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Crystal structure of human carbonic anhydrase isozyme xiii with 2- chloro-4-{[(4,6-dimethylpyrimidin-2-yl) SULFANYL]ACETYL}BENZENESULFONAMIDE
Analyse Crystal structure of human carbonic anhydrase isozyme xiii with 2… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4KNM
- Type
- protein
- Length
- 517 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Carbonic anhydrase 13
- EC
- 4.2.1.1
- UniProt
- Q8N1Q1
- Ligands
- E1E, ZN
- Pockets
- 7 · best druggability 0.61
Structure
x-ray diffraction · 2 distinct chains · 15% helix, 31% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Carbonic anhydrase 13 (EC 4.2.1.1) | protein | 259 | 16% helix, 31% strand | Q8N1Q1 |
| B | Carbonic anhydrase 13 (EC 4.2.1.1) | protein | 258 | 13% helix, 31% strand | Q8N1Q1 |
Ligands and binding sites
- E1E · 2-chloro-4-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetyl}benzenesulfonamide · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
- PGE · Triethylene glycol · additive · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 303 | 0.61 | 0.79 | 34 | PGE |
| 2 | 202 | 0.60 | 0.81 | 28 | ZN, E1E |
| 3 | 203 | 0.59 | 0.81 | 27 | E1E |
| 4 | 145 | 0.47 | 0.78 | 23 | empty |
| 5 | 112 | 0.41 | 0.76 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 454 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt Q8N1Q1
- Elsewhere: RCSB PDB 4KNM · PDBe 4KNM · UniProt Q8N1Q1
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