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 T97719 Target Info
Target Name HUMAN bruton tyrosine kinase (BTK)
Synonyms Bruton's tyrosine kinase; Bruton tyrosine kinase; BPK; B-cell progenitor kinase; B cell progenitor kinase; Agammaglobulinemia tyrosine kinase; Agammaglobulinaemia tyrosine kinase; AGMX1
Gene Name BTK
Biochemical Class Kinase
UniProt ID
BTK_HUMAN
Ligand General Information  Top
Ligand Name GDC-0834 Ligand Info
Canonical SMILES CC1=C(C=CC=C1NC(=O)C2=CC3=C(S2)CCCC3)C4=CN(C(=O)C(=N4)NC5=CC=C(C=C5)C6C(=O)N(CCN6C)C)C
InChI 1S/C33H36N6O3S/c1-20-24(9-7-10-25(20)36-31(40)28-18-22-8-5-6-11-27(22)43-28)26-19-39(4)33(42)30(35-26)34-23-14-12-21(13-15-23)29-32(41)38(3)17-16-37(29)2/h7,9-10,12-15,18-19,29H,5-6,8,11,16-17H2,1-4H3,(H,34,35)(H,36,40)/t29-/m1/s1
InChIKey CDOOFZZILLRUQH-GDLZYMKVSA-N
PubChem Compound ID 25234918
Drug Binding Sites of Target  Top
PDB ID: 5P9F      BTK IN COMPLEX WITH GDC-0834
Method X-ray diffraction Resolution 1.71 Å Mutation No [1]
PDB Sequence
SWEIDPKDLT
403
FLKELGTGQF
413
GVVKYGKWRG
423
QYDVAIKMIK
433
EGSMSEDEFI
443

EEAKVMMNLS
453
HEKLVQLYGV
463
CTKQRPIFII
473
TEYMANGCLL
483
NYLREMRHRF
493

QTQQLLEMCK
503
DVCEAMEYLE
513
SKQFLHRDLA
523
ARNCLVNDQG
533
VVKVSDFGLS
543

RYVLDDEYTS
553
SVGSKFPVRW
563
SPPEVLMYSK
573
FSSKSDIWAF
583
GVLMWEIYSL
593

GKMPYERFTN
603
SETAEHIAQG
613
LRLYRPHLAS
623
EKVYTIMYSC
633
WHEKADERPT
643

FKILLSNILD
653
VMDEES
Residue
Distance (Å)
LYS406
4.103
GLU407
3.682
LEU408
3.428
GLY409
3.995
THR410
3.747
GLY411
3.729
GLN412
3.818
PHE413
3.431
VAL416
3.578
ALA428
3.274
LYS430
2.752
VAL458
4.533
THR474
3.233
GLU475
3.369
TYR476
3.602
Residue
Distance (Å)
MET477
2.843
ALA478
3.483
ASN479
4.027
GLY480
3.490
CYS481
4.922
ASN484
4.867
ASP521
3.852
ASN526
3.493
LEU528
3.495
SER538
3.920
ASP539
3.301
LEU542
4.014
SER543
4.032
VAL546
3.868
TYR551
3.541
PDB ID: 4OTF      Crystal structure of the kinase domain of Bruton's Tyrosine kinase with GDC0834
Method X-ray diffraction Resolution 1.95 Å Mutation No [2]
PDB Sequence
EIDPKDLTFL
405
KELGTGQFGV
415
VKYGKWRGQY
425
DVAIKMIKEG
435
SMSEDEFIEE
445

AKVMMNLSHE
455
KLVQLYGVCT
465
KQRPIFIITE
475
YMANGLLNYL
486
REMRHRFQTQ
496

QLLEMCKDVC
506
EAMEYLESKQ
516
FLHRDLAARN
526
CLVNDQGVVK
536
VSDFGLSRYV
546

LDDEYTSSVG
556
SKFPVRWSPP
566
EVLMYSKFSS
576
KSDIWAFGVL
586
MWEIYSLGKM
596

PYERFTNSET
606
AEHIAQGLRL
616
YRPHLASEKV
626
YTIMYSCWHE
636
KADERPTFKI
646

LLSNILDVMD
656
EN
Residue
Distance (Å)
LYS406
3.333
GLU407
3.686
LEU408
3.575
GLY409
4.140
THR410
3.671
GLY411
3.765
GLN412
3.759
PHE413
3.562
VAL416
3.504
ALA428
3.351
LYS430
2.799
VAL458
4.204
THR474
3.228
GLU475
3.226
Residue
Distance (Å)
TYR476
3.494
MET477
2.796
ALA478
3.730
ASN479
4.538
GLY480
3.615
ASP521
3.770
ASN526
3.525
LEU528
3.363
ASP539
3.380
LEU542
3.964
SER543
3.957
VAL546
3.817
TYR551
3.687
References  Top
REF 1 Ability of Bruton's Tyrosine Kinase Inhibitors to Sequester Y551 and Prevent Phosphorylation Determines Potency for Inhibition of Fc Receptor but not B-Cell Receptor Signaling. Mol Pharmacol. 2017 Mar;91(3):208-219.
REF 2 Potent and selective Bruton's tyrosine kinase inhibitors: discovery of GDC-0834. Bioorg Med Chem Lett. 2015 Mar 15;25(6):1333-7.

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