Bromine in PDB 4xt2: Crystal Structure of the High Affinity Heterodimer of HIF2 Alpha and Arnt C-Terminal Pas Domains in Complex with A Tetrazole-Containing Antagonist

The structure of Crystal Structure of the High Affinity Heterodimer of HIF2 Alpha and Arnt C-Terminal Pas Domains in Complex with A Tetrazole-Containing Antagonist, PDB code: 4xt2 was solved by T.H.Scheuermann, K.H.Gardner, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	41.69 / 1.70
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	74.253, 84.390, 82.784, 90.00, 104.39, 90.00
R / Rfree (%)	15.9 / 19.2

The binding sites of Bromine atom in the Crystal Structure of the High Affinity Heterodimer of HIF2 Alpha and Arnt C-Terminal Pas Domains in Complex with A Tetrazole-Containing Antagonist (pdb code 4xt2). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 4 binding sites of Bromine where determined in the Crystal Structure of the High Affinity Heterodimer of HIF2 Alpha and Arnt C-Terminal Pas Domains in Complex with A Tetrazole-Containing Antagonist, PDB code: 4xt2:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the Crystal Structure of the High Affinity Heterodimer of HIF2 Alpha and Arnt C-Terminal Pas Domains in Complex with A Tetrazole-Containing Antagonist


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Crystal Structure of the High Affinity Heterodimer of HIF2 Alpha and Arnt C-Terminal Pas Domains in Complex with A Tetrazole-Containing Antagonist within 5.0Å range: probe atom residue distance (Å) B Occ A:Br401 b:25.0 occ:0.82 BRB A:43L401 0.0 25.0 0.8 CAQ A:43L401 1.9 19.7 0.8 CAJ A:43L401 2.8 13.7 0.8 CAF A:43L401 2.9 20.9 0.8 HAJ1 A:43L401 2.9 16.5 0.8 HAF1 A:43L401 3.0 25.1 0.8 HD22 A:LEU296 3.0 24.7 1.0 O A:VAL302 3.0 22.3 1.0 HG11 A:VAL302 3.1 35.4 1.0 H A:GLY323 3.1 18.2 1.0 HA3 A:GLY323 3.2 18.0 1.0 HB3 A:SER304 3.2 18.8 1.0 HA A:SER304 3.2 20.9 1.0 HB2 A:LEU296 3.4 26.5 1.0 HD13 A:LEU296 3.5 24.5 1.0 N A:GLY323 3.6 15.2 1.0 N A:SER304 3.8 19.1 1.0 CA A:SER304 3.8 17.4 1.0 CA A:GLY323 3.9 15.0 1.0 CB A:SER304 3.9 15.7 1.0 CG1 A:VAL302 3.9 29.5 1.0 C A:VAL303 3.9 22.5 1.0 C A:VAL302 4.0 22.3 1.0 HG12 A:VAL302 4.0 35.4 1.0 CD2 A:LEU296 4.0 20.6 1.0 O A:THR321 4.0 17.2 1.0 H A:SER304 4.0 22.9 1.0 HA A:VAL303 4.1 27.2 1.0 HG22 A:THR321 4.1 18.6 1.0 CAD A:43L401 4.1 16.2 0.8 CAS A:43L401 4.1 13.4 0.8 HB2 A:SER304 4.2 18.8 1.0 CB A:LEU296 4.3 22.1 1.0 O A:VAL303 4.3 26.6 1.0 CD1 A:LEU296 4.4 20.4 1.0 HG13 A:VAL302 4.4 35.4 1.0 H A:VAL302 4.4 28.7 1.0 CG A:LEU296 4.4 20.8 1.0 CA A:VAL303 4.4 22.6 1.0 HG A:SER292 4.5 34.4 1.0 HD21 A:LEU296 4.5 24.7 1.0 HD23 A:LEU296 4.5 24.7 1.0 HB A:THR321 4.5 17.6 1.0 OG A:SER292 4.5 28.7 1.0 HA2 A:GLY323 4.5 18.0 1.0 HA A:GLN322 4.6 18.6 1.0 N A:VAL303 4.6 26.3 1.0 CAH A:43L401 4.6 16.1 0.8 C A:GLN322 4.7 15.4 1.0 HB3 A:LEU296 4.7 26.5 1.0 C A:GLY323 4.7 18.0 1.0 C A:THR321 4.8 14.8 1.0 CG2 A:THR321 4.8 15.5 1.0 O A:GLY323 4.8 19.4 1.0 HG21 A:THR321 4.8 18.6 1.0 HD11 A:LEU296 4.8 24.5 1.0 CA A:VAL302 4.9 24.4 1.0 O A:SER292 4.9 23.7 1.0 N A:VAL302 5.0 23.9 1.0

