Structure of PDB 3ocs Chain A Binding Site BS01

Receptor Information

>3ocs Chain A (length=264) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

WEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIE
EAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQ
TQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSR
YVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLG
KMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTF
KILLSNILDVMDEN

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

3ocs Chain A Residue 999 [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	3ocs A novel, specific Btk inhibitor antagonizes BCR and Fc[gamma]R signaling and suppresses inflammatory arthritis
Resolution	1.8 Å
Binding residue (original residue number in PDB)	F413 V416 A428 K430 Y476 M477 A478 N479 G480 L528 D539 S543 Y551
Binding residue (residue number reindexed from 1)	F19 V22 A34 K36 Y82 M83 A84 N85 G86 L134 D145 S149 Y157
Annotation score	1
Binding affinity	BindingDB: IC50=1.9nM,Kd=1.5nM

Enzymatic activity

Catalytic site (original residue number in PDB)	D521 A523 R525 N526 D539 F559
Catalytic site (residue number reindexed from 1)	D127 A129 R131 N132 D145 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

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Molecular Function

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Biological Process

External links

PDB	RCSB:3ocs, PDBe:3ocs, PDBj:3ocs
PDBsum	3ocs
PubMed
UniProt	Q06187\|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

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