MolNFT v1 · #40731 · protein

Cav-2 fibre head in complex with car D1

2J1K · Coxsackievirus and adenovirus receptor: “Cav-2 fibre head in complex with car D1”. X-ray diffraction, 20 pockets (best druggability 0.83). MolNFT v1 #40731 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 2J1K
Type: protein
Length: 3,623 residues
Chains: 24
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Coxsackievirus and adenovirus receptor; Fiber protein
UniProt: P78310, Q65914
Pockets: 20 · best druggability 0.83

Structure

x-ray diffraction · 8 distinct chains · 7% helix, 48% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, Z	Coxsackievirus and adenovirus receptor	protein	117	8% helix, 44% strand	P78310
B	Coxsackievirus and adenovirus receptor	protein	113	3% helix, 47% strand	P78310
C, D, E, F, H, I, L, M, N, Q, R, S	Fiber protein	protein	182	8% helix, 46% strand	Q65914
G, J, P, X	Coxsackievirus and adenovirus receptor	protein	123	7% helix, 50% strand	P78310
K	Coxsackievirus and adenovirus receptor	protein	123	7% helix, 49% strand	P78310
O	Coxsackievirus and adenovirus receptor	protein	118	8% helix, 52% strand	P78310
T, Y	Coxsackievirus and adenovirus receptor	protein	119	8% helix, 48% strand	P78310
V	Coxsackievirus and adenovirus receptor	protein	121	7% helix, 47% strand	P78310

Pockets

20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	645	0.83	0.88	62	empty
2	644	0.83	0.87	61	empty
3	672	0.82	0.87	59	empty
4	666	0.82	0.87	60	empty
5	1155	0.81	0.83	95	empty

Interfaces

38 interfaces between chains.

Q–S · 1186 Å² buried · 23 hydrogen bonds · protein-protein
H–I · 1186 Å² buried · 19 hydrogen bonds · protein-protein
E–F · 1183 Å² buried · 23 hydrogen bonds · protein-protein
L–N · 1181 Å² buried · 19 hydrogen bonds · protein-protein
L–M · 1180 Å² buried · 20 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 12 disulfide (disulfide).

Compared structures

2J1K · CAV-2 fibre head in complex with CAR D1 · the same entry in another collection · chain O against O, 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 P78310
Every structure of UniProt Q65914
Elsewhere: RCSB PDB 2J1K · PDBe 2J1K · UniProt P78310 · UniProt Q65914

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