Calcium 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:

Chlorine (Cl) 2 atoms

Calcium Binding Sites:

The binding sites of Calcium 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 Calcium atom.
In total 2 binding sites of Calcium 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 Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in 6de4

Go back to Calcium Binding Sites List in 6de4
Calcium 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 Calcium with other atoms in the Ca 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
B:Ca203

b:54.6
occ:1.00
NH1 B:ARG91 2.2 50.1 0.5
NH1 B:ARG77 2.3 81.2 1.0
CZ B:ARG91 3.3 39.7 0.5
CZ B:ARG77 3.6 67.8 1.0
NH2 B:ARG91 3.7 42.4 0.5
NH1 B:ARG91 4.2 40.2 0.5
NH2 B:ARG77 4.2 65.6 1.0
CD B:ARG91 4.3 40.2 0.5
NE B:ARG91 4.5 45.3 0.5
NE B:ARG77 4.6 53.2 1.0
CB B:ARG91 4.8 51.3 0.5
CD B:ARG77 4.8 41.9 1.0
CB B:ARG91 4.9 51.1 0.5
CD B:ARG91 4.9 44.0 0.5

Calcium binding site 2 out of 2 in 6de4

Go back to Calcium Binding Sites List in 6de4
Calcium 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 Calcium with other atoms in the Ca 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:Ca204

b:90.8
occ:1.00
N B:GLY85 3.4 51.7 1.0
CE A:LYS157 4.0 87.6 1.0
CG B:GLN84 4.2 82.5 1.0
CA B:GLY85 4.2 49.2 1.0
CA B:GLN84 4.2 57.5 1.0
C B:GLN84 4.3 63.0 1.0
NZ A:LYS157 4.5 74.3 1.0
CB B:GLN84 4.8 64.6 1.0
C B:GLY85 4.9 62.3 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 06:03:17 2020

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