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Iodine in PDB 4fd5: Crystal Structure of Arylalkylamine N-Acetyltransferase 2 From Aedes Aegypti

Enzymatic activity of Crystal Structure of Arylalkylamine N-Acetyltransferase 2 From Aedes Aegypti

All present enzymatic activity of Crystal Structure of Arylalkylamine N-Acetyltransferase 2 From Aedes Aegypti:
2.3.1.87;

Protein crystallography data

The structure of Crystal Structure of Arylalkylamine N-Acetyltransferase 2 From Aedes Aegypti, PDB code: 4fd5 was solved by Q.Han, R.Robinson, J.Li, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.40 / 1.64
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 48.026, 54.203, 83.089, 90.00, 90.00, 90.00
R / Rfree (%) 20.2 / 23.4

Iodine Binding Sites:

The binding sites of Iodine atom in the Crystal Structure of Arylalkylamine N-Acetyltransferase 2 From Aedes Aegypti (pdb code 4fd5). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 8 binding sites of Iodine where determined in the Crystal Structure of Arylalkylamine N-Acetyltransferase 2 From Aedes Aegypti, PDB code: 4fd5:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Iodine binding site 1 out of 8 in 4fd5

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Iodine binding site 1 out of 8 in the Crystal Structure of Arylalkylamine N-Acetyltransferase 2 From Aedes Aegypti


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 Arylalkylamine N-Acetyltransferase 2 From Aedes Aegypti within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I301

b:14.9
occ:0.76
 OG1 A:THR59 3.5 15.7 1.0
O A:HOH432 3.7 23.0 1.0
OG A:SER56 3.7 19.0 1.0
CA A:SER56 3.8 14.1 1.0
ND1 A:HIS55 3.8 33.1 1.0
O A:HOH527 3.9 34.7 1.0
CB A:ARG134 4.0 12.8 1.0
CE1 A:HIS55 4.0 31.0 1.0
N A:SER56 4.0 15.3 1.0
CB A:THR59 4.0 14.7 1.0
CG A:HIS55 4.1 27.4 1.0
CD1 A:ILE135 4.1 18.9 1.0
O A:HIS55 4.1 15.5 1.0
C A:HIS55 4.2 15.4 1.0
CD A:ARG134 4.2 16.4 1.0
CG1 A:ILE135 4.2 17.1 1.0
NE2 A:HIS55 4.3 29.1 1.0
CB A:SER56 4.3 16.4 1.0
CD2 A:HIS55 4.4 28.6 1.0
CG2 A:THR59 4.5 13.5 1.0
CD2 A:LEU80 4.6 17.6 1.0
CB A:HIS55 4.7 18.7 1.0
CG A:ARG134 4.7 13.6 1.0
CB A:LEU80 5.0 13.4 1.0

Iodine binding site 2 out of 8 in 4fd5

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Iodine binding site 2 out of 8 in the Crystal Structure of Arylalkylamine N-Acetyltransferase 2 From Aedes Aegypti


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Crystal Structure of Arylalkylamine N-Acetyltransferase 2 From Aedes Aegypti within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I302

b:21.5
occ:0.42
 CG A:ARG143 3.7 16.7 1.0
CD A:ARG143 4.1 19.4 1.0
CB A:VAL138 4.1 14.4 1.0
NE A:ARG143 4.2 19.5 1.0
CG2 A:VAL138 4.4 17.8 1.0
CB A:ARG143 4.5 17.0 1.0
CB A:ALA148 4.6 14.7 1.0
CG1 A:VAL138 4.6 15.0 1.0
I A:IOD303 4.8 25.2 0.3
O A:HOH414 4.8 27.6 1.0

Iodine binding site 3 out of 8 in 4fd5

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Iodine binding site 3 out of 8 in the Crystal Structure of Arylalkylamine N-Acetyltransferase 2 From Aedes Aegypti


