MolNFT v1 · #25426 · protein

Crystal structure of mcsg target APC22750 from bacillus cereus

1VR4 · Hypothetical protein APC22750: “Crystal structure of mcsg target APC22750 from bacillus cereus”. X-ray diffraction, 10 pockets (best druggability 0.81). MolNFT v1 #25426 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 1VR4
Type: protein
Length: 480 residues
Chains: 5
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Hypothetical protein APC22750
UniProt: Q81H14
Pockets: 10 · best druggability 0.81

Structure

x-ray diffraction · 4 distinct chains · 23% helix, 42% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, D	Hypothetical protein APC22750	protein	103	27% helix, 42% strand	Q81H14
B	Hypothetical protein APC22750	protein	82	24% helix, 44% strand	Q81H14
C	Hypothetical protein APC22750	protein	99	22% helix, 41% strand	Q81H14
E	Hypothetical protein APC22750	protein	93	18% helix, 41% strand	Q81H14

Pockets

10 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	811	0.81	0.84	81	empty
2	162	0.59	0.82	23	empty
3	85	0.50	0.83	19	empty
4	213	0.46	0.74	29	empty
5	105	0.45	0.78	15	empty

Interfaces

7 interfaces between chains.

A–B · 1587 Å² buried · 25 hydrogen bonds · protein-protein
A–E · 1318 Å² buried · 27 hydrogen bonds · protein-protein
C–D · 1140 Å² buried · 12 hydrogen bonds · protein-protein
D–E · 1042 Å² buried · 17 hydrogen bonds · protein-protein
B–C · 956 Å² buried · 15 hydrogen bonds · protein-protein

Compared structures

1VR4 · Crystal Structure of MCSG TArget APC22750 from Bacillus cereus · the same entry in another collection · chain E against E, TM-score 1.00
Q81H14 · AlphaFold monomer V2.0 prediction for UPF0145 protein BC_1012 (Q81H14) · a predicted model of the same protein · chain B against A, TM-score 0.96

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 Q81H14
Elsewhere: RCSB PDB 1VR4 · PDBe 1VR4 · UniProt Q81H14

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