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Potassium in PDB 2w3b: Human Dihydrofolate Reductase Complexed with Nadph and A Lipophilic Antifolate Selective For Mycobacterium Avium Dhfr, 6-((2,5- Diethoxyphenyl)Aminomethyl)-2,4-Diamino-5-Methylpyrido(2,3-D) Pyrimidine (Sri-8686)

Enzymatic activity of Human Dihydrofolate Reductase Complexed with Nadph and A Lipophilic Antifolate Selective For Mycobacterium Avium Dhfr, 6-((2,5- Diethoxyphenyl)Aminomethyl)-2,4-Diamino-5-Methylpyrido(2,3-D) Pyrimidine (Sri-8686)

All present enzymatic activity of Human Dihydrofolate Reductase Complexed with Nadph and A Lipophilic Antifolate Selective For Mycobacterium Avium Dhfr, 6-((2,5- Diethoxyphenyl)Aminomethyl)-2,4-Diamino-5-Methylpyrido(2,3-D) Pyrimidine (Sri-8686):
1.5.1.3;

Protein crystallography data

The structure of Human Dihydrofolate Reductase Complexed with Nadph and A Lipophilic Antifolate Selective For Mycobacterium Avium Dhfr, 6-((2,5- Diethoxyphenyl)Aminomethyl)-2,4-Diamino-5-Methylpyrido(2,3-D) Pyrimidine (Sri-8686), PDB code: 2w3b was solved by A.K.W.Leung, R.C.Reynolds, D.W.Borhani, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 14.95 / 1.27
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 87.725, 94.387, 95.439, 90.00, 90.00, 90.00
R / Rfree (%) 17.1 / 20.3

Potassium Binding Sites:

The binding sites of Potassium atom in the Human Dihydrofolate Reductase Complexed with Nadph and A Lipophilic Antifolate Selective For Mycobacterium Avium Dhfr, 6-((2,5- Diethoxyphenyl)Aminomethyl)-2,4-Diamino-5-Methylpyrido(2,3-D) Pyrimidine (Sri-8686) (pdb code 2w3b). This binding sites where shown within 5.0 Angstroms radius around Potassium atom.
In total 2 binding sites of Potassium where determined in the Human Dihydrofolate Reductase Complexed with Nadph and A Lipophilic Antifolate Selective For Mycobacterium Avium Dhfr, 6-((2,5- Diethoxyphenyl)Aminomethyl)-2,4-Diamino-5-Methylpyrido(2,3-D) Pyrimidine (Sri-8686), PDB code: 2w3b:
Jump to Potassium binding site number: 1; 2;

Potassium binding site 1 out of 2 in 2w3b

Go back to Potassium Binding Sites List in 2w3b
Potassium binding site 1 out of 2 in the Human Dihydrofolate Reductase Complexed with Nadph and A Lipophilic Antifolate Selective For Mycobacterium Avium Dhfr, 6-((2,5- Diethoxyphenyl)Aminomethyl)-2,4-Diamino-5-Methylpyrido(2,3-D) Pyrimidine (Sri-8686)


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 1 of Human Dihydrofolate Reductase Complexed with Nadph and A Lipophilic Antifolate Selective For Mycobacterium Avium Dhfr, 6-((2,5- Diethoxyphenyl)Aminomethyl)-2,4-Diamino-5-Methylpyrido(2,3-D) Pyrimidine (Sri-8686) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:K501

b:23.1
occ:1.00
 O A:LYS46 2.7 16.2 1.0
O A:VAL43 2.7 13.7 1.0
O A:SER41 2.8 16.9 1.0
O A:HOH2111 2.9 25.9 1.0
OG A:SER41 3.2 17.7 1.0
CB A:SER41 3.6 15.7 1.0
C A:SER41 3.6 15.5 1.0
C A:VAL43 3.6 13.1 1.0
O A:HOH2112 3.7 34.8 1.0
C A:LYS46 3.8 15.7 1.0
N A:VAL43 3.9 14.0 1.0
O A:HOH2109 4.0 30.1 1.0
CA A:SER41 4.2 15.8 1.0
N A:LYS46 4.3 15.0 1.0
CA A:VAL43 4.3 14.1 1.0
N A:GLU44 4.4 12.8 1.0
N A:SER42 4.4 15.6 1.0
C A:SER42 4.4 14.6 1.0
CA A:GLU44 4.5 13.3 1.0
CA A:LYS46 4.6 15.6 1.0
CA A:SER42 4.7 15.5 1.0
O A:HOH2093 4.8 29.4 1.0
N A:GLY45 4.8 13.7 1.0
N A:GLN47 4.8 15.2 1.0
N A:SER41 4.9 15.7 1.0
C A:GLU44 4.9 12.8 1.0
CA A:GLN47 4.9 15.8 1.0
CB A:VAL43 5.0 15.1 1.0

Potassium binding site 2 out of 2 in 2w3b

Go back to Potassium Binding Sites List in 2w3b
Potassium binding site 2 out of 2 in the Human Dihydrofolate Reductase Complexed with Nadph and A Lipophilic Antifolate Selective For Mycobacterium Avium Dhfr, 6-((2,5- Diethoxyphenyl)Aminomethyl)-2,4-Diamino-5-Methylpyrido(2,3-D) Pyrimidine (Sri-8686)


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 2 of Human Dihydrofolate Reductase Complexed with Nadph and A Lipophilic Antifolate Selective For Mycobacterium Avium Dhfr, 6-((2,5- Diethoxyphenyl)Aminomethyl)-2,4-Diamino-5-Methylpyrido(2,3-D) Pyrimidine (Sri-8686) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:K501

b:47.3
occ:1.00
 O B:LYS46 2.6 24.2 1.0
O B:HOH2089 2.8 44.1 1.0
O B:VAL43 2.8 26.3 1.0
O B:HOH2078 2.9 54.0 1.0
OG B:SER41 3.1 26.9 1.0
CB B:SER41 3.5 24.7 1.0
C B:LYS46 3.8 23.1 1.0
C B:VAL43 3.9 26.8 1.0
O B:SER41 4.0 27.6 1.0
N B:LYS46 4.1 24.8 1.0
O B:HOH2077 4.2 27.1 1.0
CA B:GLU44 4.3 27.9 1.0
N B:GLY45 4.4 27.4 1.0
C B:SER41 4.4 25.4 1.0
CA B:LYS46 4.5 24.3 1.0
N B:GLU44 4.5 28.0 1.0
CA B:SER41 4.5 23.4 1.0
C B:GLU44 4.7 27.9 1.0
N B:VAL43 4.7 26.0 1.0
N B:GLN47 4.8 21.4 1.0
CA B:VAL43 4.9 25.9 1.0
CA B:GLN47 5.0 20.0 1.0
N B:SER41 5.0 21.3 1.0

Reference:

A.K.W.Leung, L.J.Ross, S.Zywno-Van Ginkel, R.C.Reynolds, L.E.Seitz, V.Pathak, W.W.Barrow, E.L.White, W.J.Suling, J.R.Piper, D.W.Borhani. Structural Basis For Selective Inhibition of Mycobacterium Avium Dihydrofolate Reductase By A Lipophilic Antifolate To Be Published.
Page generated: Mon Aug 12 07:28:43 2024

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