Zinc in PDB 6t6r: Human Endoplasmic Reticulum Aminopeptidase 1 (ERAP1) in Complex with (4AR,5S,6R,8S,8AR)-5-(2-(Furan-3-Yl)Ethyl)-8-Hydroxy-5,6,8A- Trimethyl-3,4,4A,5,6,7,8,8A-Octahydronaphthalene-1-Carboxylic Acid

The structure of Human Endoplasmic Reticulum Aminopeptidase 1 (ERAP1) in Complex with (4AR,5S,6R,8S,8AR)-5-(2-(Furan-3-Yl)Ethyl)-8-Hydroxy-5,6,8A- Trimethyl-3,4,4A,5,6,7,8,8A-Octahydronaphthalene-1-Carboxylic Acid, PDB code: 6t6r was solved by P.Rowland, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.45 / 1.67
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	113.220, 140.260, 57.920, 90.00, 90.00, 90.00
R / Rfree (%)	16.9 / 19.4

The binding sites of Zinc atom in the Human Endoplasmic Reticulum Aminopeptidase 1 (ERAP1) in Complex with (4AR,5S,6R,8S,8AR)-5-(2-(Furan-3-Yl)Ethyl)-8-Hydroxy-5,6,8A- Trimethyl-3,4,4A,5,6,7,8,8A-Octahydronaphthalene-1-Carboxylic Acid (pdb code 6t6r). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total only one binding site of Zinc was determined in the Human Endoplasmic Reticulum Aminopeptidase 1 (ERAP1) in Complex with (4AR,5S,6R,8S,8AR)-5-(2-(Furan-3-Yl)Ethyl)-8-Hydroxy-5,6,8A- Trimethyl-3,4,4A,5,6,7,8,8A-Octahydronaphthalene-1-Carboxylic Acid, PDB code: 6t6r:

Zinc binding site 1 out of 1 in the Human Endoplasmic Reticulum Aminopeptidase 1 (ERAP1) in Complex with (4AR,5S,6R,8S,8AR)-5-(2-(Furan-3-Yl)Ethyl)-8-Hydroxy-5,6,8A- Trimethyl-3,4,4A,5,6,7,8,8A-Octahydronaphthalene-1-Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Human Endoplasmic Reticulum Aminopeptidase 1 (ERAP1) in Complex with (4AR,5S,6R,8S,8AR)-5-(2-(Furan-3-Yl)Ethyl)-8-Hydroxy-5,6,8A- Trimethyl-3,4,4A,5,6,7,8,8A-Octahydronaphthalene-1-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1001 b:20.4 occ:1.00 O5 A:MLT1002 1.9 28.2 1.0 OE1 A:GLU376 1.9 19.7 1.0 NE2 A:HIS353 2.0 21.1 1.0 NE2 A:HIS357 2.0 19.0 1.0 C4 A:MLT1002 2.6 29.5 1.0 O4 A:MLT1002 2.7 25.5 1.0 CD A:GLU376 2.8 20.9 1.0 CD2 A:HIS353 2.9 21.0 1.0 OE2 A:GLU376 3.0 18.5 1.0 CE1 A:HIS357 3.0 18.1 1.0 CD2 A:HIS357 3.0 20.1 1.0 CE1 A:HIS353 3.0 21.3 1.0 O A:HOH1101 3.5 21.6 1.0 CE2 A:TYR438 3.8 17.9 1.0 OH A:TYR438 3.9 21.2 1.0 C3 A:MLT1002 4.0 37.2 1.0 CG A:HIS353 4.1 20.6 1.0 O1 A:MLT1002 4.1 50.0 1.0 ND1 A:HIS357 4.2 20.0 1.0 CG A:HIS357 4.2 19.0 1.0 ND1 A:HIS353 4.2 22.0 1.0 CZ A:TYR438 4.2 23.1 1.0 CG A:GLU376 4.2 19.1 1.0 CB A:ALA379 4.3 22.0 1.0 OE1 A:GLU320 4.3 18.4 1.0 CA A:GLU376 4.7 15.8 1.0 CD2 A:TYR438 4.7 19.1 1.0 CB A:GLU376 4.8 16.7 1.0 C1 A:MLT1002 4.8 49.1 1.0 CD A:GLU320 4.9 24.7 1.0 OE2 A:GLU320 4.9 20.7 1.0 OE2 A:GLU354 4.9 23.1 1.0 C2 A:MLT1002 4.9 44.9 1.0 O A:HOH1147 5.0 18.7 1.0

J.Liddle, J.P.Hutchinson, S.Kitchen, P.Rowland, M.Neu, T.Cecconie, D.S.Holmes, E.J.Jones, J.Korczynska, D.Koumantou, J.Lea, L.A.Nickels, M.Pemberton, A.Phillipou, J.L.Schneck, H.Sheehan, C.P.Tinworth, I.Uings, J.Wojno-Picon, R.J.Young, E.Stratikos. Targeting the Regulatory Site of Er Aminopeptidase 1 Leads to the Discovery of A Natural Product Modulator of Antigen Presentation. J.Med.Chem. 2020.
ISSN: ISSN 0022-2623
PubMed: 32109056
DOI: 10.1021/ACS.JMEDCHEM.9B02123