2026-09-12_00000180
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ligand
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9QKI
NCS-1 bound to XChem ligand 12;
X-ray diffraction 1.90Å
Protein #1
190 residues (98% resolved)
Raw Sequence ...
MGKSNSKLKPEVVEELTRKTYFTEKEVQQWYKGFIKDCPSGQLDAAGFQKIYKQFFPFGDPTKFATFVFNVFDENKDGRIEFSEFIQALSVTSRGTLDEKLRWAFKLYDLDNDGYITRNEMLDIVDAIYQMVGNTVELPEEENTPEKRVDRIFAMMDKNADGKLTLQEFQEGSKADPSIVQALSLYDGLV
Canonical Sequence ...
MGKSNSKLKPEVVEELTRKTYFTEKEVQQWYKGFIKDCPSGQLDAAGFQKIYKQFFPFGDPTKFATFVFNVFDENKDGRIEFSEFIQALSVTSRGTLDEKLRWAFKLYDLDNDGYITRNEMLDIVDAIYQMVGNTVELPEEENTPEKRVDRIFAMMDKNADGKLTLQEFQEGSKADPSIVQALSLYDGLV
Non polymer #2
1PE
InChI=1S/C10H22O6/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h11-12H,1-10H2
InChI=1S/C10H22O6/c11-1-3-13-5-7-15-9-10-16-8-6-14-4-2-12/h11-12H,1-10H2
SMILES: C(COCCOCCOCCOCCO)O
C(COCCOCCOCCOCCO)O
Non polymer #3
A1I7R
InChI=1S/C22H18N2O3S/c1-16-7-11-19(12-8-16)27-20-13-9-18(10-14-20)24-28(25,26)21-6-2-4-17-5-3-15-23-22(17)21/h2-15,24H,1H3
InChI=1S/C22H18N2O3S/c1-16-7-11-19(12-8-16)27-20-13-9-18(10-14-20)24-28(25,26)21-6-2-4-17-5-3-15-23-22(17)21/h2-15,24H,1H3
SMILES: Cc1ccc(cc1)Oc2ccc(cc2)NS(=O)(=O)c3cccc4c3nccc4
Cc1ccc(cc1)Oc2ccc(cc2)NS(=O)(=O)c3cccc4c3nccc4
Non polymer #4
ACT
InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1
InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/p-1
SMILES: CC(=O)[O-]
CC(=O)[O-]
Non polymer #5
CA
InChI=1S/Ca/q+2
InChI=1S/Ca/q+2
SMILES: [Ca+2]
[Ca+2]
Non polymer #6
NA
InChI=1S/Na/q+1
InChI=1S/Na/q+1
SMILES: [Na+]
[Na+]
Non polymer #7
P6G
InChI=1S/C12H26O7/c13-1-3-15-5-7-17-9-11-19-12-10-18-8-6-16-4-2-14/h13-14H,1-12H2
InChI=1S/C12H26O7/c13-1-3-15-5-7-17-9-11-19-12-10-18-8-6-16-4-2-14/h13-14H,1-12H2
SMILES: C(COCCOCCOCCOCCOCCO)O
C(COCCOCCOCCOCCOCCO)O
Biounit #1
monomer
Download coordinates
Biounit #2
monomer
Download coordinates
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Model
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