Phosphorus in PDB 1ai9: Candida Albicans Dihydrofolate Reductase

Enzymatic activity of Candida Albicans Dihydrofolate Reductase

All present enzymatic activity of Candida Albicans Dihydrofolate Reductase:
1.5.1.3;

Protein crystallography data

The structure of Candida Albicans Dihydrofolate Reductase, PDB code: 1ai9 was solved by M.Whitlow, A.J.Howard, D.Stewart, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 10.00 / 1.85
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 77.200, 67.570, 38.660, 90.00, 93.06, 90.00
R / Rfree (%) n/a / n/a

Phosphorus Binding Sites:

The binding sites of Phosphorus atom in the Candida Albicans Dihydrofolate Reductase (pdb code 1ai9). This binding sites where shown within 5.0 Angstroms radius around Phosphorus atom.
In total 6 binding sites of Phosphorus where determined in the Candida Albicans Dihydrofolate Reductase, PDB code: 1ai9:
Jump to Phosphorus binding site number: 1; 2; 3; 4; 5; 6;

Phosphorus binding site 1 out of 6 in 1ai9

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Phosphorus binding site 1 out of 6 in the Candida Albicans Dihydrofolate Reductase


Mono view


Stereo pair view

A full contact list of Phosphorus with other atoms in the P binding site number 1 of Candida Albicans Dihydrofolate Reductase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:P193

b:17.0
occ:1.00
PA A:NDP193 0.0 17.0 1.0
O1A A:NDP193 1.5 16.2 1.0
O2A A:NDP193 1.5 17.1 1.0
O3 A:NDP193 1.5 17.4 1.0
O5B A:NDP193 1.6 18.3 1.0
C5B A:NDP193 2.7 19.6 1.0
PN A:NDP193 3.0 18.0 1.0
N A:GLY114 3.5 11.5 1.0
O2N A:NDP193 3.5 17.7 1.0
CA A:GLY114 3.5 10.8 1.0
O5D A:NDP193 3.6 18.0 1.0
OG1 A:THR58 3.8 12.4 1.0
C4B A:NDP193 3.9 20.4 1.0
CB A:LYS57 4.0 16.4 1.0
O1N A:NDP193 4.1 18.7 1.0
C A:GLY114 4.1 11.0 1.0
CA A:GLY55 4.2 11.4 1.0
N A:THR58 4.2 11.6 1.0
O4B A:NDP193 4.2 20.9 1.0
CG1 A:ILE117 4.3 12.1 1.0
N A:ALA115 4.4 11.7 1.0
C5D A:NDP193 4.4 19.6 1.0
CD A:LYS57 4.5 22.1 1.0
N A:LYS57 4.6 11.9 1.0
C A:GLY55 4.6 12.3 1.0
C A:GLY113 4.6 10.9 1.0
N A:GLU116 4.6 12.0 1.0
CA A:LYS57 4.7 12.6 1.0
CG A:LYS57 4.7 20.1 1.0
N A:ILE117 4.8 11.3 1.0
CB A:THR58 4.8 10.9 1.0
N A:GLY55 4.8 9.8 1.0
O A:GLY114 4.8 9.9 1.0
C A:LYS57 4.9 12.4 1.0
O A:GLY55 4.9 11.1 1.0
CB A:GLU116 4.9 16.0 1.0
CB A:ILE117 5.0 11.3 1.0
O A:HOH352 5.0 21.5 0.8

Phosphorus binding site 2 out of 6 in 1ai9

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Phosphorus binding site 2 out of 6 in the Candida Albicans Dihydrofolate Reductase


Mono view


Stereo pair view

A full contact list of Phosphorus with other atoms in the P binding site number 2 of Candida Albicans Dihydrofolate Reductase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:P193

b:18.0
occ:1.00
PN A:NDP193 0.0 18.0 1.0
O2N A:NDP193 1.5 17.7 1.0
O1N A:NDP193 1.5 18.7 1.0
O5D A:NDP193 1.6 18.0 1.0
O3 A:NDP193 1.6 17.4 1.0
C5D A:NDP193 2.6 19.6 1.0
PA A:NDP193 3.0 17.0 1.0
O2A A:NDP193 3.3 17.1 1.0
C4D A:NDP193 3.8 19.8 1.0
O5B A:NDP193 3.8 18.3 1.0
N A:ALA115 3.9 11.7 1.0
O A:HOH352 3.9 21.5 0.8
O1A A:NDP193 3.9 16.2 1.0
CD A:LYS57 4.0 22.1 1.0
O A:HOH360 4.2 20.6 0.5
N A:GLU116 4.2 12.0 1.0
C5B A:NDP193 4.3 19.6 1.0
CB A:ALA115 4.3 14.6 1.0
CA A:GLY114 4.4 10.8 1.0
O4D A:NDP193 4.5 19.7 1.0
C A:GLY114 4.6 11.0 1.0
CB A:LYS57 4.6 16.4 1.0
CA A:ALA115 4.6 12.2 1.0
CB A:GLU116 4.9 16.0 1.0
C A:ALA115 5.0 12.3 1.0
CE A:LYS57 5.0 24.6 1.0
C3D A:NDP193 5.0 20.2 1.0
CG A:LYS57 5.0 20.1 1.0

