MolNFT v1 · #159046 · protein

Crystal structure of equine serum albumin in complex with ibuprofen

6OCI: “Crystal structure of equine serum albumin in complex with ibuprofen”. X-ray diffraction, 1 ligand (IBP), 7 pockets (best druggability 0.79). MolNFT v1 #159046 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 6OCI
Type: protein
Length: 580 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Serum albumin
UniProt: F7BAY6
Ligands: IBP
Pockets: 7 · best druggability 0.79

Structure

x-ray diffraction · 1 distinct chain · 75% helix, 0% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Serum albumin	protein	580	75% helix, 0% strand	F7BAY6

Ligands and binding sites

IBP · Ibuprofen · ligand · 2 copies · chains A
SIN · Succinic acid · additive · 3 copies · chains A
FMT · Formic acid · additive · 3 copies · 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, 5 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	799	0.79	0.82	62	FMT
2	440	0.76	0.85	51	SIN, FMT
3	278	0.70	0.84	43	IBP
4	219	0.61	0.81	22	SIN
5	223	0.60	0.80	27	IBP

Modifications

Observed in the structure: 17 disulfide (disulfide).

Compared structures

6OCI · Crystal Structure of Equine Serum Albumin in Complex with Ibuprofen · 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 F7BAY6
Elsewhere: RCSB PDB 6OCI · PDBe 6OCI · UniProt F7BAY6

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