2025-10-25_00000068
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ligand
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9FZV
Structure of cathepsin B1 from Schistosoma mansoni (SmCB1) in complex with a carborane inhibitor;
X-ray diffraction 2.20Å
Protein #1
254 residues (100% resolved)
Raw Sequence ...
VEIPSSFDSRKKWPRCKSIATIRDQSRCGSCWAFGAVEAMSDRSCIQSGGKQNVELSAVDLLSCCESCGLGCEGGILGPAWDYWVKEGIVTGSSKENHAGCEPYPFPKCEHHTKGKYPPCGSKIYKTPRCKQTCQKKYKTPYTQDKHRGKSSYNVKNDEKAIQKEIMKYGPVEAGFTVYEDFLNYKSGIYKHITGETLGGHAIRIIGWGVENKAPYWLIANSWNEDWGENGYFRIVRGRDECSIESEVTAGRIN
Canonical Sequence ...
VEIPSSFDSRKKWPRCKSIATIRDQSRCGSCWAFGAVEAMSDRSCIQSGGKQNVELSAVDLLSCCESCGLGCEGGILGPAWDYWVKEGIVTGSSKENHAGCEPYPFPKCEHHTKGKYPPCGSKIYKTPRCKQTCQKKYKTPYTQDKHRGKSSYNVKNDEKAIQKEIMKYGPVEAGFTVYEDFLNYKSGIYKHITGETLGGHAIRIIGWGVENKAPYWLIANSWNEDWGENGYFRIVRGRDECSIESEVTAGRIN
Non polymer #2
A1IHQ
InChI=1S/C17H17B10ClN3O2S/c28-11-3-1-2-10(6-11)7-12(14(33)31-15(9-29)4-5-15)30-13(32)8-34-27-22-17-16-18(17,22)20(16)21(16)19(16,17)23(17,22,27)25(19,21,27)26(20,21,27)24(18,20,22)27/h1-3,6,9,12,29H,4-5,7-8H2,(H,30,32)(H,31,33)/q+2/b29-9+/t12-/m0/s1
InChI=1S/C17H17B10ClN3O2S/c28-11-3-1-2-10(6-11)7-12(14(33)31-15(9-29)4-5-15)30-13(32)8-34-27-22-17-16-18(17,22)20(16)21(16)19(16,17)23(17,22,27)25(19,21,27)26(20,21,27)24(18,20,22)27/h1-3,6,9,12,29H,4-5,7-8H2,(H,30,32)(H,31,33)/q+2/b29-9+/t12-/m0/s1
SMILES: [H]/N=C/C1(CC1)NC(=O)[C@H](Cc2cccc(c2)Cl)NC(=O)CSB3456B789B312B737B88%10B944B559B611B232[C+]783B4%105[C+]1923
[H]/N=C/C1(CC1)NC(=O)[C@H](Cc2cccc(c2)Cl)NC(=O)CSB3456B789B312B737B88%10B944B559B611B232[C+]783B4%105[C+]1923
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
Biounit #1
monomer
Download coordinates
Biounit #2
monomer
Download coordinates
Biounit #3
monomer
Download coordinates
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