Phosphorus binding site 3 out of 6 in 1ai9

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Phosphorus binding site 3 out of 6 in the Candida Albicans Dihydrofolate Reductase


Mono view


Stereo pair view

A full contact list of Phosphorus with other atoms in the P binding site number 3 of Candida Albicans Dihydrofolate Reductase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:P193

b:24.1
occ:1.00
P2B A:NDP193 0.0 24.1 1.0
O2X A:NDP193 1.4 23.9 1.0
O3X A:NDP193 1.5 24.7 1.0
O1X A:NDP193 1.6 24.2 1.0
O2B A:NDP193 1.6 22.3 1.0
C2B A:NDP193 2.6 22.1 1.0
OG A:SER78 3.4 14.6 1.0
NH1 A:ARG79 3.6 28.0 1.0
C3B A:NDP193 3.6 21.5 1.0
O3B A:NDP193 3.7 22.6 1.0
N A:ARG79 3.8 15.5 1.0
C1B A:NDP193 3.8 21.7 1.0
CB A:SER78 3.9 14.8 1.0
NE A:ARG56 3.9 25.0 1.0
NH2 A:ARG56 4.0 25.2 1.0
CA A:SER78 4.0 13.3 1.0
CZ A:ARG56 4.4 26.7 1.0
C A:SER78 4.4 13.7 1.0
C4B A:NDP193 4.5 20.4 1.0
CZ A:ARG79 4.6 27.2 1.0
N9A A:NDP193 4.7 22.2 1.0
CD A:ARG56 4.7 22.2 1.0
O4B A:NDP193 4.8 20.9 1.0
CB A:ARG79 4.8 19.4 1.0
CA A:ARG79 4.8 17.1 1.0
NH2 A:ARG79 4.8 27.8 1.0
CB A:ARG56 4.9 15.4 1.0
N A:SER80 4.9 18.0 1.0

Phosphorus binding site 4 out of 6 in 1ai9

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Phosphorus binding site 4 out of 6 in the Candida Albicans Dihydrofolate Reductase


Mono view


Stereo pair view

A full contact list of Phosphorus with other atoms in the P binding site number 4 of Candida Albicans Dihydrofolate Reductase within 5.0Å range:
probe atom residue distance (Å) B Occ
B:P193

b:10.1
occ:1.00
PA B:NDP193 0.0 10.1 1.0
O2A B:NDP193 1.4 10.6 1.0
O1A B:NDP193 1.5 10.6 1.0
O5B B:NDP193 1.6 10.7 1.0
O3 B:NDP193 1.6 12.2 1.0
C5B B:NDP193 2.7 11.4 1.0
PN B:NDP193 3.0 13.5 1.0
O5D B:NDP193 3.4 14.8 1.0
N B:GLY114 3.5 9.9 1.0
O2N B:NDP193 3.5 14.8 1.0
CA B:GLY114 3.8 10.3 1.0
C4B B:NDP193 4.0 10.9 1.0
CA B:GLY55 4.0 8.4 1.0
OG1 B:THR58 4.0 10.9 1.0
C5D B:NDP193 4.1 17.2 1.0
CB B:LYS57 4.1 13.0 1.0
O1N B:NDP193 4.2 14.1 1.0
C B:GLY114 4.2 10.1 1.0
N B:THR58 4.3 12.6 1.0
N B:LYS57 4.3 11.8 1.0
C B:GLY55 4.3 9.4 1.0
CG1 B:ILE117 4.3 8.3 1.0
O4B B:NDP193 4.4 11.4 1.0
CG B:LYS57 4.4 14.8 1.0
C B:GLY113 4.5 9.2 1.0
CA B:LYS57 4.6 11.9 1.0
N B:ALA115 4.6 10.7 1.0
O B:GLY55 4.6 9.8 1.0
N B:GLY55 4.6 8.0 1.0
O B:GLY113 4.7 9.2 1.0
CB B:THR58 4.8 12.2 1.0
N B:GLU116 4.8 8.6 1.0
O B:GLY114 4.8 11.1 1.0
N B:ARG56 4.8 11.1 1.0
C B:LYS57 4.9 11.9 1.0
N B:ILE117 4.9 7.2 1.0
CB B:GLU116 4.9 8.5 1.0
CD B:LYS57 4.9 17.6 1.0

