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 Inositol 1,3,4,5-Tetrakisphosphate Ligand Info
Canonical SMILES C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O)O
InChI 1S/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3?,4-,5+,6?/m0/s1
InChIKey CIPFCGZLFXVXBG-FTSGZOCFSA-N
PubChem Compound ID 107758
Drug Binding Sites of Target  Top
PDB ID: 1BWN      PH DOMAIN AND BTK MOTIF FROM BRUTON'S TYROSINE KINASE MUTANT E41K IN COMPLEX WITH INS(1,3,4,5)P4
Method X-ray diffraction Resolution 2.10 Å Mutation Yes [1]
PDB Sequence
AAVILESIFL
11
KRSQQKKKTS
21
PLNFKKRLFL
31
LTVHKLSYYK
41
YDFERGRRGS
51

KKGSIDVEKI
61
TCVETVVPEK
71
NPPPERQIPR
81
RGSEMEQISI
94
IERFPYPFQV
104

VYDEGPLYVF
114
SPTEELRKRW
124
IHQLKNVIRY
134
NSDLVQKYHP
144
CFWIDGQYLC
154

CSQTAKNAMG
164
CQILEN
Residue
Distance (Å)
LYS12
2.854
ARG13
4.043
SER14
3.101
GLN15
2.749
GLN16
3.357
LYS17
2.867
LYS18
2.786
SER21
2.416
Residue
Distance (Å)
PRO22
3.212
ASN24
2.524
LYS26
3.171
ARG28
3.005
TYR39
2.340
LYS41
3.183
SER51
4.388
LYS53
2.950
PDB ID: 1B55      PH DOMAIN FROM BRUTON'S TYROSINE KINASE IN COMPLEX WITH INOSITOL 1,3,4,5-TETRAKISPHOSPHATE
Method X-ray diffraction Resolution 2.40 Å Mutation No [1]
PDB Sequence
AAVILESIFL
11
KRSQQKKKTS
21
PLNFKKRLFL
31
LTVHKLSYYE
41
YDFERGRRGS
51

KKGSIDVEKI
61
TCVETVVPEK
71
NPPPERQIPR
81
RMEQISIIER
97
FPYPFQVVYD
107

EGPLYVFSPT
117
EELRKRWIHQ
127
LKNVIRYNSD
137
LVQKYHPCFW
147
IDGQYLCCSQ
157

TAKNAMGCQI
167
LEN
Residue
Distance (Å)
LYS12
2.668
ARG13
3.789
SER14
3.041
GLN15
2.387
GLN16
3.156
LYS17
2.730
LYS18
2.810
Residue
Distance (Å)
SER21
2.528
PRO22
3.663
ASN24
2.321
LYS26
4.043
ARG28
3.083
TYR39
2.378
LYS53
3.230
References  Top
REF 1 Structure of the PH domain from Bruton's tyrosine kinase in complex with inositol 1,3,4,5-tetrakisphosphate. Structure. 1999 Apr 15;7(4):449-60.

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