Structure of PDB 8gmb Chain A Binding Site BS01
Receptor Information
>8gmb Chain A (length=438) Species:
10090
(Mus musculus) [
Search protein sequence
] [
Download receptor structure
] [
Download structure with residue number starting from 1
] [
View receptor structure
]
TELKKVVALYDYMPMNANDLQLRKGEEYFILEESNLPWWRARDKNGQEGY
IPSNYITEAEDSIEMYEWYSKHMTRSQAEQLLKQAGGGFIVRDSKYTVSV
FAKGEPQGVIRHYVVCSTPQSQYYLAEKHLFSTIPELINYHQHNSAGLIS
RLKYPVSKQNKNPPPPPGFGYGSWEIDPKDLTFLKELGTGQFGVVKYGKW
RGQYDVAIRMIREGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIF
IITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRD
LAARNCLVNDQGVVKVSDFGMTRYVLDDEYTSSTGSKFPVKWASPEVLMY
SKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLPRPHL
ASERVYTIMYSCWHEKADERPSFKILLSNILDVMDEES
Ligand information
Ligand ID
9AJ
InChI
InChI=1S/C37H44N8O4/c1-23-18-42(27-21-49-22-27)9-10-43(23)26-5-6-33(39-17-26)40-30-13-25(19-41(4)35(30)47)28-7-8-38-34(29(28)20-46)45-12-11-44-31(36(45)48)14-24-15-37(2,3)16-32(24)44/h5-8,13-14,17,19,23,27,46H,9-12,15-16,18,20-22H2,1-4H3,(H,39,40)/t23-/m0/s1
InChIKey
WNEODWDFDXWOLU-QHCPKHFHSA-N
SMILES
Software
SMILES
ACDLabs 12.01
c7c1CC(C)(C)Cc1n8CCN(c6nccc(C=2C=C(C(=O)N(C=2)C)Nc5ncc(N3CCN(CC3C)C4COC4)cc5)c6CO)C(c78)=O
CACTVS 3.385
C[C@H]1CN(CCN1c2ccc(NC3=CC(=CN(C)C3=O)c4ccnc(N5CCn6c7CC(C)(C)Cc7cc6C5=O)c4CO)nc2)C8COC8
CACTVS 3.385
C[CH]1CN(CCN1c2ccc(NC3=CC(=CN(C)C3=O)c4ccnc(N5CCn6c7CC(C)(C)Cc7cc6C5=O)c4CO)nc2)C8COC8
OpenEye OEToolkits 2.0.6
CC1CN(CCN1c2ccc(nc2)NC3=CC(=CN(C3=O)C)c4ccnc(c4CO)N5CCn6c(cc7c6CC(C7)(C)C)C5=O)C8COC8
OpenEye OEToolkits 2.0.6
C[C@H]1CN(CCN1c2ccc(nc2)NC3=CC(=CN(C3=O)C)c4ccnc(c4CO)N5CCn6c(cc7c6CC(C7)(C)C)C5=O)C8COC8
Formula
C37 H44 N8 O4
Name
ChEMBL
CHEMBL4065122
DrugBank
DB14785
ZINC
ZINC000220197997
PDB chain
8gmb Chain A Residue 701 [
Download ligand structure
] [
Download structure with residue number starting from 1
] [
View ligand structure
]
Receptor-Ligand Complex Structure
Global view
Local view
Structure summary
[
Spin on
] [
Spin off
] [
Reset
]
[
High quality
] [
Low quality
]
[
White background
] [
Black background
]
[
Spin on
] [
Spin off
] [
Reset
]
[
High quality
] [
Low quality
]
[
White background
] [
Black background
]
PDB
8gmb
Crystal structure of full-length Bruton's Tryrosine Kinase
Resolution
3.4 Å
Binding residue
(original residue number in PDB)
L408 T410 G411 Q412 V416 R430 Y476 M477 A478 G480 L528 D539 Y551
Binding residue
(residue number reindexed from 1)
L187 T189 G190 Q191 V195 R209 Y255 M256 A257 G259 L307 D318 Y330
Annotation score
1
Enzymatic activity
Enzyme Commision number
2.7.10.2
: non-specific protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672
protein kinase activity
GO:0004713
protein tyrosine kinase activity
GO:0004715
non-membrane spanning protein tyrosine kinase activity
GO:0005515
protein binding
GO:0005524
ATP binding
GO:0005547
phosphatidylinositol-3,4,5-trisphosphate binding
GO:0008289
lipid binding
GO:0016004
phospholipase activator activity
GO:0042802
identical protein binding
GO:0043274
phospholipase binding
GO:0046872
metal ion binding
Biological Process
GO:0001780
neutrophil homeostasis
GO:0001805
positive regulation of type III hypersensitivity
GO:0001812
positive regulation of type I hypersensitivity
GO:0001818
negative regulation of cytokine production
GO:0002250
adaptive immune response
GO:0002344
B cell affinity maturation
GO:0002553
histamine secretion by mast cell
GO:0002639
positive regulation of immunoglobulin production
GO:0006468
protein phosphorylation
GO:0006915
apoptotic process
GO:0016310
phosphorylation
GO:0018108
peptidyl-tyrosine phosphorylation
GO:0030167
proteoglycan catabolic process
GO:0030889
negative regulation of B cell proliferation
GO:0030890
positive regulation of B cell proliferation
GO:0032496
response to lipopolysaccharide
GO:0032693
negative regulation of interleukin-10 production
GO:0032755
positive regulation of interleukin-6 production
GO:0032760
positive regulation of tumor necrosis factor production
GO:0034614
cellular response to reactive oxygen species
GO:0035556
intracellular signal transduction
GO:0045087
innate immune response
GO:0048469
cell maturation
GO:0050766
positive regulation of phagocytosis
GO:0050853
B cell receptor signaling pathway
GO:0050869
negative regulation of B cell activation
GO:0061516
monocyte proliferation
GO:0070664
negative regulation of leukocyte proliferation
GO:0071226
cellular response to molecule of fungal origin
GO:0098761
cellular response to interleukin-7
GO:0150153
positive regulation of interleukin-17A production
GO:1900227
positive regulation of NLRP3 inflammasome complex assembly
GO:1901647
positive regulation of synoviocyte proliferation
GO:1990959
eosinophil homeostasis
Cellular Component
GO:0005634
nucleus
GO:0005737
cytoplasm
GO:0005829
cytosol
GO:0005886
plasma membrane
GO:0031410
cytoplasmic vesicle
GO:0045121
membrane raft
GO:0048471
perinuclear region of cytoplasm
View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB
RCSB:8gmb
,
PDBe:8gmb
,
PDBj:8gmb
PDBsum
8gmb
PubMed
38189455
UniProt
P35991
|BTK_MOUSE Tyrosine-protein kinase BTK (Gene Name=Btk)
[
Back to BioLiP
]