MolNFT v1 · #95905 · protein

Crystal structure of engineered trimeric cortexillin-1 coiled-coil variant

4J4A: “Crystal structure of engineered trimeric cortexillin-1 coiled-coil variant”. X-ray diffraction, 1 ligand (PO4), 5 pockets (best druggability 0.58). MolNFT v1 #95905 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 4J4A
Type: protein
Length: 291 residues
Chains: 12
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Cortexillin-1
UniProt: Q54HG2
Ligands: PO4
Pockets: 5 · best druggability 0.58

Structure

x-ray diffraction · 9 distinct chains · 87% helix, 0% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, D, J	Cortexillin-1	protein	27	81% helix, 0% strand	Q54HG2
B, C	Cortexillin-1	protein	25	80% helix, 0% strand	Q54HG2
E	Cortexillin-1	protein	24	92% helix, 0% strand	Q54HG2
F	Cortexillin-1	protein	23	91% helix, 0% strand	Q54HG2
G	Cortexillin-1	protein	23	78% helix, 0% strand	Q54HG2
H	Cortexillin-1	protein	22	91% helix, 0% strand	Q54HG2
I	Cortexillin-1	protein	22	91% helix, 0% strand	Q54HG2
K	Cortexillin-1	protein	25	88% helix, 0% strand	Q54HG2
L	Cortexillin-1	protein	21	90% helix, 0% strand	Q54HG2

Ligands and binding sites

PO4 · Phosphate ion · ion · 2 copies · chains A, B, C, E, K

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

Pockets

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

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	194	0.58	0.80	28	empty
2	234	0.48	0.74	26	empty
3	78	0.40	0.78	10	empty
4	52	0.32	0.77	10	empty
5	60	0.32	0.75	15	empty

Interfaces

24 interfaces between chains.

A–C · 624 Å² buried · 10 hydrogen bonds · protein-protein
B–C · 614 Å² buried · 8 hydrogen bonds · protein-protein
A–B · 562 Å² buried · 4 hydrogen bonds · protein-protein
D–F · 552 Å² buried · 4 hydrogen bonds · protein-protein
J–K · 524 Å² buried · 5 hydrogen bonds · protein-protein

Compared structures

4J4A · Crystal Structure of Engineered Trimeric Cortexillin-1 Coiled-Coil Variant · the same entry in another collection · chain L against L, 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 Q54HG2
Elsewhere: RCSB PDB 4J4A · PDBe 4J4A · UniProt Q54HG2

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