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Iodine in PDB 5a7h: Comparison of the Structure and Activity of Glycosylated and Aglycosylated Human Carboxylesterase 1

Enzymatic activity of Comparison of the Structure and Activity of Glycosylated and Aglycosylated Human Carboxylesterase 1

All present enzymatic activity of Comparison of the Structure and Activity of Glycosylated and Aglycosylated Human Carboxylesterase 1:
3.1.1.1; 3.1.1.56;

Protein crystallography data

The structure of Comparison of the Structure and Activity of Glycosylated and Aglycosylated Human Carboxylesterase 1, PDB code: 5a7h was solved by V.Arena De Souza, D.J.Scott, M.Charlton, M.A.Walsh, R.J.Owen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 30.34 / 2.01
Space group H 3
Cell size a, b, c (Å), α, β, γ (°) 115.470, 115.470, 127.280, 90.00, 90.00, 120.00
R / Rfree (%) 17.9 / 22.2

Iodine Binding Sites:

The binding sites of Iodine atom in the Comparison of the Structure and Activity of Glycosylated and Aglycosylated Human Carboxylesterase 1 (pdb code 5a7h). This binding sites where shown within 5.0 Angstroms radius around Iodine atom.
In total 8 binding sites of Iodine where determined in the Comparison of the Structure and Activity of Glycosylated and Aglycosylated Human Carboxylesterase 1, PDB code: 5a7h:
Jump to Iodine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Iodine binding site 1 out of 8 in 5a7h

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Iodine binding site 1 out of 8 in the Comparison of the Structure and Activity of Glycosylated and Aglycosylated Human Carboxylesterase 1


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 1 of Comparison of the Structure and Activity of Glycosylated and Aglycosylated Human Carboxylesterase 1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I1553

b:61.4
occ:0.50
 O A:HOH2021 3.2 54.8 1.0
CB A:PRO62 3.9 39.7 1.0
NE2 A:GLN288 3.9 39.0 1.0
CA A:PRO62 4.1 36.4 1.0
CD A:ARG287 4.4 36.1 1.0
ND1 A:HIS284 4.5 40.8 1.0
CE1 A:HIS284 4.6 39.9 1.0
CB A:ARG287 4.6 35.6 1.0
N A:PRO62 4.7 34.9 1.0
CG A:PRO62 4.7 37.6 1.0
O A:HOH2221 4.9 46.3 0.3
CD A:GLN288 4.9 37.1 1.0
OE1 A:GLN288 5.0 38.4 1.0

Iodine binding site 2 out of 8 in 5a7h

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Iodine binding site 2 out of 8 in the Comparison of the Structure and Activity of Glycosylated and Aglycosylated Human Carboxylesterase 1


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 2 of Comparison of the Structure and Activity of Glycosylated and Aglycosylated Human Carboxylesterase 1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I1554

b:90.8
occ:0.30
 O A:HOH2047 2.7 50.5 1.0
O A:ILE108 3.1 44.7 1.0
OG A:SER98 3.2 31.9 1.0
N A:THR151 3.5 30.7 1.0
CD1 A:LEU110 3.5 36.9 1.0
CA A:THR151 3.5 29.6 1.0
OG1 A:THR151 3.7 32.5 1.0
C A:SER150 3.7 34.5 1.0
ND2 A:ASN107 3.8 41.7 1.0
O A:SER150 3.8 34.1 1.0
CG A:LEU110 3.8 35.2 1.0
CB A:ILE108 4.0 48.8 1.0
N A:ILE108 4.0 45.6 1.0
C A:ILE108 4.0 47.8 1.0
CB A:SER150 4.2 33.5 1.0
CB A:THR151 4.2 31.0 1.0
CA A:ILE108 4.3 46.4 1.0
CD2 A:LEU110 4.4 33.2 1.0
CB A:SER98 4.4 31.4 1.0
CA A:SER150 4.5 32.4 1.0
CG A:ASN107 4.6 47.3 1.0
OD1 A:ASN107 4.7 48.3 1.0
C A:THR151 4.8 32.7 1.0
CG2 A:ILE108 4.8 49.4 1.0
I A:IOD1555 4.8 81.8 0.5
CG2 A:THR151 5.0 31.9 1.0

