MolNFT v1 · #148060 · protein
Crystal structure of human carbonic anhydrase I in complex with the 4- (4 acetyl-3-benzylpiperazine-1 CARBONYL)BENZENE-1-sulfonamide inhibitor
6EVR · Carbonic anhydrase 1: “Crystal structure of human carbonic anhydrase I in complex with the 4- (4 acetyl-3-benzylpiperazine-1…”. X-ray diffraction, 2 ligands (BZW, ZN), 4 pockets (best druggability 0.53). MolNFT v1 #148060 on…
- PDB
- 6EVR
- 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
- BZW, ZN
- Pockets
- 4 · best druggability 0.53
Structure
x-ray diffraction · 1 distinct chain · 18% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Carbonic anhydrase 1 (EC 4.2.1.1) | protein | 257 | 18% helix, 30% strand | P00915 |
Ligands and binding sites
- BZW · 4-[(3~{S})-4-ethanoyl-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 | 153 | 0.53 | 0.79 | 23 | ZN, BZW |
| 2 | 161 | 0.52 | 0.79 | 28 | BZW |
| 3 | 83 | 0.37 | 0.77 | 16 | empty |
| 4 | 81 | 0.36 | 0.76 | 15 | empty |
Compared structures
- 6EVR · Crystal structure of human carbonic anhydrase I in complex with the 4-(4… · 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 A 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 6EVR · PDBe 6EVR · UniProt P00915
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