Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
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
FGFR4_HUMAN
Ligand General Information  Top
Ligand Name FGF401 Ligand Info
Canonical SMILES CN1CCN(C(=O)C1)CC2=C(N=C3C(=C2)CCCN3C(=O)NC4=NC=C(C(=C4)NCCOC)C#N)C=O
InChI 1S/C25H30N8O4/c1-31-7-8-32(23(35)15-31)14-18-10-17-4-3-6-33(24(17)29-21(18)16-34)25(36)30-22-11-20(27-5-9-37-2)19(12-26)13-28-22/h10-11,13,16H,3-9,14-15H2,1-2H3,(H2,27,28,30,36)
InChIKey BHKDKKZMPODMIQ-UHFFFAOYSA-N
PubChem Compound ID 118036971
Drug Binding Sites of Target  Top
PDB ID: 6JPJ      Crystal structure of FGF401 in complex of FGFR4
Method X-ray diffraction Resolution 2.64 Å Mutation Yes [1]
PDB Sequence
LPLDPLWEFP
463
RDRLVLGKPL
473
GEGAFGQVVR
483
AEAFGMDPAR
493
PDQASTVAVK
503

MLKDNASDKD
513
LADLVSEMEV
523
MKLIGRHKNI
533
INLLGVCTQE
543
GPLYVIVECA
553

AKGNLREFLR
563
ARRPPGPDLS
573
PDGPRSSEGP
583
LSFPVLVSCA
593
YQVARGMQYL
603

ESRKCIHRDL
613
AARNVLVTED
623
NVMKIADFGL
633
ARGVHHIDYY
643
KKTSNGRLPV
653

KWMAPEALFD
663
EVYTHQSDVW
673
SFGILLWEIF
683
TLGGSPYPGI
693
PVEELFSLLR
703

EGHRMDRPPH
713
CPPELYGLMR
723
ECWHAAPSQR
733
PTFKQLVEAL
743
DKVLLAVSE
Residue
Distance (Å)
LEU473
3.489
GLY474
4.402
VAL481
3.504
ARG483
3.136
ALA484
4.462
THR499
3.480
VAL500
2.969
ALA501
3.481
LYS503
3.647
ILE534
3.761
Residue
Distance (Å)
VAL550
3.711
GLU551
3.197
CYS552
1.772
ALA553
3.226
ALA554
3.289
LYS555
4.752
GLY556
3.931
LEU619
3.452
ALA629
4.594
ASP630
4.793
PDB ID: 6YI8      HUMAN FGFR4 KINASE DOMAIN (447-753) IN COMPLEX WITH ROBLITINIB
Method X-ray diffraction Resolution 2.13 Å Mutation No [2]
PDB Sequence
DLPLDPLWEF
462
PRDRLVLGKP
472
LGEGCFGQVV
482
RAEAFGMDPA
492
RPDQASTVAV
502

KMLKDNASDK
512
DLADLVSEME
522
VMKLIGRHKN
532
IINLLGVCTQ
542
EGPLYVIVEC
552

AAKGNLREFL
562
RARRPPGPDL
572
SPLSFPVLVS
591
CAYQVARGMQ
601
YLESRKCIHR
611

DLAARNVLVT
621
EDNVMKIADF
631
GLARLPVKWM
656
APEALFDRVY
666
THQSDVWSFG
676

ILLWEIFTLG
686
GSPYPGIPVE
696
ELFSLLREGH
706
RMDRPPHCPP
716
ELYGLMRECW
726

HAAPSQRPTF
736
KQLVEALDKV
746
LLAVSEE
Residue
Distance (Å)
LEU473
3.342
GLY474
3.634
GLU475
4.987
VAL481
3.800
ARG483
3.361
ALA484
4.489
THR499
3.386
VAL500
2.758
ALA501
3.534
LYS503
3.364
ILE534
3.676
Residue
Distance (Å)
VAL550
3.923
GLU551
3.364
CYS552
1.934
ALA553
3.100
ALA554
3.517
LYS555
4.730
GLY556
3.593
ASN557
4.897
LEU619
3.486
ALA629
4.506
ASP630
4.779
References  Top
REF 1 Characterization of FGF401 as a reversible covalent inhibitor of fibroblast growth factor receptor 4. Chem Commun (Camb). 2019 May 21;55(42):5890-5893.
REF 2 Discovery of Roblitinib (FGF401) as a Reversible-Covalent Inhibitor of the Kinase Activity of Fibroblast Growth Factor Receptor 4. J Med Chem. 2020 Nov 12;63(21):12542-12573.

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