Structure of PDB 5bq0 Chain A Binding Site BS01

Receptor Information
>5bq0 Chain A (length=265) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLGYGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMS
EDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLRE
MRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVS
DFGLSRYVLDDEYKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLG
KMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTF
KILLSNILDVMDEES
Ligand information
Ligand ID4US
InChIInChI=1S/C25H23ClN4O2/c1-29-10-12-30(13-11-29)25(32)15-6-7-18-21(14-15)28-23-19(24(27)31)9-8-17(22(18)23)16-4-2-3-5-20(16)26/h2-9,14,28H,10-13H2,1H3,(H2,27,31)
InChIKeyYICBVOVZLQDBBM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c2cc(C(=O)N1CCN(CC1)C)cc3nc5c(c23)c(c4c(cccc4)Cl)ccc5C(=O)N
OpenEye OEToolkits 1.9.2CN1CCN(CC1)C(=O)c2ccc3c(c2)[nH]c4c3c(ccc4C(=O)N)c5ccccc5Cl
CACTVS 3.385CN1CCN(CC1)C(=O)c2ccc3c([nH]c4c(ccc(c5ccccc5Cl)c34)C(N)=O)c2
FormulaC25 H23 Cl N4 O2
Name4-(2-chlorophenyl)-7-[(4-methylpiperazin-1-yl)carbonyl]-9H-carbazole-1-carboxamide
ChEMBLCHEMBL3621503
DrugBank
ZINCZINC000263621274
PDB chain5bq0 Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure 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]
PDB5bq0 Design and synthesis of carbazole carboxamides as promising inhibitors of Bruton's tyrosine kinase (BTK) and Janus kinase 2 (JAK2).
Resolution1.57 Å
Binding residue
(original residue number in PDB)		L408 T410 V416 A428 Y476 M477 A478 N479 G480 C481 L528
Binding residue
(residue number reindexed from 1)		L20 T22 V28 A40 Y88 M89 A90 N91 G92 C93 L140
Annotation score1
Binding affinityMOAD: ic50=15nM
PDBbind-CN: -logKd/Ki=7.82,IC50=15nM
BindingDB: IC50=15nM
Enzymatic activity
Catalytic site (original residue number in PDB) D521 A523 R525 N526 D539 F559
Catalytic site (residue number reindexed from 1) D133 A135 R137 N138 D151 F165
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:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5bq0, PDBe:5bq0, PDBj:5bq0
PDBsum5bq0
PubMed26320619
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

[Back to BioLiP]