MolNFT v1 · #94636 · protein

Crystal structure of 31KD heat shock protein, VCHSP31 from vibrio cholerae

4I2N · Intracellular PROTEASE/AMIDASE: “Crystal structure of 31KD heat shock protein, VCHSP31 from vibrio cholerae”. X-ray diffraction, 1 ligand (CA), 14 pockets (best druggability 0.75). MolNFT v1 #94636 on GenesisL1: 3D structure…

PDB: 4I2N
Type: protein
Length: 1,686 residues
Chains: 6
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Intracellular PROTEASE/AMIDASE
UniProt: A5F0Q0
Ligands: CA
Pockets: 14 · best druggability 0.75

Structure

x-ray diffraction · 1 distinct chain · 38% helix, 17% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C, D, E, F	Intracellular PROTEASE/AMIDASE	protein	281	38% helix, 17% strand	A5F0Q0

Ligands and binding sites

CA · Calcium ion · metal · 6 copies · chains A, B, C, D, E, F
MPD · (4S)-2-methyl-2,4-pentanediol · additive · 5 copies · chains A, B, D, E, F

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

Pockets

14 pockets found on a 1 Å grid, 12 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	478	0.75	0.84	68	empty
2	342	0.74	0.85	66	empty
3	885	0.72	0.77	79	empty
4	298	0.69	0.83	32	empty
5	185	0.67	0.86	40	empty

Interfaces

10 interfaces between chains.

C–D · 1085 Å² buried · 20 hydrogen bonds · protein-protein
A–B · 1083 Å² buried · 22 hydrogen bonds · protein-protein
E–F · 928 Å² buried · 18 hydrogen bonds · protein-protein
C–F · 483 Å² buried · 7 hydrogen bonds · protein-protein
B–F · 407 Å² buried · 5 hydrogen bonds · protein-protein

Compared structures

4I2N · Crystal structure of 31kD Heat Shock Protein, VcHsp31 from Vibrio cholerae · 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 A5F0Q0
Elsewhere: RCSB PDB 4I2N · PDBe 4I2N · UniProt A5F0Q0

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