MolNFT v1 · #111838 · protein

Serratia marcescens chitinase B complexed with macrolide inhibitor 33

4Z2L: “Serratia marcescens chitinase B complexed with macrolide inhibitor 33”. X-ray diffraction, 2 ligands (M6F, CL), 2 pockets (best druggability 0.74). MolNFT v1 #111838 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 4Z2L
Type: protein
Length: 498 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Chitinase B
EC: 3.2.1.14
UniProt: P11797
Ligands: M6F, CL
Pockets: 2 · best druggability 0.74

Structure

x-ray diffraction · 1 distinct chain · 32% helix, 20% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Chitinase B (EC 3.2.1.14)	protein	498	32% helix, 20% strand	P11797

Ligands and binding sites

M6F · (3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-7,10,12,13-tetrahydroxy-3,5,7,9,11,13-hexamethyl-2-oxo-6-(prop-2-yn-1-yloxy)oxacyclotetradecan-4-yl {3-[N'-(methylcarbamoyl)carbamimidamido]propyl}carbamate · ligand · chains A
CL · Chloride ion · ion · chains A
GOL · Glycerol · additive · 4 copies · chains A

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

Pockets

2 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	872	0.74	0.78	68	M6F
2	69	0.38	0.78	15	empty

Modifications

Observed in the structure: 1 disulfide (disulfide).

Compared structures

4Z2L · Serratia marcescens Chitinase B complexed with macrolide inhibitor 33 · the same entry in another collection · chain A against A, TM-score 1.00
P11797 · AlphaFold monomer V2.0 prediction for chitinase B (P11797) · a predicted model of the same protein · chain A against A, TM-score 0.97

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 P11797
Elsewhere: RCSB PDB 4Z2L · PDBe 4Z2L · UniProt P11797

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