Bromine binding site 2 out of 4 in the Crystal Structure of the High Affinity Heterodimer of HIF2 Alpha and Arnt C-Terminal Pas Domains in Complex with A Tetrazole-Containing Antagonist


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Crystal Structure of the High Affinity Heterodimer of HIF2 Alpha and Arnt C-Terminal Pas Domains in Complex with A Tetrazole-Containing Antagonist within 5.0Å range: probe atom residue distance (Å) B Occ A:Br401 b:20.1 occ:0.82 BRA A:43L401 0.0 20.1 0.8 CAP A:43L401 1.9 12.9 0.8 CAE A:43L401 2.8 12.2 0.8 CAI A:43L401 2.8 8.3 0.8 HB2 A:PHE280 2.8 17.8 1.0 HAI1 A:43L401 2.8 10.0 0.8 HAE1 A:43L401 2.9 14.6 0.8 HG3 A:MET309 3.0 21.6 1.0 HE3 A:MET309 3.1 20.1 1.0 HE2 A:TYR307 3.2 16.2 1.0 HD1 A:TYR281 3.5 15.4 1.0 HE1 A:TYR281 3.6 19.8 1.0 CB A:PHE280 3.7 14.8 1.0 HB3 A:PHE280 3.7 17.8 1.0 CD1 A:TYR281 3.8 12.8 1.0 CG A:MET309 3.8 18.0 1.0 CE1 A:TYR281 3.8 16.5 1.0 HB2 A:MET309 3.8 21.6 1.0 HB1 A:ALA277 3.8 23.7 1.0 CE A:MET309 3.9 16.8 1.0 HA A:ALA277 4.0 19.3 1.0 HZ A:PHE254 4.0 18.1 1.0 HH A:TYR307 4.0 19.8 1.0 CAR A:43L401 4.1 9.1 0.8 CAC A:43L401 4.1 11.3 0.8 SD A:MET309 4.1 19.5 1.0 O A:ALA277 4.1 13.4 1.0 CE2 A:TYR307 4.2 13.5 1.0 CB A:MET309 4.3 18.0 1.0 N A:TYR281 4.3 14.2 1.0 C A:PHE280 4.3 14.4 1.0 HD2 A:PHE280 4.3 25.4 1.0 HA A:TYR281 4.3 17.9 1.0 H A:TYR281 4.3 17.1 1.0 HA A:MET309 4.3 20.3 1.0 HE1 A:MET309 4.5 20.1 1.0 HE2 A:MET309 4.5 20.1 1.0 HG2 A:MET309 4.5 21.6 1.0 HE2 A:PHE254 4.5 25.0 1.0 CB A:ALA277 4.5 19.8 1.0 CA A:PHE280 4.6 14.3 1.0 CAG A:43L401 4.6 9.2 0.8 CG A:PHE280 4.6 20.0 1.0 CA A:ALA277 4.6 16.1 1.0 CG A:TYR281 4.7 13.4 1.0 O A:PHE280 4.7 17.8 1.0 HB2 A:ALA277 4.7 23.7 1.0 CZ A:TYR281 4.7 16.4 1.0 CZ A:PHE254 4.7 15.1 1.0 OH A:TYR307 4.8 16.5 1.0 CD2 A:PHE280 4.8 21.2 1.0 CA A:TYR281 4.8 14.9 1.0 C A:ALA277 4.8 15.5 1.0 H A:PHE280 4.9 17.8 1.0 HD2 A:TYR307 4.9 16.1 1.0 CA A:MET309 4.9 16.9 1.0 HAO1 A:43L401 4.9 12.1 0.8 HAC1 A:43L401 4.9 13.6 0.8 CZ A:TYR307 5.0 15.4 1.0

