Structure of PDB 7n4q Chain A Binding Site BS01

Receptor Information
>7n4q Chain A (length=260) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDE
FIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRH
RFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFG
LSRYVLDGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPY
ERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILL
SNILDVMDEE
Ligand information
Ligand ID0B9
InChIInChI=1S/C22H24ClFN6O/c23-14-8-15(24)10-17(9-14)28-19(13-3-4-13)22(31)29-16-2-1-7-30(11-16)21-18-5-6-25-20(18)26-12-27-21/h5-6,8-10,12-13,16,19,28H,1-4,7,11H2,(H,29,31)(H,25,26,27)/t16-,19-/m1/s1
InChIKeyOETOLISJTPMUFM-VQIMIIECSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c[nH]c2c1c(ncn2)N3CCC[C@H](C3)NC(=O)[C@@H](C4CC4)Nc5cc(cc(c5)Cl)F
CACTVS 3.385Fc1cc(Cl)cc(N[CH](C2CC2)C(=O)N[CH]3CCCN(C3)c4ncnc5[nH]ccc45)c1
ACDLabs 12.01Fc1cc(cc(Cl)c1)NC(C1CC1)C(=O)NC1CCCN(C1)c1ncnc2[NH]ccc12
CACTVS 3.385Fc1cc(Cl)cc(N[C@H](C2CC2)C(=O)N[C@@H]3CCCN(C3)c4ncnc5[nH]ccc45)c1
OpenEye OEToolkits 2.0.7c1c[nH]c2c1c(ncn2)N3CCCC(C3)NC(=O)C(C4CC4)Nc5cc(cc(c5)Cl)F
FormulaC22 H24 Cl F N6 O
Name(2R)-2-(3-chloro-5-fluoroanilino)-2-cyclopropyl-N-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]acetamide
ChEMBLCHEMBL5205957
DrugBank
ZINC
PDB chain7n4q 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

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PDB7n4q Utilizing structure based drug design and metabolic soft spot identification to optimize the in vitro potency and in vivo pharmacokinetic properties leading to the discovery of novel reversible Bruton's tyrosine kinase inhibitors.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		L408 F413 G414 V415 V416 A428 K430 Y476 M477 L528 D539
Binding residue
(residue number reindexed from 1)		L17 F22 G23 V24 V25 A37 K39 Y85 M86 L137 D148
Annotation score1
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:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

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Molecular Function
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Biological Process
External links
PDB RCSB:7n4q, PDBe:7n4q, PDBj:7n4q
PDBsum7n4q
PubMed34314938
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

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