MolNFT v1 · #83463 · protein

Crystal structure of estfa (fe-lacking apo form)

3WJ2 · Carboxylesterase: “Crystal structure of estfa (fe-lacking apo form)”. X-ray diffraction, 7 pockets (best druggability 0.84). MolNFT v1 #83463 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 3WJ2
Type: protein
Length: 1,199 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Carboxylesterase
EC: 3.1.1.1
UniProt: Q2PCE5
Pockets: 7 · best druggability 0.84

Structure

x-ray diffraction · 2 distinct chains · 42% helix, 19% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Carboxylesterase (EC 3.1.1.1)	protein	299	43% helix, 19% strand	Q2PCE5
B, C, D	Carboxylesterase (EC 3.1.1.1)	protein	300	42% helix, 19% strand	Q2PCE5

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	753	0.84	0.87	83	empty
2	889	0.84	0.85	88	empty
3	689	0.83	0.87	67	empty
4	1093	0.82	0.83	94	empty
5	444	0.80	0.88	56	empty

Interfaces

6 interfaces between chains.

B–C · 1506 Å² buried · 40 hydrogen bonds · protein-protein
A–D · 1485 Å² buried · 34 hydrogen bonds · protein-protein
C–D · 790 Å² buried · 6 hydrogen bonds · protein-protein
A–B · 784 Å² buried · 9 hydrogen bonds · protein-protein
B–D · 426 Å² buried · 13 hydrogen bonds · protein-protein

Compared structures

3WJ2 · Crystal structure of ESTFA (FE-lacking apo form) · 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 Q2PCE5
Elsewhere: RCSB PDB 3WJ2 · PDBe 3WJ2 · UniProt Q2PCE5

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