MolNFT v1 · #125860 · protein

Crystal structure of human carbonic anhydrase isozyme xiii with 2,3,5, 6-tetrafluoro-4-(PROPYLTHIO)BENZENESULFONAMIDE

5LLN · Carbonic anhydrase 13: “Crystal structure of human carbonic anhydrase isozyme xiii with 2,3,5…”. X-ray diffraction, 2 ligands (3TV, ZN), 5 pockets (best druggability 0.70). MolNFT v1 #125860 on GenesisL1: 3D structure, binding sites…

PDB: 5LLN
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: 3TV, ZN
Pockets: 5 · best druggability 0.70

Structure

x-ray diffraction · 2 distinct chains · 16% helix, 31% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
B	Carbonic anhydrase 13 (EC 4.2.1.1)	protein	258	16% helix, 31% strand	Q8N1Q1
A	Carbonic anhydrase 13 (EC 4.2.1.1)	protein	259	16% helix, 32% strand	Q8N1Q1

Ligands and binding sites

3TV · 2,3,5,6-tetrafluoro-4-(propylsulfanyl) benzenesulfonamide · ligand · 2 copies · chains B, A
ZN · Zinc ion · metal · 2 copies · chains B, A
CIT · Citric acid · additive · 3 copies · chains B, A

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	192	0.70	0.87	35	empty
2	184	0.58	0.81	29	3TV
3	175	0.52	0.78	26	CIT, 3TV
4	101	0.44	0.78	22	empty
5	51	0.33	0.78	16	empty

Interfaces

1 interface between chains.

B–A · 739 Å² buried · 3 hydrogen bonds · protein-protein

Compared structures

5LLN · Crystal structure of human carbonic anhydrase isozyme XIII with… · the same entry in another collection · chain B against B, TM-score 1.00
Q8N1Q1 · AlphaFold monomer V2.0 prediction for carbonic anhydrase 13 (Q8N1Q1) · 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 Q8N1Q1
Elsewhere: RCSB PDB 5LLN · PDBe 5LLN · UniProt Q8N1Q1

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