7Q27
Crystal structure of Angiotensin-1 converting enzyme C-domain in complex with dual ACE/NEP inhibitor AD011
Entity
| Entity ID | Chain ID | Description | Type | Chain length | Formula weight | Number of molecules | DB Name (Accession) | Biological source | Descriptive keywords |
| 1 | A (A) | Angiotensin-converting enzyme | polymer | 597 | 68861.9 | 1 | UniProt (P12821) Pfam (PF01401) | Homo sapiens (Human) | ACE,Dipeptidyl carboxypeptidase I,Kininase II |
| 2 | B (B) | 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 | 1 | In PDB GlyTouCan (G32152BH) | |||
| 3 | C (A) | 2-acetamido-2-deoxy-beta-D-glucopyranose | non-polymer | 221.2 | 1 | Chemie (NAG) | |||
| 4 | D, E, F (A) | 1,2-ETHANEDIOL | non-polymer | 62.1 | 3 | Chemie (EDO) | |||
| 5 | G (A) | ACETATE ION | non-polymer | 59.0 | 1 | Chemie (ACT) | |||
| 6 | H (A) | ZINC ION | non-polymer | 65.4 | 1 | Chemie (ZN) | |||
| 7 | I (A) | (2~{S})-2-[[(2~{S})-1-[[(2~{S})-3-(1~{H}-indol-3-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-hexan-2-yl]amino]-4-phenyl-butanoic acid | non-polymer | 479.6 | 1 | Chemie (8KC) | |||
| 8 | J, K (A) | CHLORIDE ION | non-polymer | 35.5 | 2 | Chemie (CL) | |||
| 9 | L, M, N, O, P (A) | BORIC ACID | non-polymer | 61.8 | 5 | Chemie (BO3) | |||
| 10 | Q (A) | PENTAETHYLENE GLYCOL | non-polymer | 238.3 | 1 | Chemie (1PE) | |||
| 11 | R (A) | IMIDAZOLE | non-polymer | 69.1 | 1 | Chemie (IMD) | |||
| 12 | S (A) | water | water | 18.0 | 695 | Chemie (HOH) |
Sequence modifications
A: 37 - 633 (UniProt: P12821)
| PDB | External Database | Details |
|---|---|---|
| Gly 64 | Glu 669 | engineered mutation |
| Gln 90 | Asn 695 | engineered mutation |
| Gln 155 | Asn 760 | engineered mutation |
| Gln 337 | Asn 942 | engineered mutation |
| Gln 586 | Asn 1191 | engineered mutation |
Sequence viewer
Contents of the asymmetric unit
| Polymers | Number of chains | 1 |
| Total formula weight | 68861.9 | |
| Branched | Number of molecules | 1 |
| Total formula weight | 732.7 | |
| Non-Polymers* | Number of molecules | 16 |
| Total formula weight | 1698.9 | |
| All* | Total formula weight | 71293.4 |
