ||||
| Synonyms | JTK4; FGFR-3; CD333 | ||||
| Target Type | Successful Target | ||||
| Gene Name | FGFR3 | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: L-betagamma-meATP | Ligand Info | |||||
| Structure Description | Crystal Structure of an Asymmetric Dimer of FGF Receptor 3 Kinases Trapped in A-loop Tyrosine Transphosphorylation Reaction | PDB:6PNX | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [1] |
| PDB Sequence |
ELELPADPKW
465 ELSRARLTLG475 KPLGEGAFGQ485 VVMAEAIGID495 KDRAAKPVTV505 AVKMLKDDAT 515 DKDLSDLVSE525 MEMMKMIGKH535 KNIINLLGAC545 TQGGPLYVLV555 EYAAKGNLRE 565 FLRARRPPPE586 EQLTFKDLVS596 CAYQVARGME606 YLASQKCIHR616 DLAARNVLVT 626 EDNVMKIADF636 GLARDVHNLD646 YYKKTTNGRL656 PVKWMAPEAL666 FDEVYTHQSD 676 VWSFGVLLWE686 IFTLGGSPYP696 GIPVEELFKL706 LKEGHRMDKP716 ANCTHDLYMI 726 MRECWHAAPS736 QRPTFKQLVE746 DLDRVLTVTS756 T
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Phosphonotyrosine | Ligand Info | |||||
| Structure Description | Crystal structure of FGFR3 in complex with pyrimidine derivative | PDB:6LVM | ||||
| Method | X-ray diffraction | Resolution | 2.53 Å | Mutation | No | [2] |
| PDB Sequence |
PEDPKWEFPR
469 DKLTLGKPLG479 EGCFGQVVMA489 EAIGIDKDRA499 AKPVTVAVKM509 LKDDATDKDL 519 SDLVSEMEMM529 KMIGKHKNII539 NLLGACTQGG549 PLYVLVEYAA559 KGNLREFLRA 569 RRPPGLDSEQ588 LTFKDLVSCA598 YQVARGMEYL608 ASQKCIHRDL618 AARNVLVTED 628 NVMKIADFGL638 ARDVHNLDKK650 TTNGRLPVKW660 MAPEALFDRV670 YTHQSDVWSF 680 GVLLWEIFTL690 GGSPYPGIPV700 EELFKLLKEG710 HRMDKPANCT720 HDLYMIMREC 730 WHAAPSQRPT740 FKQLVEDLDR750 VLTVT
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: 2-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-2-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]pyrimidin-4-yl]amino]-N-ethyl-benzenesulfonamide | Ligand Info | |||||
| Structure Description | Crystal structure of FGFR3 in complex with pyrimidine derivative | PDB:6LVM | ||||
| Method | X-ray diffraction | Resolution | 2.53 Å | Mutation | No | [2] |
| PDB Sequence |
PEDPKWEFPR
469 DKLTLGKPLG479 EGCFGQVVMA489 EAIGIDKDRA499 AKPVTVAVKM509 LKDDATDKDL 519 SDLVSEMEMM529 KMIGKHKNII539 NLLGACTQGG549 PLYVLVEYAA559 KGNLREFLRA 569 RRPPGLDSEQ588 LTFKDLVSCA598 YQVARGMEYL608 ASQKCIHRDL618 AARNVLVTED 628 NVMKIADFGL638 ARDVHNLDKK650 TTNGRLPVKW660 MAPEALFDRV670 YTHQSDVWSF 680 GVLLWEIFTL690 GGSPYPGIPV700 EELFKLLKEG710 HRMDKPANCT720 HDLYMIMREC 730 WHAAPSQRPT740 FKQLVEDLDR750 VLTVT
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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 .EVR or .EVR2 or .EVR3 or :3EVR;style chemicals stick;color identity;select .A:478 or .A:479 or .A:480 or .A:481 or .A:484 or .A:486 or .A:506 or .A:508 or .A:522 or .A:525 or .A:529 or .A:539 or .A:553 or .A:555 or .A:556 or .A:557 or .A:558 or .A:559 or .A:561 or .A:562 or .A:621 or .A:622 or .A:624 or .A:634 or .A:635 or .A:636 or .A:637; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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LEU478
3.630
GLY479
3.640
GLU480
3.772
GLY481
3.589
GLY484
4.961
VAL486
3.472
ALA506
3.562
LYS508
3.342
LEU522
4.320
GLU525
2.848
MET529
3.648
ILE539
3.414
VAL553
3.739
VAL555
3.602
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| Ligand Name: 5-[2-(3,5-dimethoxyphenyl)ethyl]-N-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine | Ligand Info | |||||
| Structure Description | Crystal structure of FGFR3 in complex with pyrimidine derivative | PDB:7DHL | ||||
| Method | X-ray diffraction | Resolution | 2.57 Å | Mutation | No | [3] |
| PDB Sequence |
PEDPKWEFPR
469 DKLTLGKPLG479 EGCFGQVVMA489 EAIGIDKDRA499 AKPVTVAVKM509 LKDDATDKDL 519 SDLVSEMEMM529 KMIGKHKNII539 NLLGACTQGG549 PLYVLVEYAA559 KGNLREFLRA 569 RRPPGLDSFE587 QLTFKDLVSC597 AYQVARGMEY607 LASQKCIHRD617 LAARNVLVTE 627 DNVMKIADFG637 LARDVHNLDK649 KTTNGRLPVK659 WMAPEALFDR669 VYTHQSDVWS 679 FGVLLWEIFT689 LGGSPYPGIP699 VEELFKLLKE709 GHRMDKPANC719 THDLYMIMRE 729 CWHAAPSQRP739 TFKQLVEDLD749 RVLTVT
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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 .H6X or .H6X2 or .H6X3 or :3H6X;style chemicals stick;color identity;select .A:478 or .A:486 or .A:506 or .A:508 or .A:522 or .A:525 or .A:529 or .A:539 or .A:553 or .A:555 or .A:556 or .A:557 or .A:558 or .A:559 or .A:560 or .A:561 or .A:562 or .A:624 or .A:633 or .A:634 or .A:635 or .A:636; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
LEU478
2.915
VAL486
3.915
ALA506
3.696
LYS508
3.388
LEU522
4.430
GLU525
3.368
MET529
3.746
ILE539
3.211
VAL553
4.073
VAL555
3.566
GLU556
3.355
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Molecular basis for receptor tyrosine kinase A-loop tyrosine transphosphorylation. Nat Chem Biol. 2020 Mar;16(3):267-277. | ||||
| REF 2 | Structure-based drug design of 1,3,5-triazine and pyrimidine derivatives as novel FGFR3 inhibitors with high selectivity over VEGFR2. Bioorg Med Chem. 2020 May 15;28(10):115453. | ||||
| REF 3 | Synthesis and structure-activity relationships of pyrimidine derivatives as potent and orally active FGFR3 inhibitors with both increased systemic exposure and enhanced in vitro potency. Bioorg Med Chem. 2021 Mar 1;33:116019. | ||||
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