Download MendeleyNovel small molecule modulators of human hemoglobin oxygen binding identified by small molecule microarray screening
Safo, M.K., Chowdhury, N.To be published.
4L7Y
Deoxygenated Hb in complex with the allosteric effectors, IRL2500 and 2,3-DPG
- PDB DOI: https://doi.org/10.2210/pdb4L7Y/pdb
- Classification: OXYGEN TRANSPORT
- Organism(s): Homo sapiens
- Mutation(s): No
- Deposited: 2013-06-14 Released: 2013-07-03
Experimental Data Snapshot
- Method: X-RAY DIFFRACTION
- Resolution: 1.80 Å
- R-Value Free: 0.228
- R-Value Work: 0.203
- R-Value Observed: 0.203
Starting Model: experimental
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This is version 1.3 of the entry. See complete history.
Literature
To be published.
Macromolecules
Find similar proteins by:
(by identity cutoff) | 3D Structure
Entity ID: 1 | |||||
|---|---|---|---|---|---|
| Molecule | Chains | Sequence Length | Organism | Details | Image |
| Hemoglobin subunit alpha | 141 | Homo sapiens | Mutation(s): 0 |  | |
UniProt & NIH Common Fund Data Resources | |||||
Find proteins for P69905 (Homo sapiens) Explore P69905 Go to UniProtKB: P69905 | |||||
PHAROS: P69905 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P69905 | ||||
Sequence AnnotationsExpand | |||||
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Find similar proteins by:
(by identity cutoff) | 3D Structure
Entity ID: 2 | |||||
|---|---|---|---|---|---|
| Molecule | Chains | Sequence Length | Organism | Details | Image |
| Hemoglobin subunit beta | 146 | Homo sapiens | Mutation(s): 0 |  | |
UniProt & NIH Common Fund Data Resources | |||||
Find proteins for P68871 (Homo sapiens) Explore P68871 Go to UniProtKB: P68871 | |||||
PHAROS: P68871 GTEx: ENSG00000244734 | |||||
Entity Groups | |||||
| Sequence Clusters | 30% Identity50% Identity70% Identity90% Identity95% Identity100% Identity | ||||
| UniProt Group | P68871 | ||||
Sequence AnnotationsExpand | |||||
| |||||
Small Molecules
| Ligands 3 Unique | |||||
|---|---|---|---|---|---|
| ID | Chains | Name / Formula / InChI Key | 2D Diagram | 3D Interactions | |
| MH0 Query on MH0 | E [auth A], F [auth B], H [auth C], I [auth D] | Mesoheme C34 H36 Fe N4 O4 CKMCSMAXNUVLQI-RGGAHWMASA-N |  | ||
| IRL Query on IRL | G [auth B] | (2R)-2-({(2S)-3-(biphenyl-4-yl)-2-[(3,5-dimethylbenzoyl)(methyl)amino]propanoyl}amino)-3-(1H-indol-3-yl)propanoic acid (non-preferred name) C36 H35 N3 O4 UZDORQWMYRRLQV-SAIUNTKASA-N |  | ||
| DG2 Query on DG2 | J [auth D], K [auth D] | (2R)-2,3-diphosphoglyceric acid C3 H8 O10 P2 XOHUEYCVLUUEJJ-UWTATZPHSA-N |  | ||
Experimental Data & Validation
Experimental Data
- Method: X-RAY DIFFRACTION
- Resolution: 1.80 Å
- R-Value Free: 0.228
- R-Value Work: 0.203
- R-Value Observed: 0.203
- Space Group: P 21 21 2
Unit Cell:
| Length ( Å ) | Angle ( ˚ ) |
|---|---|
| a = 95.75 | α = 90 |
| b = 98.23 | β = 90 |
| c = 65.34 | γ = 90 |
| Software Name | Purpose |
|---|---|
| CrystalClear | data collection |
| CNS | refinement |
| d*TREK | data reduction |
| d*TREK | data scaling |
| CNS | phasing |
Entry History
Deposition Data
- Released Date: 2013-07-03 Deposition Author(s): Safo, M.K., Chowdhury, N.
Revision History (Full details and data files)
- Version 1.0: 2013-07-03
Type: Initial release - Version 1.1: 2014-04-16
Changes: Other - Version 1.2: 2016-07-27
Changes: Non-polymer description - Version 1.3: 2023-11-08
Changes: Data collection, Database references, Derived calculations, Refinement description