Bromine binding site 3 out of 4 in the Crystal Structure of the High Affinity Heterodimer of HIF2 Alpha and Arnt C-Terminal Pas Domains in Complex with A Tetrazole-Containing Antagonist


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 3 of Crystal Structure of the High Affinity Heterodimer of HIF2 Alpha and Arnt C-Terminal Pas Domains in Complex with A Tetrazole-Containing Antagonist within 5.0Å range: probe atom residue distance (Å) B Occ C:Br401 b:23.2 occ:0.81 BRB C:43L401 0.0 23.2 0.8 CAQ C:43L401 1.9 16.7 0.8 HG23 C:VAL302 2.8 31.7 1.0 CAJ C:43L401 2.8 11.4 0.8 CAF C:43L401 2.9 14.7 0.8 HAJ1 C:43L401 2.9 13.7 0.8 HAF1 C:43L401 3.0 17.6 0.8 H C:GLY323 3.1 14.4 1.0 HB3 C:SER304 3.1 21.8 1.0 HD22 C:LEU296 3.2 19.8 1.0 HG22 C:VAL302 3.2 31.7 1.0 O C:VAL302 3.3 20.3 1.0 HA3 C:GLY323 3.3 13.3 1.0 HA C:SER304 3.3 17.9 1.0 CG2 C:VAL302 3.4 26.4 1.0 HB2 C:LEU296 3.6 19.1 1.0 N C:GLY323 3.6 12.0 1.0 HD13 C:LEU296 3.7 21.0 1.0 N C:SER304 3.7 12.8 1.0 CA C:SER304 3.8 14.9 1.0 HG21 C:VAL302 3.8 31.7 1.0 HG22 C:THR321 3.8 16.1 1.0 CB C:SER304 3.9 18.2 1.0 CA C:GLY323 3.9 11.1 1.0 H C:SER304 3.9 15.4 1.0 O C:THR321 4.0 14.7 1.0 C C:VAL302 4.0 17.4 1.0 C C:VAL303 4.0 15.8 1.0 HA C:VAL303 4.0 16.8 1.0 CD2 C:LEU296 4.1 16.5 1.0 CAD C:43L401 4.1 14.6 0.8 CAS C:43L401 4.1 15.1 0.8 HB2 C:SER304 4.3 21.8 1.0 HA C:GLN322 4.4 13.6 1.0 CA C:VAL303 4.4 14.0 1.0 H C:VAL302 4.4 20.8 1.0 HB C:THR321 4.4 17.3 1.0 CB C:LEU296 4.4 15.9 1.0 CD1 C:LEU296 4.5 17.5 1.0 O C:VAL303 4.5 20.8 1.0 OG C:SER292 4.5 27.0 1.0 C C:GLN322 4.5 11.5 1.0 N C:VAL303 4.6 16.2 1.0 CG C:LEU296 4.6 17.0 1.0 HD23 C:LEU296 4.6 19.8 1.0 CG2 C:THR321 4.6 13.4 1.0 HD21 C:LEU296 4.6 19.8 1.0 HA2 C:GLY323 4.6 13.3 1.0 HG21 C:THR321 4.6 16.1 1.0 CAH C:43L401 4.7 12.5 0.8 C C:THR321 4.7 13.6 1.0 CB C:VAL302 4.7 25.2 1.0 C C:GLY323 4.8 11.3 1.0 O C:GLY323 4.8 13.5 1.0 CA C:VAL302 4.8 18.0 1.0 HG C:SER292 4.8 32.4 1.0 HB3 C:LEU296 4.9 19.1 1.0 CA C:GLN322 4.9 11.3 1.0 HD11 C:LEU296 5.0 21.0 1.0 OG C:SER304 5.0 15.8 1.0 N C:VAL302 5.0 17.4 1.0 CB C:THR321 5.0 14.4 1.0

