MolNFT v1 · #102679 · protein

Crystal structure of equine serum albumin in complex with naproxen

4OT2: “Crystal structure of equine serum albumin in complex with naproxen”. X-ray diffraction, 1 ligand (NPS), 7 pockets (best druggability 0.79). MolNFT v1 #102679 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 4OT2
Type: protein
Length: 580 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Serum albumin
UniProt: P35747
Ligands: NPS
Pockets: 7 · best druggability 0.79

Structure

x-ray diffraction · 1 distinct chain · 74% helix, 0% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Serum albumin	protein	580	74% helix, 0% strand	P35747

Ligands and binding sites

NPS · (2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid · ligand · 2 copies · chains A
MLI · Malonate ion · additive · 4 copies · chains A
ACT · Acetate ion · additive · 2 copies · chains A
SIN · Succinic acid · additive · chains A

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

Pockets

7 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	561	0.79	0.85	62	SIN, ACT, MLI
2	823	0.79	0.82	67	empty
3	267	0.69	0.84	42	NPS, ACT
4	228	0.59	0.80	26	NPS
5	209	0.59	0.80	21	MLI

Modifications

Observed in the structure: 17 disulfide (disulfide).

Compared structures

4OT2 · Crystal Structure of Equine Serum Albumin in complex with Naproxen · the same entry in another collection · chain A against A, TM-score 1.00
P35747 · AlphaFold monomer V2.0 prediction for albumin (P35747) · a predicted model of the same protein · chain A against A, TM-score 0.99

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 P35747
Elsewhere: RCSB PDB 4OT2 · PDBe 4OT2 · UniProt P35747

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