Structure of PDB 6nfh Chain A Binding Site BS01

Receptor Information
>6nfh Chain A (length=271) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GLGYGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMS
EDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLRE
MRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVS
DFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMW
EIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKA
DERPTFKILLSNILDVMDEES
Ligand information
Ligand IDKLM
InChIInChI=1S/C26H28N6O4/c1-31(2)14-20(33)15-36-21-10-7-18(8-11-21)28-26-27-13-22-23(30-26)32(25(35)24(34)29-22)19-9-6-16-4-3-5-17(16)12-19/h6-13,20,33H,3-5,14-15H2,1-2H3,(H,29,34)(H,27,28,30)/t20-/m0/s1
InChIKeyFIEBLYFIDPTHGZ-FQEVSTJZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN(C)C[C@@H](COc1ccc(cc1)Nc2ncc3c(n2)N(C(=O)C(=O)N3)c4ccc5c(c4)CCC5)O
ACDLabs 12.01CN(C)CC(COc5ccc(Nc4ncc1c(N(C(C(N1)=O)=O)c3cc2CCCc2cc3)n4)cc5)O
OpenEye OEToolkits 2.0.6CN(C)CC(COc1ccc(cc1)Nc2ncc3c(n2)N(C(=O)C(=O)N3)c4ccc5c(c4)CCC5)O
CACTVS 3.385CN(C)C[CH](O)COc1ccc(Nc2ncc3NC(=O)C(=O)N(c4ccc5CCCc5c4)c3n2)cc1
CACTVS 3.385CN(C)C[C@H](O)COc1ccc(Nc2ncc3NC(=O)C(=O)N(c4ccc5CCCc5c4)c3n2)cc1
FormulaC26 H28 N6 O4
Name8-(2,3-dihydro-1H-inden-5-yl)-2-({4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}amino)-5,8-dihydropteridine-6,7-dione
ChEMBL
DrugBank
ZINC
PDB chain6nfh 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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PDB6nfh Accelerating Lead Identification by High Throughput Virtual Screening: Prospective Case Studies from the Pharmaceutical Industry.
Resolution1.4 Å
Binding residue
(original residue number in PDB)		L408 G409 V416 A428 K430 T474 M477 G480 L528
Binding residue
(residue number reindexed from 1)		L20 G21 V28 A40 K42 T86 M89 G92 L140
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.15,Kd=0.07uM
Enzymatic activity
Catalytic site (original residue number in PDB) D521 A523 R525 N526 D539
Catalytic site (residue number reindexed from 1) D133 A135 R137 N138 D151
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
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Biological Process
External links
PDB RCSB:6nfh, PDBe:6nfh, PDBj:6nfh
PDBsum6nfh
PubMed30817167
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

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