4BXK
Crystal structure of the Angiotensin-1 converting enzyme N-domain in complex with a domain-specific inhibitor
- PDB DOI: https://doi.org/10.2210/pdb4BXK/pdb
- Classification: HYDROLASE
- Organism(s): Homo sapiens
- Expression System: Cricetulus griseus
- Mutation(s): Yes 
- Deposited: 2013-07-12 Released: 2013-09-18 
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.20 Å
- R-Value Free: 0.220 
- R-Value Work: 0.187 
- R-Value Observed: 0.188 
This is version 2.1 of the entry. See complete history. 
Macromolecules
Find similar proteins by:
(by identity cutoff) | 3D Structure
Entity ID: 1 | |||||
---|---|---|---|---|---|
Molecule | Chains | Sequence Length | Organism | Details | Image |
ANGIOTENSIN-CONVERTING ENZYME | 629 | Homo sapiens | Mutation(s): 8  EC: 3.2.1 (PDB Primary Data), 3.4.15.1 (PDB Primary Data) | ||
UniProt & NIH Common Fund Data Resources | |||||
Find proteins for P12821 (Homo sapiens) Explore P12821  Go to UniProtKB:  P12821 | |||||
PHAROS:  P12821 GTEx:  ENSG00000159640  | |||||
Entity Groups   | |||||
Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
UniProt Group | P12821 | ||||
Sequence AnnotationsExpand | |||||
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Oligosaccharides
Entity ID: 2 | |||||
---|---|---|---|---|---|
Molecule | Chains | Length | 2D Diagram | Glycosylation | 3D Interactions |
alpha-L-fucopyranose-(1-6)-2-acetamido-2-deoxy-beta-D-glucopyranose | C | 2 | N-Glycosylation | ||
Glycosylation Resources | |||||
GlyTouCan:  G86851RC GlyCosmos:  G86851RC GlyGen:  G86851RC |
Entity ID: 3 | |||||
---|---|---|---|---|---|
Molecule | Chains | Length | 2D Diagram | Glycosylation | 3D Interactions |
2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose | D, F | 2 | N-Glycosylation | ||
Glycosylation Resources | |||||
GlyTouCan:  G42666HT GlyCosmos:  G42666HT GlyGen:  G42666HT |
Entity ID: 4 | |||||
---|---|---|---|---|---|
Molecule | Chains | Length | 2D Diagram | Glycosylation | 3D Interactions |
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 | E | 4 | N-Glycosylation | ||
Glycosylation Resources | |||||
GlyTouCan:  G32152BH GlyCosmos:  G32152BH GlyGen:  G32152BH |
Small Molecules
Ligands 7 Unique | |||||
---|---|---|---|---|---|
ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
1IU Query on 1IU | L [auth A], S [auth B] | [3-[[(2S)-1-azanyl-1-oxidanylidene-propan-2-yl]amino]-2-methyl-3-oxidanylidene-propyl]-[(1R)-1-[[(2R)-2-azanyl-3-(1H-1,2,3,4-tetrazol-5-yl)propanoyl]amino]-2-phenyl-ethyl]phosphinic acid C19 H29 N8 O5 P RAFOALGGQUIRNB-FAXLKDOZSA-N | |||
P6G Query on P6G | K [auth A], Q [auth B] | HEXAETHYLENE GLYCOL C12 H26 O7 IIRDTKBZINWQAW-UHFFFAOYSA-N | |||
NAG Query on NAG | T [auth B] | 2-acetamido-2-deoxy-beta-D-glucopyranose C8 H15 N O6 OVRNDRQMDRJTHS-FMDGEEDCSA-N | |||
PG4 Query on PG4 | P [auth B] | TETRAETHYLENE GLYCOL C8 H18 O5 UWHCKJMYHZGTIT-UHFFFAOYSA-N | |||
PEG Query on PEG | H [auth A], I [auth A], J [auth A], O [auth B], R [auth B] | DI(HYDROXYETHYL)ETHER C4 H10 O3 MTHSVFCYNBDYFN-UHFFFAOYSA-N | |||
ZN Query on ZN | M [auth A], U [auth B] | ZINC ION Zn PTFCDOFLOPIGGS-UHFFFAOYSA-N | |||
CL Query on CL | N [auth A], V [auth B] | CHLORIDE ION Cl VEXZGXHMUGYJMC-UHFFFAOYSA-M |
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.20 Å
- R-Value Free: 0.220 
- R-Value Work: 0.187 
- R-Value Observed: 0.188 
- Space Group: P 1
Unit Cell:
Length ( Å ) | Angle ( ˚ ) |
---|---|
a = 73.142 | α = 88.43 |
b = 77.255 | β = 64.28 |
c = 82.866 | γ = 75.29 |
Software Name | Purpose |
---|---|
REFMAC | refinement |
XDS | data reduction |
SCALA | data scaling |
PHASER | phasing |
Entry History 
Deposition Data
- Released Date: 2013-09-18  Deposition Author(s): Douglas, R.G., Sharma, R.K., Masuyer, G., Lubbe, L., Zamora, I., Acharya, K.R., Chibale, K., Sturrock, E.D.
Revision History (Full details and data files)
- Version 1.0: 2013-09-18
Type: Initial release - Version 1.1: 2013-09-25
Changes: Database references, Derived calculations - Version 1.2: 2013-11-06
Changes: Database references - Version 1.3: 2013-11-13
Changes: Atomic model, Derived calculations, Other, Refinement description - Version 2.0: 2020-07-29
Type: Remediation
Reason: Carbohydrate remediation
Changes: Advisory, Atomic model, Data collection, Derived calculations, Other, Structure summary - Version 2.1: 2023-12-20
Changes: Data collection, Database references, Refinement description, Structure summary