Iodine binding site 3 out of 8 in 5a7h

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Iodine binding site 3 out of 8 in the Comparison of the Structure and Activity of Glycosylated and Aglycosylated Human Carboxylesterase 1


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 3 of Comparison of the Structure and Activity of Glycosylated and Aglycosylated Human Carboxylesterase 1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I1555

b:81.8
occ:0.50
 N A:LEU110 3.6 38.3 1.0
CA A:GLN95 3.6 37.1 1.0
OD1 A:ASN107 3.7 48.3 1.0
CB A:GLN95 3.8 37.8 1.0
O A:ILE108 3.8 44.7 1.0
CG A:GLN95 4.0 41.7 1.0
CA A:PRO109 4.0 46.1 1.0
CB A:SER98 4.2 31.4 1.0
C A:PRO109 4.3 42.6 1.0
N A:GLN95 4.4 35.7 1.0
CE A:MET86 4.4 39.9 1.0
CB A:LEU110 4.4 36.8 1.0
CG A:LEU110 4.5 35.2 1.0
OG A:SER98 4.6 31.9 1.0
CA A:LEU110 4.6 37.9 1.0
C A:ILE108 4.6 47.8 1.0
CD1 A:LEU110 4.6 36.9 1.0
SD A:MET86 4.7 40.8 1.0
CG A:ASN107 4.7 47.3 1.0
O A:GLY94 4.7 42.2 1.0
C A:GLN95 4.8 33.3 1.0
OE1 A:GLN95 4.8 48.8 1.0
O A:GLN95 4.8 32.0 1.0
N A:PRO109 4.8 49.4 1.0
I A:IOD1554 4.8 90.8 0.3
C A:GLY94 4.8 38.3 1.0
ND2 A:ASN107 4.9 41.7 1.0
CD A:GLN95 4.9 49.6 1.0
O A:LEU110 5.0 34.5 1.0

Iodine binding site 4 out of 8 in 5a7h

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Iodine binding site 4 out of 8 in the Comparison of the Structure and Activity of Glycosylated and Aglycosylated Human Carboxylesterase 1


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 4 of Comparison of the Structure and Activity of Glycosylated and Aglycosylated Human Carboxylesterase 1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I1556

b:65.0
occ:0.50
 CA A:CYS285 3.9 37.3 1.0
CD2 A:HIS284 3.9 38.0 1.0
CB A:CYS285 3.9 42.6 1.0
SG A:CYS285 4.3 45.8 1.0
NE2 A:HIS284 4.3 38.8 1.0
CG A:GLN288 4.4 36.1 1.0
N A:CYS285 4.5 35.3 1.0
O A:HIS284 5.0 36.6 1.0
C A:HIS284 5.0 35.6 1.0
CG A:HIS284 5.0 35.4 1.0

Iodine binding site 5 out of 8 in 5a7h

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Iodine binding site 5 out of 8 in the Comparison of the Structure and Activity of Glycosylated and Aglycosylated Human Carboxylesterase 1


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 5 of Comparison of the Structure and Activity of Glycosylated and Aglycosylated Human Carboxylesterase 1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I1557

b:96.3
occ:0.30
 O A:ALA125 2.5 49.9 1.0
O A:HOH2061 2.9 37.6 1.0
O A:PRO46 2.9 44.1 1.0
NE2 A:GLN45 3.2 61.1 1.0
C A:ALA125 3.5 47.4 1.0
N A:ALA48 3.6 37.9 1.0
CE1 A:PHE37 3.8 47.9 1.0
CB A:ALA48 3.8 41.4 1.0
O A:THR123 4.1 41.2 1.0
C A:PRO46 4.1 44.9 1.0
CD A:GLN45 4.2 62.0 1.0
N A:ASP126 4.3 47.8 1.0
CD1 A:PHE37 4.3 47.4 1.0
C A:PRO124 4.3 43.5 1.0
O A:PRO124 4.3 47.5 1.0
CA A:ALA48 4.3 40.1 1.0
CA A:ASP126 4.3 49.9 1.0
C A:VAL47 4.3 36.9 1.0
CG A:GLN45 4.3 57.5 1.0
N A:ALA125 4.4 42.7 1.0
CA A:VAL47 4.4 40.8 1.0
CA A:ALA125 4.6 44.3 1.0
N A:LEU127 4.7 47.3 1.0
N A:VAL47 4.7 40.5 1.0
CZ A:PHE37 4.9 48.3 1.0
CG A:LEU127 4.9 51.2 1.0
CA A:PRO124 4.9 39.9 1.0

