Iodine in PDB 4xar: MGLUR2 Ecd and MGLUR3 Ecd Complex with Ligands

The structure of MGLUR2 Ecd and MGLUR3 Ecd Complex with Ligands, PDB code: 4xar was solved by D.K.Clawson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.68 / 2.26
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	80.338, 80.338, 155.688, 90.00, 90.00, 120.00
R / Rfree (%)	19.7 / 22.4

The binding sites of Iodine atom in the MGLUR2 Ecd and MGLUR3 Ecd Complex with Ligands (pdb code 4xar). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 8 binding sites of Iodine where determined in the MGLUR2 Ecd and MGLUR3 Ecd Complex with Ligands, PDB code: 4xar:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Iodine binding site 1 out of 8 in the MGLUR2 Ecd and MGLUR3 Ecd Complex with Ligands


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of MGLUR2 Ecd and MGLUR3 Ecd Complex with Ligands within 5.0Å range: probe atom residue distance (Å) B Occ A:I602 b:34.5 occ:1.00 O A:HOH729 3.4 29.8 1.0 OG A:SER152 3.4 33.2 1.0 N A:SER152 3.7 26.5 1.0 NH1 A:ARG277 3.7 39.4 1.0 CB A:SER152 3.9 28.3 1.0 CB A:TYR222 3.9 26.1 1.0 N A:SER151 4.1 24.8 1.0 N A:TYR222 4.1 28.3 1.0 CB A:TYR150 4.2 24.7 1.0 CD A:ARG277 4.3 36.4 1.0 O1 A:40F601 4.3 32.5 1.0 CD1 A:TYR150 4.3 25.1 1.0 CA A:SER152 4.4 28.0 1.0 CG A:ARG277 4.4 28.3 1.0 N A:ASP221 4.6 32.2 1.0 C A:SER151 4.6 29.2 1.0 C A:TYR150 4.6 27.3 1.0 CA A:TYR222 4.7 26.7 1.0 CA A:SER151 4.7 25.7 1.0 CG A:TYR150 4.7 24.4 1.0 CA A:TYR150 4.7 24.9 1.0 CB A:SER151 4.7 29.9 1.0 CZ A:ARG277 4.8 52.8 1.0

Iodine binding site 2 out of 8 in the MGLUR2 Ecd and MGLUR3 Ecd Complex with Ligands


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of MGLUR2 Ecd and MGLUR3 Ecd Complex with Ligands within 5.0Å range: probe atom residue distance (Å) B Occ A:I603 b:48.8 occ:1.00 NE2 A:GLN67 3.5 37.8 1.0 NZ A:LYS358 3.8 45.3 1.0 CE1 A:PHE354 4.0 34.9 1.0 CZ A:PHE354 4.1 32.5 1.0 CG A:GLN67 4.1 37.2 1.0 CE2 A:PHE337 4.2 38.3 1.0 CB A:GLU62 4.3 36.6 1.0 CD1 A:TYR384 4.3 41.2 1.0 CD A:GLN67 4.3 44.5 1.0 O A:GLU62 4.3 40.0 1.0 CE A:LYS358 4.3 42.3 1.0 C A:GLU62 4.4 40.7 1.0 CD A:LYS358 4.5 44.3 1.0 CZ A:PHE337 4.6 36.0 1.0 N A:ASP63 4.7 37.7 1.0 OE2 A:GLU62 4.8 39.6 1.0 CA A:ASP63 4.8 38.1 1.0 CB A:TYR384 4.9 41.9 1.0 CA A:GLU62 4.9 35.8 1.0 O A:ASN383 5.0 47.3 1.0

Iodine binding site 3 out of 8 in the MGLUR2 Ecd and MGLUR3 Ecd Complex with Ligands


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of MGLUR2 Ecd and MGLUR3 Ecd Complex with Ligands within 5.0Å range: probe atom residue distance (Å) B Occ A:I604 b:34.8 occ:0.50 OG1 A:THR98 3.0 31.4 1.0 N A:SER149 3.4 24.1 1.0 CG1 A:VAL153 3.6 31.1 1.0 N A:TYR150 3.7 26.9 1.0 CG2 A:VAL153 3.8 30.5 1.0 CB A:THR98 3.8 34.4 1.0 CG2 A:THR98 3.8 30.7 1.0 CB A:SER149 3.8 25.6 1.0 CB A:VAL153 3.8 31.4 1.0 CD A:PRO46 3.9 30.8 1.0 CB A:PRO46 3.9 31.1 1.0 CD2 A:TYR150 3.9 25.3 1.0 N A:PRO46 4.0 29.7 1.0 CA A:SER149 4.1 25.0 1.0 CG A:PRO46 4.1 34.8 1.0 CA A:PRO46 4.3 29.2 1.0 CA A:GLY148 4.3 26.1 1.0 C A:SER149 4.4 30.6 1.0 CB A:TYR150 4.4 24.7 1.0 C A:GLY148 4.4 29.2 1.0 OG A:SER149 4.5 35.5 1.0 C A:PHE45 4.6 32.5 1.0 CA A:TYR150 4.6 24.9 1.0 CG A:TYR150 4.6 24.4 1.0 CE2 A:TYR150 4.8 26.8 1.0 CA A:SER100 4.8 35.3 1.0 O A:TYR150 4.8 25.8 1.0

Iodine binding site 4 out of 8 in the MGLUR2 Ecd and MGLUR3 Ecd Complex with Ligands


