2025-04-12_00000247|ligand|9H1C

Crystal structure of Angiotensin-1 converting enzyme C-domain in complex with dual ACE/NEP inhibitor AD014; X-ray diffraction 1.80Å

Protein #1 597 residues (98% resolved)

Raw Sequence ...

LVTDEAEASKFVEEYDRTSQVVWNEYAGANWNYNTNITTETSKILLQKNMQIAQHTLKYGTQARKFDVNQLQNTTIKRIIKKVQDLERAALPAQELEEYNKILLDMETTYSVATVCHPQGSCLQLEPDLTNVMATSRKYEDLLWAWEGWRDKAGRAILQFYPKYVELINQAARLNGYVDAGDSWRSMYETPSLEQDLERLFQELQPLYLNLHAYVRRALHRHYGAQHINLEGPIPAHLLGNMWAQTWSNIYDLVVPFPSAPSMDTTEAMLKQGWTPRRMFKEADDFFTSLGLLPVPPEFWQKSMLEKPTDGREVVCHASAWDFYNGKDFRIKQCTTVNLEDLVVAHHEMGHIQYFMQYKDLPVALREGANPGFHEAIGDVLALSVSTPKHLHSLNLLSSEGGSDEHDINFLMKMALDKIAFIPFSYLVDQWRWRVFDGSITKENYNQEWWSLRLKYQGLCPPVPRTQGDFDPGAKFHIPSSVPYIRYFVSFIIQFQFHEALCQAAGHTGPLHKCDIYQSKEAGQRLATAMKLGFSRPWPEAMQLITGQPQMSASAMLSYFKPLLDWLRTENELHGEKLGWPQYNWTPNSARSEGPLP

Canonical Sequence ...

Non polymer #2 A1IRQ

InChI=1S/C22H24N2O6S/c25-15-6-4-13(5-7-15)10-19(31)21(28)23-12-20(27)24-17(8-9-18(24)22(29)30)14-2-1-3-16(26)11-14/h1-7,11,17-19,25-26,31H,8-10,12H2,(H,23,28)(H,29,30)/t17-,18+,19+/m1/s1

SMILES: c1cc(cc(c1)O)[C@H]2CC[C@H](N2C(=O)CNC(=O)[C@H](Cc3ccc(cc3)O)S)C(=O)O

c1cc(cc(c1)O)[C@H]2CC[C@H](N2C(=O)CNC(=O)[C@H](Cc3ccc(cc3)O)S)C(=O)O

Non polymer #3 BO3

InChI=1S/BH3O3/c2-1(3)4/h2-4H

SMILES: B(O)(O)O

B(O)(O)O

Non polymer #4 CL

InChI=1S/ClH/h1H/p-1

SMILES: [Cl-]

[Cl-]

Non polymer #5 EDO

InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2

SMILES: C(CO)O

C(CO)O

Non polymer #6 IMD

InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)/p+1

SMILES: c1c[nH+]c[nH]1

c1c[nH+]c[nH]1

Non polymer #7 NAG

InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1

SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O

CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O

Non polymer #8 PGE

InChI=1S/C6H14O4/c7-1-3-9-5-6-10-4-2-8/h7-8H,1-6H2

SMILES: C(COCCOCCO)O

C(COCCOCCO)O

Non polymer #9 ZN

InChI=1S/Zn/q+2

SMILES: [Zn+2]

[Zn+2]

Biounit #1 hetero-1-1-mer

Reference