MolNFT v1 · #124305 · protein

Computational design of self-assembling cyclic protein homooligomers

5KBA · Designed protein ANK1C2: “Computational design of self-assembling cyclic protein homooligomers”. X-ray diffraction, 4 pockets (best druggability 0.62). MolNFT v1 #124305 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 5KBA
Type: protein
Length: 633 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Designed protein ANK1C2
Pockets: 4 · best druggability 0.62

Structure

x-ray diffraction · 3 distinct chains · 53% helix, 0% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, C	Designed protein ANK1C2	protein	158	52% helix, 0% strand	—
B	Designed protein ANK1C2	protein	160	53% helix, 0% strand	—
D	Designed protein ANK1C2	protein	157	54% helix, 0% strand	—

Pockets

4 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	477	0.62	0.76	41	empty
2	97	0.61	0.88	17	empty
3	140	0.60	0.84	18	empty
4	112	0.57	0.84	19	empty

Interfaces

3 interfaces between chains.

A–B · 929 Å² buried · 10 hydrogen bonds · protein-protein
C–D · 905 Å² buried · 7 hydrogen bonds · protein-protein
A–C · 13 Å² buried · 0 hydrogen bonds · protein-protein

Compared structures

5KBA · Computational Design of Self-Assembling Cyclic Protein Homooligomers · 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
Elsewhere: RCSB PDB 5KBA · PDBe 5KBA

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