MolNFT v1 · #153052 · protein

Crystal structure of candida antarctica lipase B mutant - ss

6J1S: “Crystal structure of candida antarctica lipase B mutant - ss”. X-ray diffraction, 1 ligand (SO4), 6 pockets (best druggability 0.66). MolNFT v1 #153052 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 6J1S
Type: protein
Length: 636 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Lipase B
EC: 3.1.1.3
UniProt: P41365
Ligands: SO4
Pockets: 6 · best druggability 0.66

Structure

x-ray diffraction · 1 distinct chain · 35% helix, 16% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Lipase B (EC 3.1.1.3)	protein	318	35% helix, 16% strand	P41365

Ligands and binding sites

SO4 · Sulfate ion · ion · 3 copies · chains A, B
EDO · 1,2-ethanediol · additive · 2 copies · chains B
PEG · Di(hydroxyethyl)ether · additive · chains A

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

Pockets

6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	243	0.66	0.83	37	empty
2	291	0.65	0.81	40	empty
3	165	0.50	0.78	28	EDO
4	112	0.40	0.76	21	SO4
5	62	0.34	0.77	18	empty

Interfaces

1 interface between chains.

A–B · 661 Å² buried · 7 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 6 disulfide (disulfide).

Compared structures

6J1S · Crystal structure of Candida Antarctica Lipase B mutant - SS · the same entry in another collection · chain A against A, TM-score 1.00
P41365 · AlphaFold monomer V2.0 prediction for lipase B (P41365) · 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 P41365
Elsewhere: RCSB PDB 6J1S · PDBe 6J1S · UniProt P41365

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