MolNFT v1 · #60183 · protein

B. thetaiotaomicron susd with maltoheptaose

3CK9: “B. thetaiotaomicron susd with maltoheptaose”. X-ray diffraction, 2 ligands (GLC, CA), 10 pockets (best druggability 0.71). MolNFT v1 #60183 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 3CK9
Type: protein
Length: 1,023 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Susd
UniProt: Q8A1G2
Ligands: GLC, CA
Pockets: 10 · best druggability 0.71

Structure

x-ray diffraction · 2 distinct chains · 44% helix, 6% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Susd	protein	508	45% helix, 6% strand	Q8A1G2
B	Susd	protein	515	44% helix, 5% strand	Q8A1G2

Ligands and binding sites

GLC · alpha-D-glucopyranose · sugar · 13 copies · chains A, B
CA · Calcium ion · metal · 4 copies · chains A, B
EDO · 1,2-ethanediol · additive · 13 copies · chains A, B

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

Pockets

10 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	945	0.71	0.75	88	empty
2	216	0.52	0.77	27	empty
3	141	0.46	0.77	24	EDO
4	124	0.44	0.77	24	empty
5	93	0.40	0.77	16	empty

Interfaces

1 interface between chains.

A–B · 470 Å² buried · 2 hydrogen bonds · protein-protein

Compared structures

3CK9 · B. thetaiotaomicron SusD with maltoheptaose · the same entry in another collection · chain A against A, TM-score 1.00
Q8A1G2 · AlphaFold monomer V2.0 prediction for starch-binding protein susd (Q8A1G2) · 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 Q8A1G2
Elsewhere: RCSB PDB 3CK9 · PDBe 3CK9 · UniProt Q8A1G2

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