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Iodine in PDB 6w42: Hiv Integrase Core Domain in Complex with Inhibitor 2-(5-Methyl-2-(2- (Thiophen-2-Yl)Ethynyl)-1-Benzofuran-3-Yl)Acetic Acid

Enzymatic activity of Hiv Integrase Core Domain in Complex with Inhibitor 2-(5-Methyl-2-(2- (Thiophen-2-Yl)Ethynyl)-1-Benzofuran-3-Yl)Acetic Acid

All present enzymatic activity of Hiv Integrase Core Domain in Complex with Inhibitor 2-(5-Methyl-2-(2- (Thiophen-2-Yl)Ethynyl)-1-Benzofuran-3-Yl)Acetic Acid:
2.7.7.49;

Protein crystallography data

The structure of Hiv Integrase Core Domain in Complex with Inhibitor 2-(5-Methyl-2-(2- (Thiophen-2-Yl)Ethynyl)-1-Benzofuran-3-Yl)Acetic Acid, PDB code: 6w42 was solved by M.A.Gorman, M.W.Parker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 32.78 / 2.26
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 46.18, 46.18, 139.43, 90, 90, 90
R / Rfree (%) 20.8 / 25.9

Iodine Binding Sites:

The binding sites of Iodine atom in the Hiv Integrase Core Domain in Complex with Inhibitor 2-(5-Methyl-2-(2- (Thiophen-2-Yl)Ethynyl)-1-Benzofuran-3-Yl)Acetic Acid (pdb code 6w42). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 4 binding sites of Iodine where determined in the Hiv Integrase Core Domain in Complex with Inhibitor 2-(5-Methyl-2-(2- (Thiophen-2-Yl)Ethynyl)-1-Benzofuran-3-Yl)Acetic Acid, PDB code: 6w42:
Jump to Iodine binding site number: 1; 2; 3; 4;

Iodine binding site 1 out of 4 in 6w42

Go back to Iodine Binding Sites List in 6w42
Iodine binding site 1 out of 4 in the Hiv Integrase Core Domain in Complex with Inhibitor 2-(5-Methyl-2-(2- (Thiophen-2-Yl)Ethynyl)-1-Benzofuran-3-Yl)Acetic Acid


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Hiv Integrase Core Domain in Complex with Inhibitor 2-(5-Methyl-2-(2- (Thiophen-2-Yl)Ethynyl)-1-Benzofuran-3-Yl)Acetic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I303

b:78.7
occ:0.67
 O A:HOH425 3.5 41.5 1.0
OE1 A:GLN62 3.8 54.3 1.0
CD2 A:HIS114 3.8 36.8 1.0
NE2 A:HIS114 4.0 39.1 1.0
CG A:HIS114 4.0 33.7 1.0
CG2 A:VAL79 4.2 31.6 1.0
CG2 A:ILE60 4.2 32.2 1.0
CE1 A:HIS114 4.3 38.3 1.0
ND1 A:HIS114 4.3 35.8 1.0
CG1 A:VAL79 4.4 34.6 1.0
O A:ILE141 4.4 60.8 1.0
CB A:HIS114 4.6 31.6 1.0
CA A:ILE141 4.7 52.5 1.0
CB A:VAL79 4.8 32.3 1.0
C A:ILE141 4.8 56.9 1.0
CD A:GLN62 4.9 51.0 1.0

Iodine binding site 2 out of 4 in 6w42

Go back to Iodine Binding Sites List in 6w42
Iodine binding site 2 out of 4 in the Hiv Integrase Core Domain in Complex with Inhibitor 2-(5-Methyl-2-(2- (Thiophen-2-Yl)Ethynyl)-1-Benzofuran-3-Yl)Acetic Acid