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of MGLUR2 Ecd and MGLUR3 Ecd Complex with Ligands within 5.0Å range: probe atom residue distance (Å) B Occ A:I605 b:39.6 occ:0.50 N A:ASN414 3.8 45.4 1.0 CA A:CYS412 3.8 50.0 1.0 CD A:PRO413 4.0 46.9 1.0 C A:CYS412 4.0 49.8 1.0 N A:PRO413 4.0 45.6 1.0 CB A:ASN414 4.1 41.6 1.0 CA A:ASN414 4.3 44.9 1.0 CB A:CYS412 4.4 52.1 1.0 CG2 A:THR415 4.4 61.8 1.0 C A:ASN414 4.5 50.0 1.0 N A:THR415 4.6 46.7 1.0 O A:LEU411 4.6 49.9 1.0 CB A:CYS419 4.6 54.4 1.0 ND2 A:ASN414 4.7 44.9 1.0 CG A:PRO413 4.7 51.1 1.0 O A:CYS412 4.7 47.9 1.0 SG A:CYS419 4.7 58.3 1.0 CG A:ASN414 4.7 49.2 1.0 C A:PRO413 4.8 50.0 1.0 CA A:PRO413 5.0 45.1 1.0

Iodine binding site 5 out of 8 in the MGLUR2 Ecd and MGLUR3 Ecd Complex with Ligands


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of MGLUR2 Ecd and MGLUR3 Ecd Complex with Ligands within 5.0Å range: probe atom residue distance (Å) B Occ A:I606 b:54.7 occ:0.50 O A:ILE438 3.4 55.5 1.0 O A:HOH772 3.4 57.1 1.0 CB A:LYS437 3.7 57.9 1.0 N A:ILE438 3.8 53.5 1.0 ND1 A:HIS402 3.9 44.3 1.0 C A:ILE438 3.9 55.1 1.0 NZ A:LYS406 4.0 97.0 1.0 CG A:LYS437 4.2 60.6 1.0 CD A:LYS437 4.2 66.5 1.0 CB A:HIS402 4.2 37.4 1.0 CG A:HIS402 4.3 42.1 1.0 CA A:ILE438 4.4 53.8 1.0 CD A:LYS406 4.5 81.4 1.0 CB A:ASN439 4.5 47.0 1.0 CE A:LYS406 4.6 93.6 1.0 N A:ASN439 4.7 48.5 1.0 OD1 A:ASN439 4.7 62.1 1.0 CE1 A:HIS402 4.8 44.0 1.0 C A:LYS437 4.8 57.5 1.0 O A:HIS402 4.8 40.5 1.0 CA A:LYS437 4.9 55.7 1.0 CG2 A:ILE438 4.9 59.8 1.0

Iodine binding site 6 out of 8 in the MGLUR2 Ecd and MGLUR3 Ecd Complex with Ligands


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of MGLUR2 Ecd and MGLUR3 Ecd Complex with Ligands within 5.0Å range: probe atom residue distance (Å) B Occ A:I607 b:61.1 occ:0.50 O A:ARG331 3.8 46.8 1.0 NE A:ARG335 3.9 92.7 1.0 C A:ARG331 3.9 48.1 1.0 CA A:GLN332 3.9 42.6 1.0 N A:GLN332 4.0 43.3 1.0 CG A:GLN332 4.1 50.0 1.0 CD A:ARG335 4.2 69.3 1.0 CB A:ARG331 4.4 49.9 1.0 CB A:ARG335 4.4 38.1 1.0 CD A:GLN332 4.5 73.1 1.0 CB A:GLN332 4.6 43.8 1.0 CA A:ARG331 4.8 47.7 1.0 OE1 A:GLN332 4.9 64.0 1.0 CZ A:ARG335 4.9 1.0 1.0 CG A:ARG335 5.0 51.2 1.0

Iodine binding site 7 out of 8 in the MGLUR2 Ecd and MGLUR3 Ecd Complex with Ligands


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 7 of MGLUR2 Ecd and MGLUR3 Ecd Complex with Ligands within 5.0Å range: probe atom residue distance (Å) B Occ A:I608 b:91.8 occ:0.50 NH1 A:ARG352 3.3 48.6 1.0 NH2 A:ARG352 3.6 53.0 1.0 CZ A:ARG352 3.9 67.8 1.0 CE1 A:TYR343 4.0 55.4 1.0 CB A:LEU363 4.2 55.6 1.0 CD1 A:TYR343 4.6 54.9 1.0 C A:LEU363 4.7 83.3 1.0 CG A:LEU363 5.0 59.1 1.0

Iodine binding site 8 out of 8 in the MGLUR2 Ecd and MGLUR3 Ecd Complex with Ligands


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 8 of MGLUR2 Ecd and MGLUR3 Ecd Complex with Ligands within 5.0Å range: probe atom residue distance (Å) B Occ A:I609 b:72.2 occ:0.50 O A:TYR343 3.2 56.0 1.0 C A:TYR343 4.1 55.0 1.0 CE1 A:HIS346 4.1 49.9 1.0 CB A:TYR343 4.2 51.1 1.0 CA A:TYR343 4.2 49.5 1.0 O A:HOH724 4.3 38.5 1.0 NE2 A:HIS346 4.8 50.2 1.0

J.A.Monn, D.K.Clawson. N/A N/A.
ISSN: ISSN 0022-2623
PubMed: 25602126
DOI: 10.1021/JM501612Y