Phosphorus binding site 5 out of 6 in 1ai9

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Phosphorus binding site 5 out of 6 in the Candida Albicans Dihydrofolate Reductase


Mono view


Stereo pair view

A full contact list of Phosphorus with other atoms in the P binding site number 5 of Candida Albicans Dihydrofolate Reductase within 5.0Å range:
probe atom residue distance (Å) B Occ
B:P193

b:13.5
occ:1.00
PN B:NDP193 0.0 13.5 1.0
O2N B:NDP193 1.4 14.8 1.0
O1N B:NDP193 1.5 14.1 1.0
O5D B:NDP193 1.6 14.8 1.0
O3 B:NDP193 1.6 12.2 1.0
C5D B:NDP193 2.6 17.2 1.0
PA B:NDP193 3.0 10.1 1.0
O2A B:NDP193 3.3 10.6 1.0
C4D B:NDP193 3.8 19.4 1.0
O1A B:NDP193 3.8 10.6 1.0
O B:HOH264 4.0 15.9 0.8
O5B B:NDP193 4.0 10.7 1.0
N B:ALA115 4.0 10.7 1.0
C5B B:NDP193 4.2 11.4 1.0
CD B:LYS57 4.2 17.6 1.0
N B:GLU116 4.3 8.6 1.0
O4D B:NDP193 4.5 19.4 1.0
C B:GLY114 4.6 10.1 1.0
CB B:ALA115 4.6 10.3 1.0
CA B:GLY114 4.6 10.3 1.0
CA B:ALA115 4.6 9.2 1.0
CB B:LYS57 4.6 13.0 1.0
CG B:LYS57 4.7 14.8 1.0
CB B:GLU116 4.8 8.5 1.0

Phosphorus binding site 6 out of 6 in 1ai9

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Phosphorus binding site 6 out of 6 in the Candida Albicans Dihydrofolate Reductase


Mono view


Stereo pair view

A full contact list of Phosphorus with other atoms in the P binding site number 6 of Candida Albicans Dihydrofolate Reductase within 5.0Å range:
probe atom residue distance (Å) B Occ
B:P193

b:10.7
occ:1.00
P2B B:NDP193 0.0 10.7 1.0
O3X B:NDP193 1.5 10.4 1.0
O2X B:NDP193 1.5 9.1 1.0
O1X B:NDP193 1.5 11.8 1.0
O2B B:NDP193 1.7 10.8 1.0
C2B B:NDP193 2.7 10.8 1.0
O B:HOH350 3.4 13.5 0.6
O3B B:NDP193 3.5 11.0 1.0
OG B:SER78 3.5 10.7 1.0
C3B B:NDP193 3.6 11.0 1.0
NH2 B:ARG56 3.7 18.3 1.0
NH1 B:ARG79 3.8 9.5 0.5
C1B B:NDP193 4.0 10.6 1.0
N B:ARG79 4.1 12.8 1.0
CA B:SER78 4.1 9.2 1.0
CB B:SER78 4.2 9.1 1.0
C4B B:NDP193 4.4 10.9 1.0
CZ B:ARG56 4.4 21.5 1.0
NE B:ARG56 4.4 20.7 1.0
CD B:ARG56 4.4 18.8 1.0
C B:SER78 4.7 10.3 1.0
CB B:ARG56 4.7 12.7 1.0
O4B B:NDP193 4.7 11.4 1.0
CZ B:ARG79 4.7 12.4 0.5

Reference:

M.Whitlow, A.J.Howard, D.Stewart, K.D.Hardman, L.F.Kuyper, D.P.Baccanari, M.E.Fling, R.L.Tansik. X-Ray Crystallographic Studies of Candida Albicans Dihydrofolate Reductase. High Resolution Structures of the Holoenzyme and An Inhibited Ternary Complex. J.Biol.Chem. V. 272 30289 1997.
ISSN: ISSN 0021-9258
PubMed: 9374515
DOI: 10.1074/JBC.272.48.30289
Page generated: Fri Sep 25 12:58:43 2020

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