MolNFT v1 · #94612 · protein

2.00 ångströms X-ray crystal structure of NAD- bound 2-aminomuconate 6-semialdehyde dehydrogenase from pseudomonas fluorescens

4I1W: “2.00 ångströms X-ray crystal structure of NAD- bound 2-aminomuconate 6-semialdehyde dehydrogenase from…”. X-ray diffraction, 1 ligand (NAD), 12 pockets (best druggability 0.86). MolNFT v1 #94612 on GenesisL1: 3D structure, binding…

PDB: 4I1W
Type: protein
Length: 1,932 residues
Chains: 4
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: 2-aminomuconate 6-semialdehyde dehydrogenase
UniProt: Q83V33
Ligands: NAD
Pockets: 12 · best druggability 0.86

Structure

x-ray diffraction · 1 distinct chain · 42% helix, 23% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B, C, D	2-aminomuconate 6-semialdehyde dehydrogenase	protein	483	42% helix, 23% strand	Q83V33

Ligands and binding sites

NAD · Nicotinamide-adenine-dinucleotide · ligand · 4 copies · chains A, B, C, D
GOL · Glycerol · additive · 2 copies · chains C, D

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

Pockets

12 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	962	0.86	0.87	67	empty
2	1182	0.85	0.86	125	empty
3	396	0.85	0.93	51	empty
4	884	0.80	0.82	101	empty
5	654	0.76	0.82	60	empty

Interfaces

6 interfaces between chains.

C–D · 2574 Å² buried · 34 hydrogen bonds · protein-protein
A–B · 2556 Å² buried · 35 hydrogen bonds · protein-protein
A–D · 831 Å² buried · 8 hydrogen bonds · protein-protein
B–C · 829 Å² buried · 8 hydrogen bonds · protein-protein
B–D · 820 Å² buried · 11 hydrogen bonds · protein-protein

Compared structures

4I1W · 2.00 Angstroms X-ray crystal structure of NAD- bound 2-aminomuconate 6-semialdehyde… · 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 Q83V33
Elsewhere: RCSB PDB 4I1W · PDBe 4I1W · UniProt Q83V33

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