Structure of PDB 6e4f Chain A Binding Site BS01

Receptor Information
>6e4f Chain A (length=270) 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
DERPTFKILLSNILDVMDEE
Ligand information
Ligand IDHRA
InChIInChI=1S/C25H23ClN4O4/c26-21-10-17(34-16-4-2-1-3-5-16)8-9-19(21)23(32)20-11-27-24-22(20)25(29-14-28-24)30-15-6-7-18(12-31)33-13-15/h1-5,8-11,14-15,18,31H,6-7,12-13H2,(H2,27,28,29,30)/t15-,18+/m1/s1
InChIKeyJSFCZQSJQXFJDS-QAPCUYQASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1ccc(cc1)Oc2ccc(c(c2)Cl)C(=O)c3c[nH]c4c3c(ncn4)NC5CCC(OC5)CO
CACTVS 3.385OC[CH]1CC[CH](CO1)Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23
CACTVS 3.385OC[C@@H]1CC[C@H](CO1)Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23
OpenEye OEToolkits 2.0.6c1ccc(cc1)Oc2ccc(c(c2)Cl)C(=O)c3c[nH]c4c3c(ncn4)N[C@@H]5CC[C@H](OC5)CO
ACDLabs 12.01C1CC(CO)OCC1Nc5c4c(C(c3ccc(Oc2ccccc2)cc3Cl)=O)cnc4ncn5
FormulaC25 H23 Cl N4 O4
Name1,5-anhydro-2-{[5-(2-chloro-4-phenoxybenzene-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2,3,4-trideoxy-D-erythro-hexitol
ChEMBLCHEMBL4756476
DrugBank
ZINC
PDB chain6e4f 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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PDB6e4f The BTK Inhibitor ARQ 531 Targets Ibrutinib-Resistant CLL and Richter Transformation.
Resolution1.15 Å
Binding residue
(original residue number in PDB)		L408 A428 K430 M449 I472 T474 M477 L528 D539 F540
Binding residue
(residue number reindexed from 1)		L20 A40 K42 M61 I84 T86 M89 L140 D151 F152
Annotation score1
Binding affinityMOAD: ic50=0.85nM
PDBbind-CN: -logKd/Ki=9.07,IC50=0.85nM
BindingDB: IC50=0.850nM
Enzymatic activity
Catalytic site (original residue number in PDB) D521 R525 N526 D539
Catalytic site (residue number reindexed from 1) D133 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
View graph for
Biological Process
External links
PDB RCSB:6e4f, PDBe:6e4f, PDBj:6e4f
PDBsum6e4f
PubMed30093506
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

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