MolNFT v1 · #151244 · protein

Structure of the bacillus anthracis sap S-layer assembly domain

6HHU · S-layer protein sap: “Structure of the bacillus anthracis sap S-layer assembly domain”. X-ray diffraction, 8 pockets (best druggability 0.62). MolNFT v1 #151244 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 6HHU
Type: protein
Length: 830 residues
Chains: 3
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: S-layer protein sap; Nanobody AF684; Nanobody AF694
UniProt: P49051
Pockets: 8 · best druggability 0.62

Structure

x-ray diffraction · 3 distinct chains · 4% helix, 52% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	S-layer protein sap	protein	588	4% helix, 52% strand	P49051
G	Nanobody AF684	protein	119	3% helix, 54% strand	—
H	Nanobody AF694	protein	123	5% helix, 51% strand	—

Pockets

8 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	61	0.62	0.92	20	empty
2	444	0.61	0.75	52	empty
3	275	0.58	0.78	33	empty
4	75	0.45	0.82	19	empty
5	143	0.42	0.75	26	empty

Interfaces

2 interfaces between chains.

A–G · 1118 Å² buried · 18 hydrogen bonds · protein-protein
A–H · 625 Å² buried · 9 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 3 modified, 2 disulfide (engineered, disulfide).

Compared structures

6HHU · Structure of the Bacillus anthracis Sap S-layer assembly domain · the same entry in another collection · chain A against A, TM-score 1.00
P49051 · AlphaFold monomer V2.0 prediction for S-layer protein sap (P49051) · a predicted model of the same protein · chain A against A, TM-score 0.98

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 P49051
Elsewhere: RCSB PDB 6HHU · PDBe 6HHU · UniProt P49051

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