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Chlorine in PDB 4nij: X-Ray Structure of the Complex Between Hen Egg White Lysozyme and Pentachlorocarbonyliridate(III) (30 Days)

Enzymatic activity of X-Ray Structure of the Complex Between Hen Egg White Lysozyme and Pentachlorocarbonyliridate(III) (30 Days)

All present enzymatic activity of X-Ray Structure of the Complex Between Hen Egg White Lysozyme and Pentachlorocarbonyliridate(III) (30 Days):
3.2.1.17;

Protein crystallography data

The structure of X-Ray Structure of the Complex Between Hen Egg White Lysozyme and Pentachlorocarbonyliridate(III) (30 Days), PDB code: 4nij was solved by A.A.Petruk, D.E.Bikiel, A.Vergara, A.Merlino, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 1.86
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 77.042, 77.042, 37.244, 90.00, 90.00, 90.00
R / Rfree (%) 21.1 / 25.7

Other elements in 4nij:

The structure of X-Ray Structure of the Complex Between Hen Egg White Lysozyme and Pentachlorocarbonyliridate(III) (30 Days) also contains other interesting chemical elements:

Sodium (Na) 1 atom
Iridium (Ir) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the X-Ray Structure of the Complex Between Hen Egg White Lysozyme and Pentachlorocarbonyliridate(III) (30 Days) (pdb code 4nij). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the X-Ray Structure of the Complex Between Hen Egg White Lysozyme and Pentachlorocarbonyliridate(III) (30 Days), PDB code: 4nij:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in 4nij

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Chlorine binding site 1 out of 5 in the X-Ray Structure of the Complex Between Hen Egg White Lysozyme and Pentachlorocarbonyliridate(III) (30 Days)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of X-Ray Structure of the Complex Between Hen Egg White Lysozyme and Pentachlorocarbonyliridate(III) (30 Days) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1001

b:40.9
occ:0.50
 CL2 A:2T81001 0.0 40.9 0.5
NH1 A:ARG14 1.9 20.9 0.5
IR A:2T81001 2.3 44.4 0.5
CZ A:ARG14 2.9 22.0 0.5
O A:HOH1156 3.3 40.8 1.0
NH2 A:ARG14 3.3 20.6 0.5
NE2 A:HIS15 3.3 38.7 1.0
CL4 A:2T81001 3.3 41.1 0.5
O2 A:2T81001 3.3 41.2 0.2
CE1 A:HIS15 3.7 38.3 1.0
NE A:ARG14 4.0 25.4 0.5
OD2 A:ASP87 4.3 36.7 1.0
CD2 A:HIS15 4.4 38.6 1.0
CD A:ARG14 4.5 27.0 0.5
CG A:ARG14 4.6 36.2 0.5
OG1 A:THR89 4.6 33.0 1.0
CL3 A:2T81001 4.7 39.6 0.5
ND1 A:HIS15 4.8 37.9 1.0

Chlorine binding site 2 out of 5 in 4nij

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Chlorine binding site 2 out of 5 in the X-Ray Structure of the Complex Between Hen Egg White Lysozyme and Pentachlorocarbonyliridate(III) (30 Days)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of X-Ray Structure of the Complex Between Hen Egg White Lysozyme and Pentachlorocarbonyliridate(III) (30 Days) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1001

b:39.6
occ:0.50
 CL3 A:2T81001 0.0 39.6 0.5
IR A:2T81001 2.4 44.4 0.5
NH2 A:ARG14 3.1 20.6 0.5
O2 A:2T81001 3.3 41.2 0.2
CL4 A:2T81001 3.3 41.1 0.5
CG1 A:ILE88 3.4 29.1 1.0
OD2 A:ASP87 3.5 36.7 1.0
N A:ILE88 3.6 27.5 1.0
CB A:ALA11 3.7 30.5 1.0
NE2 A:HIS15 3.7 38.7 1.0
CD2 A:HIS15 4.0 38.6 1.0
CZ A:ARG14 4.2 22.0 0.5
CD1 A:ILE88 4.3 25.7 1.0
CA A:ASP87 4.3 31.9 1.0
CB A:ILE88 4.3 25.5 1.0
CA A:ILE88 4.5 27.1 1.0
C A:ASP87 4.5 29.7 1.0
CG A:ASP87 4.5 36.6 1.0
CZ A:PHE3 4.6 26.4 1.0
CG2 A:ILE88 4.6 27.6 1.0
NH1 A:ARG14 4.6 20.9 0.5
CL2 A:2T81001 4.7 40.9 0.5
CA A:ALA11 4.7 28.2 1.0
CB A:ASP87 4.8 31.9 1.0
CE2 A:PHE3 4.9 23.4 1.0
CE1 A:HIS15 4.9 38.3 1.0
N A:THR89 4.9 29.1 1.0
O A:SER86 5.0 34.1 0.5

