MolNFT v1 · #22504 · protein

Crystal structure of escherichia COLI beta carbonic anhydrase

1T75 · Protein yadf: “Crystal structure of escherichia COLI beta carbonic anhydrase”. X-ray diffraction, 1 ligand (ZN), 12 pockets (best druggability 0.78). MolNFT v1 #22504 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 1T75
Type: protein
Length: 856 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Protein yadf
EC: 4.2.1.1
UniProt: P61517
Ligands: ZN
Pockets: 12 · best druggability 0.78

Structure

x-ray diffraction · 1 distinct chain · 52% helix, 14% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, D, E	Protein yadf (EC 4.2.1.1)	protein	214	52% helix, 14% strand	P61517

Ligands and binding sites

ZN · Zinc ion · metal · 4 copies · chains A, B, D, E

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

Pockets

12 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	843	0.78	0.81	95	empty
2	787	0.77	0.81	92	empty
3	72	0.75	0.98	23	empty
4	173	0.50	0.78	31	empty
5	84	0.42	0.79	16	empty

Interfaces

6 interfaces between chains.

A–B · 3100 Å² buried · 34 hydrogen bonds · protein-protein
D–E · 3096 Å² buried · 33 hydrogen bonds · protein-protein
A–D · 906 Å² buried · 12 hydrogen bonds · protein-protein
B–E · 857 Å² buried · 11 hydrogen bonds · protein-protein
B–D · 158 Å² buried · 0 hydrogen bonds · protein-protein

Compared structures

1T75 · Crystal structure of Escherichia coli beta carbonic anhydrase · the same entry in another collection · chain E against E, TM-score 1.00
P61517 · AlphaFold monomer V2.0 prediction for carbonic anhydrase 2 (P61517) · a predicted model of the same protein · chain E against A, TM-score 0.96

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 P61517
Elsewhere: RCSB PDB 1T75 · PDBe 1T75 · UniProt P61517

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