2026-05-23_00000232
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ligand
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9T0T
Crystal Structure of the correct enantiomer bound to the PH domain of Btk;
X-ray diffraction 1.73Å
Protein #1
169 residues (99% resolved)
Raw Sequence ...
AAVILESIFLKRSQQKKKTSPLNFKKRLFLLTVHKLSYYEYDFERGRRGSKKGSIDVEKITCVETVVPEKNPPPERQIPRRGEESSEMEQISIIERFPYPFQVVYDEGPLYVFSPTEELRKRWIHQLKNVIRYNSDLVQKYHPSFWIDGQYLCCSQTAKNAMGCQILEN
Canonical Sequence ...
AAVILESIFLKRSQQKKKTSPLNFKKRLFLLTVHKLSYYEYDFERGRRGSKKGSIDVEKITCVETVVPEKNPPPERQIPRRGEESSEMEQISIIERFPYPFQVVYDEGPLYVFSPTEELRKRWIHQLKNVIRYNSDLVQKYHPSFWIDGQYLCCSQTAKNAMGCQILEN
Non polymer #2
A1JS0
InChI=1S/C15H12BrClO3/c16-11-2-1-3-12(17)14(11)8-4-5-9-10(15(18)19)7-20-13(9)6-8/h1-3,7-8H,4-6H2,(H,18,19)/t8-/m1/s1
InChI=1S/C15H12BrClO3/c16-11-2-1-3-12(17)14(11)8-4-5-9-10(15(18)19)7-20-13(9)6-8/h1-3,7-8H,4-6H2,(H,18,19)/t8-/m1/s1
SMILES: c1cc(c(c(c1)Br)[C@@H]2CCc3c(coc3C2)C(=O)O)Cl
c1cc(c(c(c1)Br)[C@@H]2CCc3c(coc3C2)C(=O)O)Cl
Non polymer #3
A1JS1
InChI=1S/C15H10BrClO4/c16-9-2-1-3-10(17)13(9)7-4-11(18)14-8(15(19)20)6-21-12(14)5-7/h1-3,6-7H,4-5H2,(H,19,20)/t7-/m0/s1
InChI=1S/C15H10BrClO4/c16-9-2-1-3-10(17)13(9)7-4-11(18)14-8(15(19)20)6-21-12(14)5-7/h1-3,6-7H,4-5H2,(H,19,20)/t7-/m0/s1
SMILES: c1cc(c(c(c1)Br)[C@@H]2Cc3c(c(co3)C(=O)O)C(=O)C2)Cl
c1cc(c(c(c1)Br)[C@@H]2Cc3c(c(co3)C(=O)O)C(=O)C2)Cl
Non polymer #4
MG
InChI=1S/Mg/q+2
InChI=1S/Mg/q+2
SMILES: [Mg+2]
[Mg+2]
Non polymer #5
ZN
InChI=1S/Zn/q+2
InChI=1S/Zn/q+2
SMILES: [Zn+2]
[Zn+2]
Biounit #1
homo-dimer
Download coordinates
Biounit #2
homo-dimer
Download coordinates
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Model
Reference
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