MolNFT v1 · #154985 · protein

Crystal structure of sure

6KSU · ALPHA/BETA hydrolase: “Crystal structure of sure”. X-ray diffraction, 2 ligands (YT3, SO4), 8 pockets (best druggability 0.82). MolNFT v1 #154985 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 6KSU
Type: protein
Length: 881 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: ALPHA/BETA hydrolase
UniProt: A0A4Q6RSJ1
Ligands: YT3, SO4
Pockets: 8 · best druggability 0.82

Structure

x-ray diffraction · 2 distinct chains · 30% helix, 25% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	ALPHA/BETA hydrolase	protein	442	30% helix, 25% strand	A0A4Q6RSJ1
B	ALPHA/BETA hydrolase	protein	439	31% helix, 24% strand	A0A4Q6RSJ1

Ligands and binding sites

YT3 · Yttrium (III) ion · metal · chains B
SO4 · Sulfate ion · ion · 4 copies · chains A, B
MLI · Malonate ion · additive · chains A

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

Pockets

8 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	531	0.82	0.88	84	empty
2	444	0.60	0.75	53	empty
3	365	0.57	0.75	54	empty
4	305	0.54	0.75	54	empty
5	66	0.36	0.78	18	empty

Interfaces

1 interface between chains.

A–B · 1172 Å² buried · 11 hydrogen bonds · protein-protein

Compared structures

6KSU · Crystal structure of SurE · 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 A0A4Q6RSJ1
Elsewhere: RCSB PDB 6KSU · PDBe 6KSU · UniProt A0A4Q6RSJ1

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