Iodine binding site 6 out of 8 in 5a7h

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Iodine binding site 6 out of 8 in the Comparison of the Structure and Activity of Glycosylated and Aglycosylated Human Carboxylesterase 1


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 6 of Comparison of the Structure and Activity of Glycosylated and Aglycosylated Human Carboxylesterase 1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I1558

b:84.1
occ:0.50
 O A:SER75 2.7 49.3 1.0
I A:IOD1559 3.6 75.8 0.5
CB A:TRP74 3.9 42.2 1.0
C A:SER75 3.9 41.5 1.0
CD1 A:TRP74 4.1 46.8 1.0
CG A:TRP74 4.3 42.6 1.0
CB A:PHE76 4.4 44.2 1.0
N A:SER75 4.4 43.3 1.0
C A:PHE76 4.5 41.2 1.0
N A:LYS78 4.5 41.0 1.0
CA A:LYS78 4.6 37.5 1.0
C A:VAL77 4.6 40.9 1.0
O A:PHE76 4.6 43.7 1.0
N A:VAL77 4.6 42.8 1.0
O A:VAL77 4.7 40.9 1.0
CB A:LYS78 4.7 36.4 1.0
NZ A:LYS78 4.8 37.0 1.0
CA A:PHE76 4.8 41.9 1.0
CA A:SER75 4.8 41.5 1.0
N A:PHE76 4.8 42.5 1.0
CD2 A:PHE76 4.8 48.1 1.0
C A:TRP74 4.9 41.8 1.0
CA A:TRP74 4.9 38.0 1.0

Iodine binding site 7 out of 8 in 5a7h

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Iodine binding site 7 out of 8 in the Comparison of the Structure and Activity of Glycosylated and Aglycosylated Human Carboxylesterase 1


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 7 of Comparison of the Structure and Activity of Glycosylated and Aglycosylated Human Carboxylesterase 1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I1559

b:75.8
occ:0.50
 N A:SER75 3.3 43.3 1.0
I A:IOD1558 3.6 84.1 0.5
O A:SER75 3.7 49.3 1.0
CB A:SER75 3.7 39.5 1.0
CA A:SER75 4.0 41.5 1.0
CB A:TRP74 4.0 42.2 1.0
OG A:SER75 4.1 37.7 1.0
CA A:TRP74 4.1 38.0 1.0
C A:TRP74 4.2 41.8 1.0
C A:SER75 4.3 41.5 1.0
CD2 A:PHE76 4.8 48.1 1.0

Iodine binding site 8 out of 8 in 5a7h

Go back to Iodine Binding Sites List in 5a7h
Iodine binding site 8 out of 8 in the Comparison of the Structure and Activity of Glycosylated and Aglycosylated Human Carboxylesterase 1


Mono view


Stereo pair view

A full contact list of Iodine with other atoms in the I binding site number 8 of Comparison of the Structure and Activity of Glycosylated and Aglycosylated Human Carboxylesterase 1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:I1560

b:87.7
occ:0.50
 CE A:MET326 3.6 58.7 1.0
O A:HOH2042 3.7 44.7 1.0
CG A:PRO67 4.0 30.1 1.0
CD1 A:LEU192 4.2 35.5 1.0
CG A:MET326 4.3 56.7 1.0
CB A:MET326 4.4 51.4 1.0
CB A:PRO67 4.5 30.0 1.0
CD2 A:LEU192 4.5 35.4 1.0
SD A:MET326 4.7 56.8 1.0
CD1 A:LEU235 5.0 47.6 1.0

Reference:

V.Arena De Souza, D.J.Scott, J.E.Nettleship, N.Rahman, M.H.Charlton, M.A.Walsh, R.J.Owens. Comparison of the Structure and Activity of Glycosylated and Aglycosylated Human Carboxylesterase 1. Plos One V. 10 43919 2015.
ISSN: ESSN 1932-6203
PubMed: 26657071
DOI: 10.1371/JOURNAL.PONE.0143919
Page generated: Sun Aug 11 20:33:06 2024

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