Bromine binding site 4 out of 4 in the Crystal Structure of the High Affinity Heterodimer of HIF2 Alpha and Arnt C-Terminal Pas Domains in Complex with A Tetrazole-Containing Antagonist


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 4 of Crystal Structure of the High Affinity Heterodimer of HIF2 Alpha and Arnt C-Terminal Pas Domains in Complex with A Tetrazole-Containing Antagonist within 5.0Å range: probe atom residue distance (Å) B Occ C:Br401 b:15.6 occ:0.81 BRA C:43L401 0.0 15.6 0.8 CAP C:43L401 1.9 7.1 0.8 CAI C:43L401 2.8 8.4 0.8 CAE C:43L401 2.8 9.4 0.8 HAI1 C:43L401 2.8 10.1 0.8 HAE1 C:43L401 2.9 11.2 0.8 HG3 C:MET309 3.1 18.4 1.0 HB2 C:PHE280 3.1 15.7 1.0 HE3 C:MET309 3.1 19.6 1.0 HE2 C:TYR307 3.3 15.9 1.0 HE1 C:TYR281 3.4 16.1 1.0 HD1 C:TYR281 3.4 15.1 1.0 HZ C:PHE254 3.6 23.2 1.0 HB1 C:ALA277 3.6 17.5 1.0 HB2 C:MET309 3.6 16.7 1.0 HA C:ALA277 3.7 12.5 1.0 CE1 C:TYR281 3.7 13.4 1.0 CD1 C:TYR281 3.7 12.6 1.0 CG C:MET309 3.8 15.4 1.0 HB3 C:PHE280 3.8 15.7 1.0 CB C:PHE280 3.9 13.0 1.0 CE C:MET309 3.9 16.3 1.0 O C:ALA277 4.0 12.0 1.0 SD C:MET309 4.1 14.3 1.0 CAC C:43L401 4.1 9.4 0.8 CAR C:43L401 4.1 8.8 0.8 CB C:MET309 4.2 13.9 1.0 CE2 C:TYR307 4.2 13.2 1.0 CB C:ALA277 4.3 14.6 1.0 CA C:ALA277 4.3 10.4 1.0 HA C:MET309 4.4 18.4 1.0 CZ C:PHE254 4.4 19.4 1.0 HB2 C:ALA277 4.4 17.5 1.0 HE2 C:PHE254 4.4 29.4 1.0 HE1 C:MET309 4.5 19.6 1.0 N C:TYR281 4.5 13.7 1.0 H C:TYR281 4.5 16.5 1.0 HA C:TYR281 4.5 17.7 1.0 C C:PHE280 4.5 12.8 1.0 HE2 C:MET309 4.5 19.6 1.0 HG2 C:MET309 4.6 18.4 1.0 C C:ALA277 4.6 10.9 1.0 CAG C:43L401 4.6 8.7 0.8 HD2 C:PHE280 4.7 18.8 1.0 CZ C:TYR281 4.7 15.3 1.0 CG C:TYR281 4.7 13.9 1.0 HD2 C:TYR307 4.8 13.8 1.0 CA C:PHE280 4.8 13.1 1.0 CG C:PHE280 4.8 15.9 1.0 CE2 C:PHE254 4.8 24.5 1.0 CA C:MET309 4.9 15.3 1.0 H C:PHE280 4.9 14.3 1.0 OH C:TYR307 5.0 15.6 1.0 O C:PHE280 5.0 16.1 1.0 HAC1 C:43L401 5.0 11.3 0.8 HAO1 C:43L401 5.0 11.5 0.8 CA C:TYR281 5.0 14.8 1.0 CD2 C:TYR307 5.0 11.5 1.0

T.H.Scheuermann, D.Stroud, C.E.Sleet, L.Bayeh, C.Shokri, H.Wang, C.G.Caldwell, J.Longgood, J.B.Macmillan, R.K.Bruick, K.H.Gardner, U.K.Tambar. Isoform-Selective and Stereoselective Inhibition of Hypoxia Inducible Factor-2. J.Med.Chem. V. 58 5930 2015.
ISSN: ISSN 0022-2623
PubMed: 26226049
DOI: 10.1021/ACS.JMEDCHEM.5B00529