Chlorine in PDB 7km8: Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor Sddc-0001914, Orthorhombic Crystal From

Enzymatic activity of Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor Sddc-0001914, Orthorhombic Crystal From

All present enzymatic activity of Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor Sddc-0001914, Orthorhombic Crystal From:
1.5.1.3;

Protein crystallography data

The structure of Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor Sddc-0001914, Orthorhombic Crystal From, PDB code: 7km8 was solved by Seattle Structural Genomics Center For Infectious Disease (Ssgcid), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.11 / 1.55
Space group I 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 78.03, 82.79, 133.12, 90, 90, 90
R / Rfree (%) 15.6 / 17.8

Other elements in 7km8:

The structure of Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor Sddc-0001914, Orthorhombic Crystal From also contains other interesting chemical elements:

Fluorine (F) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor Sddc-0001914, Orthorhombic Crystal From (pdb code 7km8). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor Sddc-0001914, Orthorhombic Crystal From, PDB code: 7km8:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 7km8

Go back to Chlorine Binding Sites List in 7km8
Chlorine binding site 1 out of 4 in the Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor Sddc-0001914, Orthorhombic Crystal From


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor Sddc-0001914, Orthorhombic Crystal From within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl203

b:15.5
occ:0.69
 O B:HOH527 2.9 15.4 0.6
N A:LEU26 3.0 12.4 1.0
O B:HOH527 3.1 17.4 0.4
O A:HOH437 3.1 17.1 1.0
CD1 A:LEU30 3.3 20.2 1.0
NE B:ARG25 3.3 13.6 0.4
O B:HOH455 3.4 10.9 0.6
CD2 A:LEU30 3.5 21.3 1.0
CD A:ARG25 3.6 10.0 0.6
CA A:ARG25 3.6 10.8 0.4
CA A:ARG25 3.6 10.8 0.6
CD A:ARG25 3.7 10.7 0.4
C A:LEU26 3.7 12.7 1.0
O A:LEU26 3.8 12.3 1.0
C A:ARG25 3.8 11.8 1.0
CB A:ARG25 3.9 10.6 0.4
CG A:LEU30 3.9 19.4 1.0
CD B:ARG25 3.9 13.2 0.4
N A:PRO27 3.9 12.5 1.0
CB A:ARG25 4.0 10.5 0.6
CA A:LEU26 4.0 11.5 0.4
CA A:LEU26 4.0 11.5 0.6
CZ B:ARG25 4.3 13.1 0.4
CA A:PRO27 4.3 12.1 1.0
NH2 B:ARG25 4.3 13.3 0.4
CG A:ARG25 4.4 12.2 0.6
CG A:ARG25 4.4 12.2 0.4
CD A:PRO27 4.5 12.4 1.0
CB A:LEU30 4.5 17.6 1.0
CD B:ARG25 4.7 14.1 0.6
NE A:ARG25 4.7 13.4 0.6
O A:TRP24 4.8 11.7 1.0
NE A:ARG25 4.8 12.8 0.4
O A:HOH549 4.9 27.9 1.0
CB A:LEU26 4.9 14.1 0.6
CB A:LEU26 4.9 14.0 0.4
CG A:PRO27 4.9 20.1 1.0
N A:ARG25 4.9 10.4 1.0
CG B:ARG25 5.0 14.8 0.4

Chlorine binding site 2 out of 4 in 7km8

Go back to Chlorine Binding Sites List in 7km8
Chlorine binding site 2 out of 4 in the Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor Sddc-0001914, Orthorhombic Crystal From


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor Sddc-0001914, Orthorhombic Crystal From within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl204

b:14.8
occ:0.82
 O B:HOH527 2.9 17.4 0.4
N B:LEU26 3.1 14.4 1.0
NE A:ARG25 3.2 13.4 0.6
O B:HOH429 3.2 17.8 1.0
O B:HOH527 3.2 15.4 0.6
O A:HOH462 3.3 10.0 0.4
CG B:LEU30 3.5 24.1 1.0
CD B:ARG25 3.6 13.2 0.4
CA B:ARG25 3.7 13.5 0.6
CA B:ARG25 3.7 13.5 0.4
CD B:ARG25 3.7 14.1 0.6
CD1 B:LEU30 3.7 19.7 1.0
C B:LEU26 3.7 14.9 1.0
CD A:ARG25 3.7 10.0 0.6
O B:LEU26 3.8 13.7 1.0
C B:ARG25 3.9 12.9 1.0
CD2 B:LEU30 3.9 20.3 1.0
CB B:ARG25 3.9 12.2 0.6
CB B:ARG25 4.0 12.2 0.4
N B:PRO27 4.1 14.6 1.0
CA B:LEU26 4.1 14.3 0.5
CA B:LEU26 4.1 14.3 0.5
CZ A:ARG25 4.2 11.9 0.6
NH2 A:ARG25 4.3 12.2 0.6
CA B:PRO27 4.4 13.9 1.0
CG B:ARG25 4.4 14.7 0.6
CG B:ARG25 4.4 14.8 0.4
CD A:ARG25 4.6 10.7 0.4
CD B:PRO27 4.6 16.0 1.0
CG A:ARG25 4.7 12.2 0.6
NE B:ARG25 4.7 13.6 0.4
O B:TRP24 4.8 13.4 1.0
CB B:LEU30 4.9 20.4 1.0
NE B:ARG25 4.9 11.1 0.6
CG A:ARG25 4.9 12.2 0.4
N B:ARG25 5.0 13.6 1.0
NE A:ARG25 5.0 12.8 0.4

