MolNFT v2 · #213746 · protein

Structure of the C-terminal subenzyme of the malonyl-CoA reductase from Chloroflexus aurantiacus, in complex with NADP+ and malonate

8J2B · Short-chain dehydrogenase/reductase SDR: “Structure of the C-terminal subenzyme of the malonyl-CoA reductase from Chloroflexus aurantiacus, in complex…”. X-ray diffraction at 2.13, 1 ligand (NAP), 4 pockets (best druggability 0.77).…

PDB: 8J2B
Type: protein
Length: 653 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v2 / PDB Bank
Contract: 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
Owner: 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
Resolution: 2.13
Source: Chloroflexus aurantiacus (strain ATCC 29366 / DSM 635 / J-10-fl)
Molecule: Short-chain dehydrogenase/reductase SDR
UniProt: A9WIU3
Ligands: NAP
Pockets: 4 · best druggability 0.77

Structure

x-ray diffraction · resolution 2.13 · 1 distinct chain · 50% helix, 12% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Short-chain dehydrogenase/reductase SDR	protein	653	50% helix, 12% strand	A9WIU3

Ligands and binding sites

NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · chains A
MLA · Malonic acid · additive · chains A

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

Pockets

4 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	742	0.77	0.82	78	NAP, MLA
2	86	0.45	0.81	17	empty
3	68	0.44	0.82	14	empty
4	56	0.43	0.83	23	empty

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 A9WIU3
Elsewhere: RCSB PDB 8J2B · PDBe 8J2B · UniProt A9WIU3

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