MolNFT v1 · #177313 · protein

Structure of human serum albumin-au compound complex

7EEK: “Structure of human serum albumin-au compound complex”. X-ray diffraction, 2 ligands (PAM, J2O), 17 pockets (best druggability 0.88). MolNFT v1 #177313 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 7EEK
Type: protein
Length: 1,166 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Serum albumin
UniProt: P02768
Ligands: PAM, J2O
Pockets: 17 · best druggability 0.88

Structure

x-ray diffraction · 1 distinct chain · 73% helix, 0% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Serum albumin	protein	583	73% helix, 0% strand	P02768

Ligands and binding sites

PAM · Palmitoleic acid · ligand · 12 copies · chains A, B
J2O · 11-methyl-2-oxa-4-thia-6,7-diaza-3$l^{3}-auratricyclo[7.4.0.0^{3,7}]trideca-1(13),5,9,11-tetraen-5-amine · ligand · 2 copies · chains A, B

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

Pockets

17 pockets found on a 1 Å grid, 14 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	510	0.88	0.94	55	PAM
2	610	0.87	0.92	66	PAM
3	671	0.87	0.91	72	PAM
4	650	0.87	0.91	69	PAM
5	740	0.80	0.84	64	PAM, J2O

Interfaces

1 interface between chains.

A–B · 458 Å² buried · 2 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 34 disulfide (disulfide).

Compared structures

7EEK · Structure of Human serum albumin-Au compound complex · the same entry in another collection · chain A against A, TM-score 1.00
P02768 · AlphaFold monomer V2.0 prediction for albumin (P02768) · a predicted model of the same protein · chain B against A, TM-score 0.85

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 P02768
Elsewhere: RCSB PDB 7EEK · PDBe 7EEK · UniProt P02768

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