MolNFT v1 · #170197 · protein

Crystal structure of human carbonic anhydrase I in complex with 4-(3- (2-((4-FLUOROBENZYL)AMINO)ETHYL)UREIDO) benzenesulfonamide

6XZS · Carbonic anhydrase 1: “Crystal structure of human carbonic anhydrase I in complex with 4-(3- (2-((4-FLUOROBENZYL)AMINO)ETHYL)UREIDO)…”. X-ray diffraction, 2 ligands (O5K, ZN), 5 pockets (best druggability 0.65). MolNFT v1 #170197 on…

PDB: 6XZS
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: O5K, ZN
Pockets: 5 · best druggability 0.65

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

O5K · 1-[2-[(4-fluorophenyl)methylamino]ethyl]-3-(4-sulfamoylphenyl)urea · ligand · 2 copies · chains A, B
ZN · Zinc ion · metal · 2 copies · chains A, B

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	403	0.65	0.79	55	empty
2	156	0.54	0.80	23	O5K
3	142	0.54	0.81	24	ZN, O5K
4	83	0.36	0.76	16	empty
5	86	0.35	0.75	15	empty

Interfaces

1 interface between chains.

A–B · 515 Å² buried · 7 hydrogen bonds · protein-protein

Compared structures

6XZS · Crystal structure of human carbonic anhydrase I in complex with… · 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 6XZS · PDBe 6XZS · UniProt P00915

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