Iodine in PDB 6hpw: Crystal Structure of Enl (MLLT1) in Complex with Compound 20

The structure of Crystal Structure of Enl (MLLT1) in Complex with Compound 20, PDB code: 6hpw was solved by D.Heidenreich, A.Chaikuad, M.Moustakim, C.H.Arrowsmith, A.M.Edwards, C.Bountra, P.E.Brennan, S.Knapp, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.71 / 1.90
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	48.738, 48.738, 131.623, 90.00, 90.00, 90.00
R / Rfree (%)	21.3 / 28.1

The binding sites of Iodine atom in the Crystal Structure of Enl (MLLT1) in Complex with Compound 20 (pdb code 6hpw). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total only one binding site of Iodine was determined in the Crystal Structure of Enl (MLLT1) in Complex with Compound 20, PDB code: 6hpw:

Iodine binding site 1 out of 1 in the Crystal Structure of Enl (MLLT1) in Complex with Compound 20


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Crystal Structure of Enl (MLLT1) in Complex with Compound 20 within 5.0Å range: probe atom residue distance (Å) B Occ A:I209 b:62.2 occ:1.00 I A:GKT209 0.0 62.2 1.0 C6 A:GKT209 2.1 41.4 1.0 C5 A:GKT209 3.1 38.0 1.0 C1 A:GKT209 3.1 38.5 1.0 C A:GKT209 3.4 40.0 1.0 CE1 A:HIS56 3.8 45.1 1.0 CE1 A:TYR78 4.1 52.4 1.0 NE2 A:HIS56 4.2 44.8 1.0 C4 A:GKT209 4.4 37.8 1.0 C2 A:GKT209 4.4 41.2 1.0 OH A:TYR78 4.4 54.8 1.0 ND1 A:HIS56 4.6 42.6 1.0 CZ A:TYR78 4.7 54.8 1.0 C3 A:GKT209 4.9 37.1 1.0 OG A:SER58 4.9 41.8 1.0

D.Heidenreich, M.Moustakim, J.Schmidt, D.Merk, P.E.Brennan, O.Fedorov, A.Chaikuad, S.Knapp. Structure-Based Approach Toward Identification of Inhibitory Fragments For Eleven-Nineteen-Leukemia Protein (Enl). J.Med.Chem. V. 61 10929 2018.
ISSN: ISSN 0022-2623
PubMed: 30407816
DOI: 10.1021/ACS.JMEDCHEM.8B01457