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4MQ4
Crystal Structure of hPNMT in Complex with bisubstrate inhibitor N-(3-((((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)thio)propyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
- PDB DOI: https://doi.org/10.2210/pdb4MQ4/pdb
- Classification: TRANSFERASE/TRANSFERASE INHIBITOR
- Organism(s): Homo sapiens
- Expression System: Escherichia coli BL21(DE3)
- Mutation(s): No
- Deposited: 2013-09-15 Released: 2014-10-15
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 2.20 ?
- R-Value Free: 0.221
- R-Value Work: 0.181
- R-Value Observed: 0.183
This is version 1.2 of the entry. See complete history.
Literature
Macromolecules
Find similar proteins by:
(by identity cutoff) | 3D Structure
Entity ID: 1 | |||||
|---|---|---|---|---|---|
| Molecule | Chains | Sequence Length | Organism | Details | Image |
| Phenylethanolamine N-methyltransferase | 289 | Homo sapiens | Mutation(s): 0 Gene Names: PNMT, PENT EC: 2.1.1.28 |  | |
UniProt & NIH Common Fund Data Resources | |||||
Find proteins for P11086 (Homo sapiens) Explore P11086 Go to UniProtKB: P11086 | |||||
PHAROS: P11086 GTEx: ENSG00000141744 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P11086 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 2 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| 2D5 Query on 2D5 | C [auth A], E [auth B] | 5'-S-(3-{[(3R)-1,2,3,4-tetrahydroisoquinolin-3-ylcarbonyl]amino}propyl)-5'-thioadenosine C23 H29 N7 O4 S HMZSUDMWDJASBZ-AXKRAVOISA-N |  | ||
| TRS Query on TRS | D [auth A], F [auth B] | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL C4 H12 N O3 LENZDBCJOHFCAS-UHFFFAOYSA-O |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 2.20 ?
- R-Value Free: 0.221
- R-Value Work: 0.181
- R-Value Observed: 0.183
- Space Group: P 43 21 2
Unit Cell:
| Length ( ? ) | Angle ( ? ) |
|---|---|
| a = 94.15 | ¦Á = 90 |
| b = 94.15 | ¦Â = 90 |
| c = 188.16 | ¦Ă = 90 |
| Software Name | Purpose |
|---|---|
| Blu-Ice | data collection |
| PHASER | phasing |
| PHENIX | refinement |
| XDS | data reduction |
| SCALA | data scaling |
Entry History
Deposition Data
- Released Date: 2014-10-15 Deposition Author(s): Bart, A.G., Scott, E.E.
Revision History (Full details and data files)
- Version 1.0: 2014-10-15
Type: Initial release - Version 1.1: 2018-01-24
Changes: Derived calculations - Version 1.2: 2024-11-06
Changes: Data collection, Database references, Derived calculations, Structure summary