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Crystal Structure of Arylalkylamine N-Acetyltransferase 2 From Aedes Aegypti within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I303

b:25.2
occ:0.30
 O A:HOH516 3.8 28.5 1.0
N A:SER176 3.8 19.2 1.0
CD2 A:LEU136 3.9 14.6 1.0
CA A:SER176 3.9 17.9 1.0
CB A:PHE175 4.0 23.6 1.0
C A:PHE175 4.1 19.9 1.0
CG A:LEU136 4.1 14.8 1.0
CB A:SER176 4.1 23.1 1.0
CB A:ALA148 4.2 14.7 1.0
O A:PHE175 4.4 19.8 1.0
O A:LEU136 4.4 14.4 1.0
CG2 A:VAL179 4.6 19.8 1.0
CA A:PHE175 4.7 21.2 1.0
I A:IOD302 4.8 21.5 0.4
CB A:LEU136 4.8 14.7 1.0
I A:IOD307 4.9 35.0 0.3
O A:HOH414 4.9 27.6 1.0

Iodine binding site 4 out of 8 in 4fd5

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Iodine binding site 4 out of 8 in the Crystal Structure of Arylalkylamine N-Acetyltransferase 2 From Aedes Aegypti


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Crystal Structure of Arylalkylamine N-Acetyltransferase 2 From Aedes Aegypti within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I304

b:44.3
occ:0.29
 O A:HOH586 2.8 43.0 1.0
CD2 A:LEU147 3.8 21.2 1.0
CE A:LYS150 4.0 28.9 1.0
CD A:LYS150 4.0 25.4 1.0
CB A:ILE9 4.1 29.9 1.0
O A:LYS145 4.3 22.6 1.0
CG1 A:ILE9 4.4 34.2 1.0
CE1 A:PHE11 4.7 24.6 1.0
CZ A:PHE11 4.7 21.2 1.0
CG2 A:ILE9 4.8 26.4 1.0
CG A:LEU147 5.0 17.1 1.0

Iodine binding site 5 out of 8 in 4fd5

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Iodine binding site 5 out of 8 in the Crystal Structure of Arylalkylamine N-Acetyltransferase 2 From Aedes Aegypti


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Crystal Structure of Arylalkylamine N-Acetyltransferase 2 From Aedes Aegypti within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I305

b:30.6
occ:0.28
 O A:HOH506 3.3 27.4 1.0
O A:HOH523 3.4 32.2 1.0
CE1 A:PHE122 3.5 24.3 1.0
N A:LEU121 3.6 22.6 1.0
CB A:LEU121 3.7 23.2 1.0
CD1 A:PHE122 3.7 23.6 1.0
CD1 A:ILE130 4.1 21.4 1.0
CE A:LYS168 4.1 23.6 1.0
CA A:LEU121 4.2 22.0 1.0
CD A:LYS168 4.3 23.3 1.0
CD2 A:LEU121 4.3 23.9 1.0
CG A:LEU121 4.3 26.2 1.0
CZ A:PHE122 4.3 22.3 1.0
CD1 A:LEU121 4.4 29.6 1.0
N A:PHE122 4.4 20.4 1.0
C A:ASN120 4.7 25.9 1.0
CG A:PHE122 4.7 23.3 1.0
CA A:ASN120 4.8 25.9 1.0
C A:LEU121 4.8 22.2 1.0

Iodine binding site 6 out of 8 in 4fd5

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Iodine binding site 6 out of 8 in the Crystal Structure of Arylalkylamine N-Acetyltransferase 2 From Aedes Aegypti


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of Crystal Structure of Arylalkylamine N-Acetyltransferase 2 From Aedes Aegypti within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I306

b:33.6
occ:0.27
 O A:HOH531 2.5 31.3 1.0
O A:HOH495 2.9 31.7 1.0
NH1 A:ARG162 3.2 30.0 1.0
CD A:ARG162 3.7 27.3 1.0
CD1 A:ILE83 3.8 24.3 1.0
CG A:ARG162 4.2 25.2 1.0
CZ A:ARG162 4.2 26.8 1.0
CB A:ARG162 4.2 22.7 1.0
CG1 A:VAL64 4.3 18.6 1.0
CE1 A:PHE164 4.3 21.9 1.0
NE A:ARG162 4.4 29.3 1.0
O A:HOH501 4.6 34.5 1.0
CZ A:PHE164 4.6 20.3 1.0
O A:HOH585 4.9 32.2 1.0
O A:ASP62 5.0 18.2 1.0
CG1 A:ILE83 5.0 20.1 1.0

