2025-11-01_00000228|ligand|9HTR

Structure of CypD in complex with an inhibitor.; X-ray diffraction 2.25Å

Protein #1 165 residues (99% resolved)

Raw Sequence ...

MGNPLVYLDVDANGKPLGRVVLELKADVVPKTAENFRALCTGEKGFGYKGSTFHRVIPSFMCQAGDFTNHNGTGGKSIYGSRFPDENFTLKHVGPGVLSMANAGPNTNGSQFFICTIKTDWLDGKHVVFGHVIEGMDVVKKIESFGSKSGRTSKKIVITDCGQLS

Canonical Sequence ...

MGNPLVYLDVDANGKPLGRVVLELKADVVPKTAENFRALCTGEKGFGYKGSTFHRVIPSFMCQAGDFTNHNGTGGKSIYGSRFPDENFTLKHVGPGVLSMANAGPNTNGSQFFICTIKTDWLDGKHVVFGHVIEGMDVVKKIESFGSKSGRTSKKIVITDCGQLS

Non polymer #2 A1IU3

InChI=1S/C30H32BrN5O4/c31-22-9-4-5-10-25(22)35-13-6-14-36(35)29(38)28(20-7-2-1-3-8-20)34-30(39)32-17-19-11-12-23-21(15-19)27-16-24(33-23)26(37)18-40-27/h1-5,7-12,15,24,26-28,33,37H,6,13-14,16-18H2,(H2,32,34,39)/t24-,26-,27+,28-/m1/s1

InChI=1S/C30H32BrN5O4/c31-22-9-4-5-10-25(22)35-13-6-14-36(35)29(38)28(20-7-2-1-3-8-20)34-30(39)32-17-19-11-12-23-21(15-19)27-16-24(33-23)26(37)18-40-27/h1-5,7-12,15,24,26-28,33,37H,6,13-14,16-18H2,(H2,32,34,39)/t24-,26-,27+,28-/m1/s1

SMILES: c1ccc(cc1)[C@@H](C(=O)N2CCCN2c3ccccc3Br)NC(=O)NCc4ccc5c(c4)[C@H]6C[C@@H](N5)[C@@H](CO6)O

c1ccc(cc1)[C@@H](C(=O)N2CCCN2c3ccccc3Br)NC(=O)NCc4ccc5c(c4)[C@H]6C[C@@H](N5)[C@@H](CO6)O

Biounit #1 monomer

Reference