Chlorine binding site 3 out of 4 in 7km8

Go back to Chlorine Binding Sites List in 7km8
Chlorine binding site 3 out of 4 in the Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor Sddc-0001914, Orthorhombic Crystal From


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor Sddc-0001914, Orthorhombic Crystal From within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl205

b:18.6
occ:0.74
 NH2 A:ARG25 2.9 16.6 0.4
O B:HOH418 3.2 15.8 1.0
N B:ILE22 3.3 11.7 1.0
NH1 A:ARG25 3.3 12.6 0.6
NH2 A:ARG25 3.3 12.2 0.6
O B:HOH494 3.6 35.2 1.0
O B:HOH405 3.7 32.9 1.0
O B:HOH455 3.8 14.5 0.4
CZ A:ARG25 3.8 11.9 0.6
O B:HOH398 3.8 29.4 1.0
CA B:GLY21 3.9 13.7 1.0
NH1 B:ARG25 3.9 15.5 0.6
NH2 B:ARG25 4.0 16.8 0.6
CB B:ILE22 4.1 11.0 1.0
CZ A:ARG25 4.1 12.0 0.4
C B:GLY21 4.1 12.8 1.0
O B:ILE22 4.1 13.3 1.0
CA B:ILE22 4.2 12.8 1.0
CZ B:ARG25 4.2 15.0 0.6
CG1 B:ILE22 4.2 13.2 1.0
O A:HOH462 4.3 10.0 0.4
NE A:ARG25 4.4 12.8 0.4
C B:ILE22 4.6 14.0 1.0
O B:SER51 4.7 13.6 1.0
CD1 B:ILE22 4.8 13.7 1.0
O B:HOH350 5.0 14.4 1.0

Chlorine binding site 4 out of 4 in 7km8

Go back to Chlorine Binding Sites List in 7km8
Chlorine binding site 4 out of 4 in the Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor Sddc-0001914, Orthorhombic Crystal From


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor Sddc-0001914, Orthorhombic Crystal From within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl201

b:22.3
occ:0.60
 NH2 B:ARG25 2.8 16.8 0.6
O B:HOH494 3.1 35.2 1.0
N A:ILE22 3.2 10.8 1.0
NH1 B:ARG25 3.2 12.9 0.4
O A:HOH438 3.2 20.8 1.0
NH2 B:ARG25 3.3 13.3 0.4
O A:HOH462 3.4 13.4 0.6
NH2 A:ARG25 3.6 16.6 0.4
CZ B:ARG25 3.7 13.1 0.4
NH1 A:ARG25 3.8 12.8 0.4
CA A:GLY21 3.8 11.8 1.0
O A:HOH378 3.8 28.2 1.0
CZ A:ARG25 3.9 12.0 0.4
CZ B:ARG25 4.0 15.0 0.6
C A:GLY21 4.0 11.4 1.0
CB A:ILE22 4.1 9.7 1.0
O A:ILE22 4.1 11.1 1.0
CA A:ILE22 4.1 9.9 1.0
O A:HOH427 4.2 33.0 1.0
O B:HOH455 4.2 10.9 0.6
CG1 A:ILE22 4.3 10.7 1.0
NE B:ARG25 4.4 11.1 0.6
C A:ILE22 4.6 11.8 1.0
O B:HOH398 4.7 29.4 1.0
CD1 A:ILE22 4.8 12.6 1.0
O A:SER51 4.9 14.6 1.0
NH1 A:ARG25 4.9 12.6 0.6
O A:HOH342 4.9 13.3 1.0
NE A:ARG25 4.9 12.8 0.4

Reference:

J.Abendroth, D.M.Dranow, D.D.Lorimer, P.S.Horanyi, T.E.Edwards. Crystal Structure of Dihydrofolate Reductase (Dhfr) From Mycobacterium Ulcerans AGY99 in Complex with Nadp and Inhibitor Sddc-0001914, Orthorhombic Crystal Form To Be Published.
Page generated: Mon Jul 29 23:38:55 2024

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