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Chlorine in PDB 6udm: Structure of Human Cytochrome P450 1A1 with Duocarmycin Prodrug (S) Ict-2726

Enzymatic activity of Structure of Human Cytochrome P450 1A1 with Duocarmycin Prodrug (S) Ict-2726

All present enzymatic activity of Structure of Human Cytochrome P450 1A1 with Duocarmycin Prodrug (S) Ict-2726:
1.14.14.1; 4.2.1.152;

Protein crystallography data

The structure of Structure of Human Cytochrome P450 1A1 with Duocarmycin Prodrug (S) Ict-2726, PDB code: 6udm was solved by A.G.Bart, E.E.Scott, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.64 / 3.08
Space group P 31 2 1
Cell size a, b, c (Å), α, β, γ (°) 241.281, 241.281, 125.298, 90.00, 90.00, 120.00
R / Rfree (%) 20.9 / 22.1

Other elements in 6udm:

The structure of Structure of Human Cytochrome P450 1A1 with Duocarmycin Prodrug (S) Ict-2726 also contains other interesting chemical elements:

Fluorine (F) 4 atoms
Iron (Fe) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of Human Cytochrome P450 1A1 with Duocarmycin Prodrug (S) Ict-2726 (pdb code 6udm). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Structure of Human Cytochrome P450 1A1 with Duocarmycin Prodrug (S) Ict-2726, PDB code: 6udm:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 6udm

Go back to Chlorine Binding Sites List in 6udm
Chlorine binding site 1 out of 4 in the Structure of Human Cytochrome P450 1A1 with Duocarmycin Prodrug (S) Ict-2726


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Human Cytochrome P450 1A1 with Duocarmycin Prodrug (S) Ict-2726 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl602

b:96.1
occ:1.00
 CL1 A:Q4P602 0.0 96.1 1.0
C02 A:Q4P602 1.8 86.0 1.0
H021 A:Q4P602 2.3 86.0 1.0
H022 A:Q4P602 2.3 86.0 1.0
H031 A:Q4P602 2.6 82.5 1.0
OD1 A:ASN222 2.7 95.3 1.0
C03 A:Q4P602 2.7 82.5 1.0
HD22 A:ASN222 2.8 1.0 1.0
H041 A:Q4P602 3.2 80.1 1.0
HZ A:PHE319 3.3 0.1 1.0
C04 A:Q4P602 3.4 80.1 1.0
CG A:ASN222 3.4 99.9 1.0
ND2 A:ASN222 3.5 100.0 1.0
H042 A:Q4P602 3.5 80.1 1.0
HB2 A:ASP320 3.6 93.1 1.0
HB3 A:PHE224 3.6 99.9 1.0
CZ A:PHE319 3.7 89.2 1.0
HE2 A:PHE319 3.8 0.5 1.0
HB2 A:PHE224 3.9 99.9 1.0
CE2 A:PHE319 4.0 85.4 1.0
OD1 A:ASP320 4.1 82.6 1.0
C19 A:Q4P602 4.1 83.6 1.0
CB A:PHE224 4.1 83.2 1.0
HA2 A:GLY316 4.3 92.6 1.0
HD21 A:LEU254 4.3 0.4 1.0
CG A:PHE224 4.4 80.9 1.0
CB A:ASP320 4.4 77.5 1.0
HD21 A:ASN222 4.4 1.0 1.0
CG A:ASP320 4.5 79.7 1.0
H261 A:Q4P602 4.6 90.9 1.0
HZ A:PHE258 4.6 0.6 1.0
CE1 A:PHE319 4.7 87.6 1.0
O A:GLY316 4.7 76.2 1.0
CD2 A:PHE224 4.8 81.4 1.0
HA3 A:GLY316 4.8 92.6 1.0
N05 A:Q4P602 4.8 78.6 1.0
HD2 A:PHE224 4.8 97.6 1.0
HB3 A:ASP320 4.8 93.1 1.0
HE1 A:PHE319 4.9 0.1 1.0
CD1 A:PHE224 4.9 81.0 1.0
H081 A:Q4P602 4.9 71.8 1.0
HD23 A:LEU254 4.9 0.4 1.0
CB A:ASN222 4.9 0.6 1.0
CZ A:PHE258 4.9 0.5 1.0
C20 A:Q4P602 4.9 87.2 1.0
CA A:GLY316 4.9 77.1 1.0
HA A:ASN222 4.9 1.0 1.0
HD1 A:PHE224 5.0 97.2 1.0

Chlorine binding site 2 out of 4 in 6udm

Go back to Chlorine Binding Sites List in 6udm
Chlorine binding site 2 out of 4 in the Structure of Human Cytochrome P450 1A1 with Duocarmycin Prodrug (S) Ict-2726


