7Q26
Crystal structure of Angiotensin-1 converting enzyme N-domain in complex with dual ACE/NEP inhibitor AD013
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A, B (A, B) | Angiotensin-converting enzyme | polymer | 629 | 72606.5 | 2 | UniProt (P12821) Pfam (PF01401) | Homo sapiens (Human) | ACE,Dipeptidyl carboxypeptidase I,Kininase II |
| 2 | C (C) | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | branched | 424.4 | 1 | In PDB GlyTouCan (G42666HT) | |||
| 3 | D, F (D, F) | beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose | branched | 732.7 | 2 | In PDB GlyTouCan (G32152BH) | |||
| 4 | E, G (E, G) | alpha-L-fucopyranose-(1-6)-2-acetamido-2-deoxy-beta-D-glucopyranose | branched | 367.3 | 2 | In PDB GlyTouCan (G86851RC) | |||
| 5 | H, R (A, B) | (2~{S},5~{R})-5-(4-methylphenyl)-1-[2-[[(2~{S})-1-oxidanyl-1-oxidanylidene-4-phenyl-butan-2-yl]amino]ethanoyl]pyrrolidine-2-carboxylic acid | non-polymer | 424.5 | 2 | Chemie (8JV) | |||
| 6 | I, V (A, B) | ZINC ION | non-polymer | 65.4 | 2 | Chemie (ZN) | |||
| 7 | J, W (A, B) | CHLORIDE ION | non-polymer | 35.5 | 2 | Chemie (CL) | |||
| 8 | K, X (A, B) | MAGNESIUM ION | non-polymer | 24.3 | 2 | Chemie (MG) | |||
| 9 | L, M, Z (A, B) | ACETATE ION | non-polymer | 59.0 | 3 | Chemie (ACT) | |||
| 10 | AA, N (B, A) | PENTAETHYLENE GLYCOL | non-polymer | 238.3 | 2 | Chemie (1PE) | |||
| 11 | BA, O (B, A) | DI(HYDROXYETHYL)ETHER | non-polymer | 106.1 | 2 | Chemie (PEG) | |||
| 12 | P, Q (A) | 1,2-ETHANEDIOL | non-polymer | 62.1 | 2 | Chemie (EDO) | |||
| 13 | S (B) | 2-acetamido-2-deoxy-beta-D-glucopyranose | non-polymer | 221.2 | 1 | Chemie (NAG) | |||
| 14 | T (B) | TRIETHYLENE GLYCOL | non-polymer | 150.2 | 1 | Chemie (PGE) | |||
| 15 | U (B) | 3,6,9,12,15,18,21-HEPTAOXATRICOSANE-1,23-DIOL | non-polymer | 370.4 | 1 | Chemie (PE8) | |||
| 16 | Y (B) | TETRAETHYLENE GLYCOL | non-polymer | 194.2 | 1 | Chemie (PG4) | |||
| 17 | CA, DA (A, B) | water | water | 18.0 | 757 | Chemie (HOH) |
Sequence modifications
A, B: 1 - 628 (UniProt: P12821)
| PDB | External Database | Details |
|---|---|---|
| Gln 9 | Asn 38 | engineered mutation |
| Gln 25 | Asn 54 | engineered mutation |
| Gln 82 | Asn 111 | engineered mutation |
| Gln 117 | Asn 146 | engineered mutation |
| Gln 131 | Asn 160 | engineered mutation |
| Gln 289 | Asn 318 | engineered mutation |
| Arg 545 | Gln 574 | engineered mutation |
| Leu 576 | Pro 605 | engineered mutation |
| Leu 629 | - | expression tag |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 2 |
| Total formula weight | 145213.0 | |
| Branched | Number of molecules | 5 |
| Total formula weight | 2624.5 | |
| Non-Polymers* | Number of molecules | 21 |
| Total formula weight | 3025.4 | |
| All* | Total formula weight | 150862.9 |
