2025-01-25_00000015
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ligand
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8RIB
N-terminal domain of Trypanosoma brucei PEX14 in complex with a pyrazolo-pyrazolo[4,3-c]pyridin-3-yl compound showing a novel binding pose;
X-ray diffraction 1.13Å
Protein #1
69 residues (90% resolved)
Raw Sequence ...
GAMWHTHSEREKRVSNAVEFLLDSRVRRTPTSSKVHFLKSKGLSAEEI(CME)EAFTKVGQPKTLNEIKRILS
Canonical Sequence ...
GAMWHTHSEREKRVSNAVEFLLDSRVRRTPTSSKVHFLKSKGLSAEEICEAFTKVGQPKTLNEIKRILS
Non polymer #2
CL
InChI=1S/ClH/h1H/p-1
InChI=1S/ClH/h1H/p-1
SMILES: [Cl-]
[Cl-]
Non polymer #3
EDO
InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2
SMILES: C(CO)O
C(CO)O
Non polymer #4
MLI
InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-2
InChI=1S/C3H4O4/c4-2(5)1-3(6)7/h1H2,(H,4,5)(H,6,7)/p-2
SMILES: C(C(=O)[O-])C(=O)[O-]
C(C(=O)[O-])C(=O)[O-]
Non polymer #5
NA
InChI=1S/Na/q+1
InChI=1S/Na/q+1
SMILES: [Na+]
[Na+]
Non polymer #6
OJN
InChI=1S/C29H33N5O2S/c1-36-27-12-9-21(23-5-3-4-6-24(23)27)18-33-15-13-26-25(19-33)28(32-34(26)16-14-30)29(35)31-17-20-7-10-22(37-2)11-8-20/h3-12H,13-19,30H2,1-2H3,(H,31,35)
InChI=1S/C29H33N5O2S/c1-36-27-12-9-21(23-5-3-4-6-24(23)27)18-33-15-13-26-25(19-33)28(32-34(26)16-14-30)29(35)31-17-20-7-10-22(37-2)11-8-20/h3-12H,13-19,30H2,1-2H3,(H,31,35)
SMILES: COc1ccc(c2c1cccc2)CN3CCc4c(c(nn4CCN)C(=O)NCc5ccc(cc5)SC)C3
COc1ccc(c2c1cccc2)CN3CCc4c(c(nn4CCN)C(=O)NCc5ccc(cc5)SC)C3
Biounit #1
monomer
Download coordinates
Biounit #2
monomer
Download coordinates
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Model
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