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 PRN1008 Ligand Info
Canonical SMILES CC(C)(C=C(C#N)C(=O)N1CCCC(C1)N2C3=NC=NC(=C3C(=N2)C4=C(C=C(C=C4)OC5=CC=CC=C5)F)N)N6CCN(CC6)C7COC7
InChI 1S/C36H40FN9O3/c1-36(2,45-15-13-43(14-16-45)26-21-48-22-26)18-24(19-38)35(47)44-12-6-7-25(20-44)46-34-31(33(39)40-23-41-34)32(42-46)29-11-10-28(17-30(29)37)49-27-8-4-3-5-9-27/h3-5,8-11,17-18,23,25-26H,6-7,12-16,20-22H2,1-2H3,(H2,39,40,41)/b24-18+/t25-/m1/s1
InChIKey LCFFREMLXLZNHE-GBOLQPHISA-N
PubChem Compound ID 73388818
Drug Binding Sites of Target  Top
PDB ID: 7L5O      Crystal structure of the noncovalently bonded complex of rilzabrutinib with BTK
Method X-ray diffraction Resolution 1.21 Å Mutation No [1]
PDB Sequence
GLGYGSWEID
398
PKDLTFLKEL
408
GTGVVKYGKW
421
RGQYDVAIKM
431
IKEGSMSEDE
441

FIEEAKVMMN
451
LSHEKLVQLY
461
GVCTKQRPIF
471
IITEYMANGC
481
LLNYLREMRH
491

RFQTQQLLEM
501
CKDVCEAMEY
511
LESKQFLHRD
521
LAARNCLVND
531
QGVVKVSDFG
541

LSRYVLDDEY
551
TSSVGSKFPV
561
RWSPPEVLMY
571
SKFSSKSDIW
581
AFGVLMWEIY
591

SLGKMPYERF
601
TNSETAEHIA
611
QGLRLYRPHL
621
ASEKVYTIMY
631
SCWHEKADER
641

PTFKILLSNI
651
LDVMDEE
Residue
Distance (Å)
LEU408
3.455
GLY409
3.948
THR410
4.110
VAL416
3.327
ALA428
3.169
ILE429
4.357
LYS430
3.756
MET449
3.540
VAL458
4.148
ILE472
4.041
THR474
3.175
GLU475
2.924
Residue
Distance (Å)
TYR476
3.801
MET477
2.998
ALA478
4.809
GLY480
3.281
CYS481
2.808
ASN484
3.224
LEU528
3.683
SER538
3.416
ASP539
3.155
PHE540
3.678
LEU542
3.723
PDB ID: 7L5P      Crystal structure of the covalently bonded complex of rilzabrutinib with BTK
Method X-ray diffraction Resolution 2.14 Å Mutation No [2]
PDB Sequence
YGSWEIDPKD
401
LTFLKELGTG
411
QFGVVKYGKW
421
RGQYDVAIKM
431
IKEGSMSEDE
441

FIEEAKVMMN
451
LSHEKLVQLY
461
GVCTKQRPIF
471
IITEYMANGC
481
LLNYLREMRH
491

RFQTQQLLEM
501
CKDVCEAMEY
511
LESKQFLHRD
521
LAARNCLVND
531
QGVVKVSDFG
541

LSRYVLDDEY
551
TSSVGSKFPV
561
RWSPPEVLMY
571
SKFSSKSDIW
581
AFGVLMWEIY
591

SLGKMPYERF
601
TNSETAEHIA
611
QGLRLYRPHL
621
ASEKVYTIMY
631
SCWHEKADER
641

PTFKILLSNI
651
LDVMDEES
Residue
Distance (Å)
LEU408
3.420
GLY409
4.110
THR410
3.273
GLY411
3.983
GLN412
4.133
VAL416
3.398
ALA428
3.115
ILE429
4.002
LYS430
3.559
MET449
3.687
VAL458
3.433
LEU460
3.530
ILE472
3.968
THR474
2.921
Residue
Distance (Å)
GLU475
2.985
TYR476
3.844
MET477
3.023
GLY480
3.600
CYS481
1.768
LEU483
3.697
ASN484
3.568
ARG525
3.751
LEU528
3.746
SER538
3.244
ASP539
3.369
PHE540
3.727
LEU542
3.880
References  Top
REF 1 The Discovery Rilzabrutinib (PRN1008): A Reversible Covalent BTK Inhibitor for Immune Mediated Diseases
REF 2 The Discovery Rilzabrutinib (PRN1008): A Reversible Covalent BTK Inhibitor for Immune Mediated Diseases

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