Chlorine binding site 3 out of 5 in 4nij

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Chlorine binding site 3 out of 5 in the X-Ray Structure of the Complex Between Hen Egg White Lysozyme and Pentachlorocarbonyliridate(III) (30 Days)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of X-Ray Structure of the Complex Between Hen Egg White Lysozyme and Pentachlorocarbonyliridate(III) (30 Days) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1001

b:41.1
occ:0.50
 CL4 A:2T81001 0.0 41.1 0.5
NH2 A:ARG14 0.3 20.6 0.5
CZ A:ARG14 1.1 22.0 0.5
NE A:ARG14 2.0 25.4 0.5
NH1 A:ARG14 2.2 20.9 0.5
IR A:2T81001 2.3 44.4 0.5
CL2 A:2T81001 3.3 40.9 0.5
CL3 A:2T81001 3.3 39.6 0.5
O2 A:2T81001 3.4 41.2 0.2
CD A:ARG14 3.4 27.0 0.5
CG A:ARG14 3.6 36.2 0.5
NE2 A:HIS15 3.8 38.7 1.0
CD2 A:HIS15 3.9 38.6 1.0
CB A:ALA11 4.0 30.5 1.0
CA A:ALA11 4.1 28.2 1.0
CB A:ARG14 4.1 34.5 0.5
CG A:ARG14 4.2 29.8 0.5
CB A:ARG14 4.3 30.7 0.5
O A:ALA11 4.6 26.2 1.0
C A:ALA11 4.8 27.5 1.0
CD A:ARG14 4.9 35.7 0.5
CE1 A:HIS15 4.9 38.3 1.0

Chlorine binding site 4 out of 5 in 4nij

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Chlorine binding site 4 out of 5 in the X-Ray Structure of the Complex Between Hen Egg White Lysozyme and Pentachlorocarbonyliridate(III) (30 Days)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of X-Ray Structure of the Complex Between Hen Egg White Lysozyme and Pentachlorocarbonyliridate(III) (30 Days) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1002

b:33.6
occ:1.00
 OH A:TYR23 3.0 20.9 1.0
CE2 A:TYR23 3.6 18.9 1.0
CZ A:TYR23 3.7 21.5 1.0
CA A:GLY104 4.2 23.8 1.0
O A:ARG21 4.5 27.3 1.0
CD2 A:TYR23 4.8 20.2 1.0
CE1 A:TYR23 4.8 18.6 1.0
N A:GLY104 4.9 24.7 1.0

Chlorine binding site 5 out of 5 in 4nij

Go back to Chlorine Binding Sites List in 4nij
Chlorine binding site 5 out of 5 in the X-Ray Structure of the Complex Between Hen Egg White Lysozyme and Pentachlorocarbonyliridate(III) (30 Days)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of X-Ray Structure of the Complex Between Hen Egg White Lysozyme and Pentachlorocarbonyliridate(III) (30 Days) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1003

b:32.2
occ:1.00
 O A:HOH1104 2.9 24.6 1.0
O A:HOH1166 3.2 42.8 1.0
N A:THR69 3.3 30.4 1.0
O A:THR69 3.3 29.1 1.0
O A:HOH1138 3.4 34.6 1.0
C A:GLY67 3.6 30.1 1.0
OD1 A:ASN65 3.6 27.8 1.0
CA A:GLY67 3.6 29.3 1.0
N A:GLY67 3.6 27.1 1.0
N A:ARG68 3.6 28.5 1.0
OG A:SER72 3.7 35.8 1.0
C A:THR69 3.7 31.2 1.0
O A:HOH1183 3.9 25.5 1.0
CA A:THR69 3.9 30.2 1.0
O A:GLY67 4.1 31.8 1.0
OD1 A:ASP66 4.2 23.9 1.0
C A:ARG68 4.3 29.4 1.0
CB A:THR69 4.3 29.7 1.0
CA A:ARG68 4.4 29.6 1.0
N A:PRO70 4.5 32.9 1.0
C A:ASP66 4.7 26.9 1.0
NA A:NA1004 4.7 33.6 1.0
CG A:ASN65 4.8 27.4 1.0
N A:ASP66 4.8 24.5 1.0
OG1 A:THR69 4.9 25.9 1.0
O A:HOH1184 5.0 14.5 0.5
CB A:SER72 5.0 37.0 1.0

Reference:

A.A.Petruk, A.Vergara, D.Marasco, D.E.Bikiel, F.Doctorovich, D.A.Estrin, A.Merlino. Interaction Between Proteins and Ir Based Co Releasing Molecules: Mechanism of Adduct Formation and Co Release To Be Published.
Page generated: Sat Dec 12 10:58:50 2020

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