MolNFT v1 · #101326 · protein

Crystal structure of lnmf protein from streptomyces amphibiosporus

4NNQ · Putative enoyl-CoA hydratase: “Crystal structure of lnmf protein from streptomyces amphibiosporus”. X-ray diffraction, 1 ligand (SO4), 9 pockets (best druggability 0.77). MolNFT v1 #101326 on GenesisL1: 3D structure, binding sites…

PDB: 4NNQ
Type: protein
Length: 687 residues
Chains: 3
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Putative enoyl-CoA hydratase
UniProt: Q8GGP6
Ligands: SO4
Pockets: 9 · best druggability 0.77

Structure

x-ray diffraction · 3 distinct chains · 50% helix, 18% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Putative enoyl-CoA hydratase	protein	228	50% helix, 19% strand	Q8GGP6
B	Putative enoyl-CoA hydratase	protein	230	50% helix, 19% strand	Q8GGP6
C	Putative enoyl-CoA hydratase	protein	229	50% helix, 18% strand	Q8GGP6

Ligands and binding sites

SO4 · Sulfate ion · ion · 4 copies · chains A, B, C

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

Pockets

9 pockets found on a 1 Å grid, 9 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	550	0.77	0.84	70	SO4
2	127	0.76	0.95	25	empty
3	72	0.68	0.95	18	empty
4	247	0.65	0.83	22	empty
5	70	0.65	0.93	17	empty

Interfaces

3 interfaces between chains.

B–C · 1417 Å² buried · 16 hydrogen bonds · protein-protein
A–C · 1411 Å² buried · 15 hydrogen bonds · protein-protein
A–B · 1400 Å² buried · 12 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 9 modified (engineered).

Compared structures

4NNQ · Crystal structure of LnmF protein from Streptomyces amphibiosporus · 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 Q8GGP6
Elsewhere: RCSB PDB 4NNQ · PDBe 4NNQ · UniProt Q8GGP6

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