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Human Cytochrome P450 1A1 with Duocarmycin Prodrug (S) Ict-2726 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl602

b:96.3
occ:1.00
 CL1 B:Q4P602 0.0 96.3 1.0
C02 B:Q4P602 1.9 83.5 1.0
H021 B:Q4P602 2.3 83.5 1.0
H022 B:Q4P602 2.3 83.5 1.0
OD1 B:ASN222 2.5 0.8 1.0
H031 B:Q4P602 2.6 79.6 1.0
C03 B:Q4P602 2.8 79.6 1.0
HZ B:PHE319 3.2 0.0 1.0
HB2 B:PHE224 3.3 99.6 1.0
CG B:ASN222 3.6 0.2 1.0
HD13 B:LEU254 3.6 0.9 1.0
H042 B:Q4P602 3.7 75.4 1.0
HB3 B:PHE224 3.7 99.6 1.0
C04 B:Q4P602 3.7 75.4 1.0
HD21 B:LEU254 3.8 0.1 1.0
H041 B:Q4P602 3.8 75.4 1.0
CZ B:PHE319 3.9 89.2 1.0
CB B:PHE224 3.9 83.0 1.0
HD22 B:ASN222 3.9 0.8 1.0
C19 B:Q4P602 4.1 78.3 1.0
H261 B:Q4P602 4.1 84.9 1.0
ND2 B:ASN222 4.2 0.5 1.0
HE2 B:PHE319 4.3 0.6 1.0
HD12 B:LEU254 4.3 0.9 1.0
CG B:PHE224 4.3 79.7 1.0
CD1 B:LEU254 4.4 96.6 1.0
HZ B:PHE258 4.4 0.5 1.0
HA B:ASN222 4.4 0.9 1.0
CE2 B:PHE319 4.5 83.8 1.0
HB2 B:ASP320 4.5 91.2 1.0
HD2 B:PHE224 4.6 95.1 1.0
O B:ASN221 4.6 0.2 1.0
CD2 B:LEU254 4.6 92.6 1.0
HD22 B:LEU254 4.6 0.1 1.0
CD2 B:PHE224 4.7 79.3 1.0
C26 B:Q4P602 4.7 84.9 1.0
CZ B:PHE258 4.7 91.2 1.0
C20 B:Q4P602 4.7 80.9 1.0
HA2 B:GLY316 4.7 88.2 1.0
H B:PHE224 4.7 0.3 1.0
CB B:ASN222 4.7 0.4 1.0
HB2 B:ASN222 4.7 0.9 1.0
OD2 B:ASP320 4.7 82.4 1.0
CE1 B:PHE319 4.8 87.8 1.0
HE1 B:PHE319 4.8 0.4 1.0
HA B:VAL218 4.9 1.0 1.0

Chlorine binding site 3 out of 4 in 6udm

Go back to Chlorine Binding Sites List in 6udm
Chlorine binding site 3 out of 4 in the Structure of Human Cytochrome P450 1A1 with Duocarmycin Prodrug (S) Ict-2726


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Human Cytochrome P450 1A1 with Duocarmycin Prodrug (S) Ict-2726 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl602

b:0.8
occ:1.00
 CL1 C:Q4P602 0.0 0.8 1.0
C02 C:Q4P602 1.8 85.0 1.0
H021 C:Q4P602 2.2 85.0 1.0
H022 C:Q4P602 2.2 85.0 1.0
H031 C:Q4P602 2.5 81.8 1.0
C03 C:Q4P602 2.7 81.8 1.0
HZ C:PHE319 2.8 0.2 1.0
OD1 C:ASN222 2.8 93.2 1.0
ND2 C:ASN222 2.8 95.1 1.0
HD21 C:ASN222 2.8 0.1 1.0
HD22 C:ASN222 3.1 0.1 1.0
CG C:ASN222 3.1 95.3 1.0
H042 C:Q4P602 3.3 78.0 1.0
CZ C:PHE319 3.5 83.5 1.0
C04 C:Q4P602 3.5 78.0 1.0
HB2 C:PHE224 3.6 0.1 1.0
HD23 C:LEU254 3.6 0.6 1.0
HB3 C:PHE224 3.6 0.1 1.0
H041 C:Q4P602 3.7 78.0 1.0
HE2 C:PHE319 3.9 96.1 1.0
C19 C:Q4P602 4.0 80.7 1.0
HZ C:PHE258 4.0 0.9 1.0
CB C:PHE224 4.0 83.5 1.0
CE2 C:PHE319 4.1 80.1 1.0
OD2 C:ASP320 4.2 79.8 1.0
H261 C:Q4P602 4.2 85.2 1.0
HB2 C:ASP320 4.3 88.8 1.0
CZ C:PHE258 4.3 88.2 1.0
CG C:PHE224 4.4 80.8 1.0
CE1 C:PHE319 4.4 82.6 1.0
HE1 C:PHE319 4.4 99.1 1.0
CB C:ASN222 4.6 96.8 1.0
CD2 C:LEU254 4.6 88.8 1.0
C20 C:Q4P602 4.6 82.7 1.0
HA2 C:GLY316 4.6 88.8 1.0
HA C:ASN222 4.6 0.1 1.0
HD11 C:LEU254 4.6 0.1 1.0
HD2 C:PHE224 4.7 97.8 1.0
CD2 C:PHE224 4.7 81.5 1.0
C26 C:Q4P602 4.7 85.2 1.0
N05 C:Q4P602 4.8 76.9 1.0
HE1 C:PHE258 4.8 0.9 1.0
CE1 C:PHE258 4.8 89.1 1.0
CE2 C:PHE258 4.9 86.5 1.0
HD22 C:LEU254 4.9 0.6 1.0
C18 C:Q4P602 4.9 79.1 1.0
H C:PHE224 4.9 0.0 1.0
HE2 C:PHE258 4.9 0.8 1.0
HB3 C:ASN222 4.9 0.2 1.0
CD1 C:PHE224 5.0 79.1 1.0

