2026-04-04_00000094|ligand|9GUZ

NCS-1 bound to FDA ligand 2; X-ray diffraction 2.28Å

Protein #1 190 residues (97% 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

SMILES: C(COCCOCCOCCOCCO)O

C(COCCOCCOCCOCCO)O

Non polymer #3 A1IO4

InChI=1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44)

InChI=1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44)

SMILES: CCCCCCOC(=O)N=C(c1ccc(cc1)NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)OCC)c4ccccn4)N

CCCCCCOC(=O)N=C(c1ccc(cc1)NCc2nc3cc(ccc3n2C)C(=O)N(CCC(=O)OCC)c4ccccn4)N

Non polymer #4 ACY

InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)

SMILES: CC(=O)O

CC(=O)O

Non polymer #5 CA

InChI=1S/Ca/q+2

SMILES: [Ca+2]

[Ca+2]

Non polymer #6 NA

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

SMILES: C(COCCOCCOCCOCCOCCO)O

C(COCCOCCOCCOCCOCCO)O

Biounit #1 monomer

Biounit #2 monomer

Reference