Structure of PDB 6nfi Chain A Binding Site BS01

Receptor Information
>6nfi Chain A (length=243) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YGSWEIDPKDLTFLKELGTVVKYGKWRGQYDVAIKMISMSEDEFIEEAKV
MMNLSHEKLVQLYGVCTKQIFIITEYMANGCLLNYLREMRHRFQTQQLLE
MCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGKFPVRWSPP
EVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRL
YRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEES
Ligand information
Ligand IDKLP
InChIInChI=1S/C21H22N4O3S/c1-12-6-5-7-13(2)17(12)11-22-21-16-8-14-9-18(25-29(4,26)27)19(28-3)10-15(14)20(16)23-24-21/h5-10,25H,11H2,1-4H3,(H,22,24)
InChIKeyYLMQFWXDIVNPGV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cccc(c1CNC2=C3C=C4C=C(C(=CC4=C3N=N2)OC)NS(=O)(=O)C)C
CACTVS 3.385COC1=CC2=C3N=NC(=C3C=C2C=C1N[S](C)(=O)=O)NCc4c(C)cccc4C
ACDLabs 12.01CS(=O)(=O)NC4=CC3=CC=1C(N=NC=1NCc2c(cccc2C)C)=C3C=C4OC
FormulaC21 H22 N4 O3 S
NameN-(3-{[(2,6-dimethylphenyl)methyl]amino}-7-methoxyindeno[1,2-c]pyrazol-6-yl)methanesulfonamide
ChEMBL
DrugBank
ZINC
PDB chain6nfi 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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PDB6nfi Accelerating Lead Identification by High Throughput Virtual Screening: Prospective Case Studies from the Pharmaceutical Industry.
Resolution2.41 Å
Binding residue
(original residue number in PDB)		L408 A428 K430 I472 T474 M477 G480 C481 L528 F540
Binding residue
(residue number reindexed from 1)		L17 A33 K35 I72 T74 M77 G80 C81 L128 F140
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.05,Kd=0.09uM
Enzymatic activity
Catalytic site (original residue number in PDB) D521 R525 N526 D539
Catalytic site (residue number reindexed from 1) D121 R125 N126 D139
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:6nfi, PDBe:6nfi, PDBj:6nfi
PDBsum6nfi
PubMed30817167
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

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