Chlorine in PDB 6de4: Homo Sapiens Dihydrofolate Reductase Complexed with Beta-Nadph and 3'- [(2R)-4-(2,4-Diamino-6-Ethylphenyl)But-3-Yn-2-Yl]-5'-Methoxy-[1,1'- Biphenyl]-4-Carboxylic Acid

Enzymatic activity of Homo Sapiens Dihydrofolate Reductase Complexed with Beta-Nadph and 3'- [(2R)-4-(2,4-Diamino-6-Ethylphenyl)But-3-Yn-2-Yl]-5'-Methoxy-[1,1'- Biphenyl]-4-Carboxylic Acid

All present enzymatic activity of Homo Sapiens Dihydrofolate Reductase Complexed with Beta-Nadph and 3'- [(2R)-4-(2,4-Diamino-6-Ethylphenyl)But-3-Yn-2-Yl]-5'-Methoxy-[1,1'- Biphenyl]-4-Carboxylic Acid:
1.5.1.3;

Protein crystallography data

The structure of Homo Sapiens Dihydrofolate Reductase Complexed with Beta-Nadph and 3'- [(2R)-4-(2,4-Diamino-6-Ethylphenyl)But-3-Yn-2-Yl]-5'-Methoxy-[1,1'- Biphenyl]-4-Carboxylic Acid, PDB code: 6de4 was solved by B.Hajian, D.Wright, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 42.36 / 2.41
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 104.611, 104.660, 144.333, 90.00, 90.00, 90.00
R / Rfree (%) 18.1 / 22.1

Other elements in 6de4:

The structure of Homo Sapiens Dihydrofolate Reductase Complexed with Beta-Nadph and 3'- [(2R)-4-(2,4-Diamino-6-Ethylphenyl)But-3-Yn-2-Yl]-5'-Methoxy-[1,1'- Biphenyl]-4-Carboxylic Acid also contains other interesting chemical elements:

Calcium (Ca) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Homo Sapiens Dihydrofolate Reductase Complexed with Beta-Nadph and 3'- [(2R)-4-(2,4-Diamino-6-Ethylphenyl)But-3-Yn-2-Yl]-5'-Methoxy-[1,1'- Biphenyl]-4-Carboxylic Acid (pdb code 6de4). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Homo Sapiens Dihydrofolate Reductase Complexed with Beta-Nadph and 3'- [(2R)-4-(2,4-Diamino-6-Ethylphenyl)But-3-Yn-2-Yl]-5'-Methoxy-[1,1'- Biphenyl]-4-Carboxylic Acid, PDB code: 6de4:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 6de4

Go back to Chlorine Binding Sites List in 6de4
Chlorine binding site 1 out of 2 in the Homo Sapiens Dihydrofolate Reductase Complexed with Beta-Nadph and 3'- [(2R)-4-(2,4-Diamino-6-Ethylphenyl)But-3-Yn-2-Yl]-5'-Methoxy-[1,1'- Biphenyl]-4-Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Homo Sapiens Dihydrofolate Reductase Complexed with Beta-Nadph and 3'- [(2R)-4-(2,4-Diamino-6-Ethylphenyl)But-3-Yn-2-Yl]-5'-Methoxy-[1,1'- Biphenyl]-4-Carboxylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl203

b:53.4
occ:1.00
 O A:HOH337 2.1 98.6 1.0
NH2 A:ARG36 3.4 56.9 1.0
NH2 A:ARG32 3.6 41.4 1.0
NE A:ARG32 3.8 43.1 1.0
NE A:ARG36 3.8 64.6 1.0
CZ A:ARG36 4.1 51.0 1.0
CZ A:ARG32 4.2 46.3 1.0
CB A:ARG32 4.9 37.2 1.0
CD A:ARG32 5.0 45.6 1.0
CG A:ARG32 5.0 35.8 1.0

Chlorine binding site 2 out of 2 in 6de4

Go back to Chlorine Binding Sites List in 6de4
Chlorine binding site 2 out of 2 in the Homo Sapiens Dihydrofolate Reductase Complexed with Beta-Nadph and 3'- [(2R)-4-(2,4-Diamino-6-Ethylphenyl)But-3-Yn-2-Yl]-5'-Methoxy-[1,1'- Biphenyl]-4-Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Homo Sapiens Dihydrofolate Reductase Complexed with Beta-Nadph and 3'- [(2R)-4-(2,4-Diamino-6-Ethylphenyl)But-3-Yn-2-Yl]-5'-Methoxy-[1,1'- Biphenyl]-4-Carboxylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl205

b:53.1
occ:1.00
 CA B:PRO163 3.9 42.9 1.0
N B:GLY164 4.0 49.8 1.0
CB B:PRO163 4.5 44.1 1.0
C B:PRO163 4.5 50.7 1.0
N B:PRO163 4.8 42.4 1.0

Reference:

B.Hajian, E.Scocchera, C.Shoen, J.Krucinska, K.Viswanathan, N.G-Dayanandan, H.Erlandsen, A.Estrada, K.Mikusova, J.Kordulakova, M.Cynamon, D.Wright. Drugging the Folate Pathway in Mycobacterium Tuberculosis: the Role of Multi-Targeting Agents. Cell Chem Biol V. 26 781 2019.
ISSN: ESSN 2451-9456
PubMed: 30930162
DOI: 10.1016/J.CHEMBIOL.2019.02.013
Page generated: Sat Dec 12 12:52:50 2020

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