Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T90989 | Target Info | |||
| Target Name | Fibroblast growth factor receptor 4 (FGFR4) | ||||
| Synonyms | TKF; JTK2; FGFR-4; CD334 | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | FGFR4 | ||||
| Biochemical Class | Kinase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | 6-bromo-N-[5-cyano-4-[(1R)-1-(3,5-dichloropyridin-4-yl)ethoxy]pyridin-2-yl]-5-formyl-1-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]pyridine-3-carboxamide | Ligand Info | |||
| Canonical SMILES | CC(C1=C(C=NC=C1Cl)Cl)OC2=CC(=NC=C2C#N)NC(=O)C3=CN(C4=CC(=C(N=C43)C=O)Br)CCN5CCOCC5 | ||||
| InChI | 1S/C28H24BrCl2N7O4/c1-16(26-20(30)12-33-13-21(26)31)42-24-9-25(34-11-17(24)10-32)36-28(40)18-14-38(3-2-37-4-6-41-7-5-37)23-8-19(29)22(15-39)35-27(18)23/h8-9,11-16H,2-7H2,1H3,(H,34,36,40)/t16-/m1/s1 | ||||
| InChIKey | CGZXQBNAWSMHFF-MRXNPFEDSA-N | ||||
| PubChem Compound ID | 165430632 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 7YBO Crystal structure of FGFR4 kinase domain with 10z | ||||||
| Method | X-ray diffraction | Resolution | 2.31 Å | Mutation | Yes | [1] |
| PDB Sequence |
DLPLDPLWEF
462 PRDRLVLGKP472 LGEGFGQVVR483 AEAFGMDPAR493 PDQASTVAVK503 MLKDNASDKD 513 LADLVSEMEV523 MKLIGRHKNI533 INLLGVCTQE543 GPLYVIVECA553 AKGNLREFLR 563 ARRPPPDGPR578 SSEGPLSFPV588 LVSCAYQVAR598 GMQYLESRKC608 IHRDLAARNV 618 LVTEDNVMKI628 ADFGLARGVH638 HIDYYKKTSN648 GRLPVKWMAP658 EALFDEVYTH 668 QSDVWSFGIL678 LWEIFTLGGS688 PYPGIPVEEL698 FSLLREGHRM708 DRPPHCPPEL 718 YGLMRECWHA728 APSQRPTFKQ738 LVEALDKVLL748 AVSE
|
|||||
|
|
LEU473
3.292
GLY474
3.499
GLU475
4.335
VAL481
3.604
ARG483
3.278
THR499
3.732
VAL500
4.994
ALA501
3.623
ILE534
4.138
VAL550
3.701
GLU551
3.356
CYS552
1.662
|
|||||
| PDB ID: 7YBX Crystal structure of FGFR4(V550M) kinase domain with 10z | ||||||
| Method | X-ray diffraction | Resolution | 2.23 Å | Mutation | Yes | [1] |
| PDB Sequence |
DLPLDPLWEF
462 PRDRLVLGKP472 LGEGAFGQVV482 RAEAFGMDPA492 RPDQASTVAV502 KMLKDNASDK 512 DLADLVSEME522 VMKLIGRHKN532 IINLLGVCTQ542 EGPLYVIMEC552 AAKGNLREFL 562 RARRPPGPDL572 SPDGPRSSEG582 PLSFPVLVSC592 AYQVARGMQY602 LESRKCIHRD 612 LAARNVLVTE622 DNVMKIADFG632 LARGVHHIDY642 YKKTSNGRLP652 VKWMAPEALF 662 DEVYTHQSDV672 WSFGILLWEI682 FTLGGSPYPG692 IPVEELFSLL702 REGHRMDRPP 712 HCPPELYGLM722 RECWHAAPSQ732 RPTFKQLVEA742 LDKVLLAVSE752 |
|||||
|
|
LEU473
3.062
GLY474
3.763
VAL481
3.620
ARG483
3.460
THR499
3.842
ALA501
3.649
ILE534
3.877
MET550
3.415
GLU551
3.356
CYS552
1.754
|
|||||
| PDB ID: 7YBP Crystal structure of FGFR4(V550L) kinase domain with 10z | ||||||
| Method | X-ray diffraction | Resolution | 2.24 Å | Mutation | Yes | [1] |
| PDB Sequence |
DLPLDPLWEF
462 PRDRLVLGKP472 LGEGAFGQVV482 RAEAFGMDPA492 RPDQASTVAV502 KMLKDNASDK 512 DLADLVSEME522 VMKLIGRHKN532 IINLLGVCTQ542 EGPLYVILEC552 AAKGNLREFL 562 RARRPPGPDL572 SPDGPRSSEG582 PLSFPVLVSC592 AYQVARGMQY602 LESRKCIHRD 612 LAARNVLVTE622 DNVMKIADFG632 LARGVHHIDY642 YKKTSNGRLP652 VKWMAPEALF 662 DEVYTHQSDV672 WSFGILLWEI682 FTLGGSPYPG692 IPVEELFSLL702 REGHRMDRPP 712 HCPPELYGLM722 RECWHAAPSQ732 RPTFKQLVEA742 LDKVLLAVSE752 |
|||||
|
|
LEU473
3.085
GLY474
3.753
VAL481
3.617
ARG483
3.585
THR499
3.834
ALA501
3.658
ILE534
3.988
LEU550
3.443
GLU551
3.431
CYS552
1.734
ALA553
3.104
|
|||||
| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Design, Synthesis, and Biological Evaluation of 5-Formyl-pyrrolo[3,2-b]pyridine-3-carboxamides as New Selective, Potent, and Reversible-Covalent FGFR4 Inhibitors. J Med Chem. 2022 Nov 10;65(21):14809-14831. | ||||
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