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:
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: Sat Jul 12 20:31:00 2025
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