Research workbench
Crystal structure of human carbonic anhydrase I in complex with the 4- [(3S)-3 benzyl-4-(4-SULFAMOYLBENZOYL)PIPERAZINE -1-CARBONYL]BENZENE- 1-sulfonamide inhibitor
Analyse Crystal structure of human carbonic anhydrase I in complex with the 4- [(3S)-3… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6EX1
- Type
- protein
- Length
- 514 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Carbonic anhydrase 1
- EC
- 4.2.1.1
- UniProt
- P00915
- Ligands
- N19, ZN
- Pockets
- 4 · best druggability 0.55
Structure
x-ray diffraction · 1 distinct chain · 16% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Carbonic anhydrase 1 (EC 4.2.1.1) | protein | 257 | 16% helix, 30% strand | P00915 |
Ligands and binding sites
- N19 · 4-[(3~{R})-3-(phenylmethyl)piperazin-1-yl]carbonylbenzenesulfonamide · ligand · 2 copies · chains A, B
- ZN · Zinc ion · metal · 2 copies · chains A, B
- GOL · Glycerol · additive · 2 copies · chains A, B
- ACT · Acetate ion · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 170 | 0.55 | 0.80 | 24 | N19 |
| 2 | 179 | 0.54 | 0.79 | 25 | ZN, N19 |
| 3 | 85 | 0.36 | 0.75 | 16 | empty |
| 4 | 86 | 0.35 | 0.75 | 16 | empty |
Compared structures
- 6EX1 · Crystal structure of human carbonic anhydrase I in complex with the 4-[(3S)-3… · the same entry in another collection · chain A against A, TM-score 1.00
- P00915 · AlphaFold monomer V2.0 prediction for carbonic anhydrase 1 (P00915) · a predicted model of the same protein · chain B against A, TM-score 0.99
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 P00915
- Elsewhere: RCSB PDB 6EX1 · PDBe 6EX1 · UniProt P00915
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