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Hiv Integrase Core Domain in Complex with Inhibitor 2-(5-Methyl-2-(2- (Thiophen-2-Yl)Ethynyl)-1-Benzofuran-3-Yl)Acetic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I304

b:53.9
occ:0.80
 N A:GLY70 3.5 47.4 1.0
CB A:HIS67 3.8 50.5 1.0
CA A:GLY70 3.9 49.0 1.0
N A:LEU68 3.9 49.8 1.0
C A:HIS67 4.1 48.5 1.0
N A:GLU69 4.2 48.9 1.0
CA A:LEU68 4.3 49.1 1.0
C A:LEU68 4.3 48.0 1.0
O A:HIS67 4.4 48.7 1.0
CA A:HIS67 4.5 50.3 1.0
C A:GLU69 4.6 47.5 1.0
CA A:GLU69 4.8 49.0 1.0
O A:LEU68 4.9 43.5 1.0
C A:GLY70 4.9 49.2 1.0
CG A:HIS67 4.9 51.3 1.0

Iodine binding site 3 out of 4 in 6w42

Go back to Iodine Binding Sites List in 6w42
Iodine binding site 3 out of 4 in the Hiv Integrase Core Domain in Complex with Inhibitor 2-(5-Methyl-2-(2- (Thiophen-2-Yl)Ethynyl)-1-Benzofuran-3-Yl)Acetic Acid


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Hiv Integrase Core Domain in Complex with Inhibitor 2-(5-Methyl-2-(2- (Thiophen-2-Yl)Ethynyl)-1-Benzofuran-3-Yl)Acetic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I305

b:52.5
occ:0.80
 CG A:GLN137 3.1 45.1 1.0
CD A:GLN137 3.2 52.8 1.0
CB A:GLN137 3.6 39.9 1.0
NE2 A:GLN137 3.6 65.4 1.0
OE1 A:GLN137 3.7 60.3 1.0
CG1 A:VAL113 3.8 26.1 1.0
CD1 A:LEU101 3.9 34.3 1.0
OD1 A:CSD130 4.0 33.1 1.0
CB A:VAL113 4.1 25.2 1.0
CG1 A:VAL126 4.3 33.6 1.0
ND2 A:ASN120 4.3 31.5 1.0
CA A:GLN137 4.3 37.2 1.0
SG A:CSD130 4.4 38.1 1.0
CB A:ASN120 4.4 30.8 1.0
OD2 A:CSD130 4.4 38.7 1.0
CD2 A:LEU63 4.6 39.5 1.0
CG2 A:THR115 4.7 31.8 1.0
O A:VAL113 4.7 27.9 1.0
CG A:ASN120 4.8 29.5 1.0
CG2 A:VAL113 4.9 24.2 1.0

Iodine binding site 4 out of 4 in 6w42

Go back to Iodine Binding Sites List in 6w42
Iodine binding site 4 out of 4 in the Hiv Integrase Core Domain in Complex with Inhibitor 2-(5-Methyl-2-(2- (Thiophen-2-Yl)Ethynyl)-1-Benzofuran-3-Yl)Acetic Acid


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Hiv Integrase Core Domain in Complex with Inhibitor 2-(5-Methyl-2-(2- (Thiophen-2-Yl)Ethynyl)-1-Benzofuran-3-Yl)Acetic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I306

b:68.7
occ:1.00
 O A:HOH423 3.5 41.6 1.0
N A:LYS173 3.6 33.5 1.0
O A:HOH421 3.6 38.1 1.0
CB A:LYS173 3.8 37.8 1.0
CG A:LYS173 3.9 40.9 1.0
CD A:LYS173 3.9 43.9 1.0
N A:LEU172 4.0 37.4 1.0
CB A:LEU172 4.0 35.7 1.0
CE A:LYS71 4.1 72.9 1.0
CB A:HIS171 4.3 41.7 1.0
CA A:LYS173 4.3 35.5 1.0
CA A:LEU172 4.4 35.3 1.0
C A:LEU172 4.4 32.6 1.0
NZ A:LYS71 4.5 77.3 1.0
CG1 A:VAL88 4.5 41.0 1.0
C A:HIS171 4.6 38.0 1.0
CA A:HIS171 4.7 41.3 1.0
CG A:LYS71 4.9 59.8 1.0
CG A:LEU172 5.0 36.1 1.0

Reference:

M.A.Gorman, M.W.Parker. Hiv Integrase Core Domain in Complex with Inhibitor (5-Methyl-1-Benzofuran-3-Yl)Acetic Acid To Be Published.
Page generated: Mon Aug 12 00:29:00 2024

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