Chlorine binding site 4 out of 4 in 6udm

Go back to Chlorine Binding Sites List in 6udm
Chlorine binding site 4 out of 4 in the Structure of Human Cytochrome P450 1A1 with Duocarmycin Prodrug (S) Ict-2726


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of Human Cytochrome P450 1A1 with Duocarmycin Prodrug (S) Ict-2726 within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl602

b:0.3
occ:1.00
 CL1 D:Q4P602 0.0 0.3 1.0
C02 D:Q4P602 1.8 95.2 1.0
H021 D:Q4P602 2.3 95.2 1.0
H022 D:Q4P602 2.3 95.2 1.0
H031 D:Q4P602 2.7 93.6 1.0
H261 D:Q4P602 2.8 0.6 1.0
C03 D:Q4P602 2.8 93.6 1.0
OD1 D:ASN222 3.0 1.0 1.0
HD23 D:LEU254 3.2 1.0 1.0
HZ D:PHE319 3.3 0.9 1.0
C26 D:Q4P602 3.4 0.6 1.0
HD13 D:LEU254 3.5 0.1 1.0
C19 D:Q4P602 3.6 93.9 1.0
HZ D:PHE258 3.6 0.6 1.0
HE2 D:PHE319 3.7 0.9 1.0
CZ D:PHE258 3.7 1.0 1.0
C20 D:Q4P602 3.7 97.2 1.0
HB2 D:PHE224 3.8 0.8 1.0
CZ D:PHE319 4.0 95.8 1.0
CE2 D:PHE258 4.1 0.5 1.0
CD2 D:LEU254 4.1 0.5 1.0
C04 D:Q4P602 4.1 90.4 1.0
HB3 D:PHE224 4.2 0.8 1.0
CG D:ASN222 4.2 0.8 1.0
CE1 D:PHE258 4.2 0.4 1.0
CE2 D:PHE319 4.2 92.4 1.0
HE2 D:PHE258 4.2 0.6 1.0
H042 D:Q4P602 4.2 90.4 1.0
HD2 D:PHE224 4.3 0.7 1.0
HE1 D:PHE258 4.4 0.8 1.0
CB D:PHE224 4.4 92.3 1.0
CD1 D:LEU254 4.4 0.1 1.0
HD22 D:LEU254 4.4 1.0 1.0
HG D:LEU254 4.4 0.1 1.0
HD21 D:ASN222 4.4 1.0 1.0
HA2 D:GLY316 4.5 0.6 1.0
H041 D:Q4P602 4.5 90.4 1.0
CG D:LEU254 4.6 0.1 1.0
CD2 D:PHE224 4.6 93.1 1.0
CG D:PHE224 4.6 91.7 1.0
C25 D:Q4P602 4.7 0.3 1.0
HA D:ASN222 4.7 1.0 1.0
HD11 D:LEU254 4.7 0.1 1.0
ND2 D:ASN222 4.7 99.2 1.0
HD21 D:LEU254 4.7 1.0 1.0
CD2 D:PHE258 4.8 0.8 1.0
C18 D:Q4P602 4.8 91.8 1.0
CD1 D:PHE258 4.9 0.2 1.0

Reference:

A.G.Bart, E.E.Scott. Designed Duocarmycin Prodrugs For Human Cytochrome P450 1A1 and 2W1 To Be Published.
Page generated: Mon Jul 29 15:51:52 2024

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