Structure of PDB 1bwn Chain B Binding Site BS02

Receptor Information
>1bwn Chain B (length=161) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AAVILESIFLKRSQQKKKTSPLNFKKRLFLLTVHKLSYYKYDFERGRRGS
KKGSIDVEKITCVETVVPEKNPPPERQIEMEQISIIERFPYPFQVVYDEG
PLYVFSPTEELRKRWIHQLKNVIRYNSDLVQKYHPCFWIDGQYLCCSQTA
KNAMGCQILEN
Ligand information
Ligand ID4IP
InChIInChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)2(8)5(23-27(15,16)17)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3-,4+,5-,6-/m0/s1
InChIKeyCIPFCGZLFXVXBG-CNWJWELYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=P(O)(O)OC1C(O)C(OP(=O)(O)O)C(O)C(OP(=O)(O)O)C1OP(=O)(O)O
OpenEye OEToolkits 1.7.6[C@H]1([C@H](C([C@H]([C@H](C1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O
CACTVS 3.385O[CH]1[CH](O[P](O)(O)=O)[CH](O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O
OpenEye OEToolkits 1.7.6C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O)OP(=O)(O)O)O
CACTVS 3.385O[C@H]1[C@@H](O[P](O)(O)=O)[C@H](O)[C@@H](O[P](O)(O)=O)[C@H](O[P](O)(O)=O)[C@H]1O[P](O)(O)=O
FormulaC6 H16 O18 P4
NameINOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE
ChEMBLCHEMBL23552
DrugBankDB01863
ZINCZINC000012494830
PDB chain1bwn Chain B Residue 1 [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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PDB1bwn Structure of the PH domain from Bruton's tyrosine kinase in complex with inositol 1,3,4,5-tetrakisphosphate.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		K12 S14 Q15 Q16 K17 K18 S21 N24 R28 Y39
Binding residue
(residue number reindexed from 1)		K11 S13 Q14 Q15 K16 K17 S20 N23 R27 Y38
Annotation score1
Binding affinityMOAD: Kd=87nM
PDBbind-CN: -logKd/Ki=7.06,Kd=87nM
Enzymatic activity
Enzyme Commision number 2.7.10.2: non-specific protein-tyrosine kinase.
Gene Ontology
Biological Process
GO:0035556 intracellular signal transduction

View graph for
Biological Process
External links
PDB RCSB:1bwn, PDBe:1bwn, PDBj:1bwn
PDBsum1bwn
PubMed10196129
UniProtQ06187|BTK_HUMAN Tyrosine-protein kinase BTK (Gene Name=BTK)

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