Atomistry » Calcium » PDB 6d7o-6dic » 6de4
Atomistry »
  Calcium »
    PDB 6d7o-6dic »
      6de4 »

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: Mon Jul 15 17:54:32 2024

Last articles

Zn in 9JYW
Zn in 9IR4
Zn in 9IR3
Zn in 9GMX
Zn in 9GMW
Zn in 9JEJ
Zn in 9ERF
Zn in 9ERE
Zn in 9EGV
Zn in 9EGW
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy