MolNFT v1 · #80961 · protein

Coccomyxa beta-carbonic anhydrase in complex with thiocyanate

3UCM: “Coccomyxa beta-carbonic anhydrase in complex with thiocyanate”. X-ray diffraction, 2 ligands (ZN, SCN), 6 pockets (best druggability 0.51). MolNFT v1 #80961 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 3UCM
Type: protein
Length: 444 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Carbonic anhydrase
EC: 4.2.1.1
UniProt: Q96554
Ligands: ZN, SCN
Pockets: 6 · best druggability 0.51

Structure

x-ray diffraction · 1 distinct chain · 48% helix, 15% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Carbonic anhydrase (EC 4.2.1.1)	protein	222	48% helix, 15% strand	Q96554

Ligands and binding sites

ZN · Zinc ion · metal · 2 copies · chains A, B
SCN · Thiocyanate ion · ion · 3 copies · chains A, B

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	99	0.51	0.82	25	SCN
2	80	0.48	0.82	24	ZN, SCN
3	154	0.47	0.77	16	empty
4	188	0.45	0.74	20	empty
5	130	0.41	0.75	20	empty

Interfaces

1 interface between chains.

A–B · 3158 Å² buried · 41 hydrogen bonds · protein-protein

Compared structures

3UCM · Coccomyxa beta-carbonic anhydrase in complex with thiocyanate · the same entry in another collection · chain A against A, TM-score 1.00

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 Q96554
Elsewhere: RCSB PDB 3UCM · PDBe 3UCM · UniProt Q96554

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