Structure of PDB 4y95 Chain A Binding Site BS01

Receptor Information

>4y95 Chain A (length=266) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

AWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFI
EEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRF
QTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGMT
RFVLDDEYTSSTGTKFPVKWASPEVLMYSKFSSKSDIWAFGVLMWEIYSL
GKMPYERFTNSETAEHIAQGLRLPRPHLASERVYAIMYSCWHEKADERPT
FKILLSNILDVMDEES

Ligand information

Ligand ID

746

InChI

InChI=1S/C34H37N5O4/c1-22-27(7-6-8-28(22)37-31(40)23-9-13-25(14-10-23)34(2,3)4)29-21-38(5)33(42)30(36-29)35-26-15-11-24(12-16-26)32(41)39-17-19-43-20-18-39/h6-16,21H,17-20H2,1-5H3,(H,35,36)(H,37,40)

InChIKey

JIFCFQDXHMUPGP-UHFFFAOYSA-N

SMILES

Software	SMILES
CACTVS 3.370	CN1C=C(N=C(Nc2ccc(cc2)C(=O)N3CCOCC3)C1=O)c4cccc(NC(=O)c5ccc(cc5)C(C)(C)C)c4C
OpenEye OEToolkits 1.7.0	Cc1c(cccc1NC(=O)c2ccc(cc2)C(C)(C)C)C3=CN(C(=O)C(=N3)Nc4ccc(cc4)C(=O)N5CCOCC5)C
ACDLabs 12.01	O=C(c4ccc(NC3=NC(c2cccc(NC(=O)c1ccc(cc1)C(C)(C)C)c2C)=CN(C3=O)C)cc4)N5CCOCC5

Formula

C34 H37 N5 O4

Name

4-tert-butyl-N-[2-methyl-3-(4-methyl-6-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}-5-oxo-4,5-dihydropyrazin-2-yl)phenyl]benzamide;
CGI1746

PDB chain

4y95 Chain A Residue 701 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	4y95 Autoinhibition of Bruton's tyrosine kinase (Btk) and activation by soluble inositol hexakisphosphate.
Resolution	1.599 Å
Binding residue (original residue number in PDB)	L408 F413 V416 A428 K430 M477 A478 N479 G480 L528 D539 M542 Y551
Binding residue (residue number reindexed from 1)	L15 F20 V23 A35 K37 M84 A85 N86 G87 L135 D146 M149 Y158
Annotation score	1

Enzymatic activity

Catalytic site (original residue number in PDB)	D521 A523 R525 N526 D539 T557
Catalytic site (residue number reindexed from 1)	D128 A130 R132 N133 D146 T164
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:4y95, PDBe:4y95, PDBj:4y95
PDBsum	4y95
PubMed	25699547
UniProt	Q3ZC95

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