MolNFT v1 · #149654 · protein

Crystal structure of the computationally designed IKA4 protein

6G6Q: “Crystal structure of the computationally designed IKA4 protein”. X-ray diffraction, 18 pockets (best druggability 0.72). MolNFT v1 #149654 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 6G6Q
Type: protein
Length: 1,895 residues
Chains: 12
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: IKA4
Pockets: 18 · best druggability 0.72

Structure

x-ray diffraction · 7 distinct chains · 0% helix, 57% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, D	IKA4	protein	158	0% helix, 56% strand	—
B, L	IKA4	protein	157	0% helix, 58% strand	—
C	IKA4	protein	159	0% helix, 57% strand	—
E, K	IKA4	protein	156	0% helix, 56% strand	—
F	IKA4	protein	154	0% helix, 57% strand	—
G, J	IKA4	protein	160	0% helix, 54% strand	—
H, I	IKA4	protein	160	0% helix, 58% strand	—

Pockets

18 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	1036	0.72	0.76	60	empty
2	1003	0.72	0.75	64	empty
3	988	0.72	0.75	56	empty
4	1034	0.72	0.75	60	empty
5	1024	0.71	0.75	65	empty

Interfaces

15 interfaces between chains.

I–J · 1836 Å² buried · 19 hydrogen bonds · protein-protein
G–H · 1812 Å² buried · 13 hydrogen bonds · protein-protein
C–D · 1744 Å² buried · 19 hydrogen bonds · protein-protein
A–B · 1675 Å² buried · 15 hydrogen bonds · protein-protein
K–L · 1657 Å² buried · 15 hydrogen bonds · protein-protein

Compared structures

6G6Q · Crystal structure of the computationally designed Ika4 protein · 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 6G6Q · PDBe 6G6Q

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