Iodine binding site 7 out of 8 in 4fd5

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Iodine binding site 7 out of 8 in the Crystal Structure of Arylalkylamine N-Acetyltransferase 2 From Aedes Aegypti


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 7 of Crystal Structure of Arylalkylamine N-Acetyltransferase 2 From Aedes Aegypti within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I307

b:35.0
occ:0.28
 O A:HOH496 3.3 27.3 1.0
CA A:GLY173 3.3 22.5 1.0
O A:HOH592 3.3 31.2 1.0
C A:GLY173 3.5 21.4 1.0
N A:PHE175 3.5 19.4 1.0
N A:SER176 3.5 19.2 1.0
CB A:PHE175 3.8 23.6 1.0
O A:GLY173 3.8 20.4 1.0
O A:HOH516 3.8 28.5 1.0
CE1 A:HIS211 3.8 27.7 1.0
N A:ALA174 3.9 21.4 1.0
CD2 A:PHE175 4.0 25.7 1.0
CA A:PHE175 4.0 21.2 1.0
CB A:SER176 4.2 23.1 1.0
O A:HOH561 4.2 31.3 1.0
N A:GLY173 4.2 19.5 1.0
C A:PHE175 4.3 19.9 1.0
OG A:SER176 4.3 24.4 1.0
CG A:PHE175 4.4 25.9 1.0
ND1 A:HIS211 4.4 25.9 1.0
CA A:SER176 4.5 17.9 1.0
C A:ALA174 4.5 18.7 1.0
CA A:ALA174 4.7 20.9 1.0
NE2 A:HIS211 4.8 26.5 1.0
I A:IOD303 4.9 25.2 0.3
CG A:PRO35 4.9 22.4 1.0

Iodine binding site 8 out of 8 in 4fd5

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Iodine binding site 8 out of 8 in the Crystal Structure of Arylalkylamine N-Acetyltransferase 2 From Aedes Aegypti


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 8 of Crystal Structure of Arylalkylamine N-Acetyltransferase 2 From Aedes Aegypti within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I308

b:29.5
occ:0.34
 O A:HOH471 3.5 27.4 1.0
CE2 A:PHE30 3.7 19.9 1.0
O A:HOH527 3.7 34.7 1.0
O A:HOH432 3.7 23.0 1.0
ND2 A:ASN37 3.7 16.5 1.0
CD1 A:PHE31 4.0 17.1 1.0
CD2 A:LEU52 4.0 20.9 1.0
CE1 A:PHE31 4.1 17.9 1.0
CD1 A:ILE135 4.3 18.9 1.0
CD2 A:PHE30 4.4 17.4 1.0
O A:HOH485 4.5 31.6 1.0
O A:HOH468 4.5 28.4 1.0
CZ A:PHE30 4.6 21.0 1.0
CG A:ASN37 4.6 20.9 1.0
CG1 A:ILE135 4.6 17.1 1.0
CG A:GLU34 4.6 22.7 1.0
OD1 A:ASN37 4.7 22.5 1.0
O A:HOH420 4.9 27.5 1.0
CD1 A:LEU52 4.9 18.7 1.0
O A:HOH569 4.9 33.2 1.0
CG A:LEU52 4.9 20.0 1.0

Reference:

Q.Han, H.Robinson, H.Ding, B.M.Christensen, J.Li. Evolution of Insect Arylalkylamine N-Acetyltransferases: Structural Evidence From the Yellow Fever Mosquito, Aedes Aegypti. Proc.Natl.Acad.Sci.Usa V. 109 11669 2012.
ISSN: ISSN 0027-8424
PubMed: 22753468
DOI: 10.1073/PNAS.1206828109
Page generated: Sun Aug 11 17:40:55 2024

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