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Magnesium in PDB 5ylj: Crystal Structure of T2R-Ttl-Millepachine Complex

Protein crystallography data

The structure of Crystal Structure of T2R-Ttl-Millepachine Complex, PDB code: 5ylj was solved by J.H.Yang, L.J.Chen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 41.90 / 2.70
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 105.231, 157.367, 182.684, 90.00, 90.00, 90.00
R / Rfree (%) 21.6 / 25.5

Other elements in 5ylj:

The structure of Crystal Structure of T2R-Ttl-Millepachine Complex also contains other interesting chemical elements:

Calcium (Ca) 2 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of T2R-Ttl-Millepachine Complex (pdb code 5ylj). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the Crystal Structure of T2R-Ttl-Millepachine Complex, PDB code: 5ylj:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in 5ylj

Go back to Magnesium Binding Sites List in 5ylj
Magnesium binding site 1 out of 4 in the Crystal Structure of T2R-Ttl-Millepachine Complex


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of T2R-Ttl-Millepachine Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg502

b:34.2
occ:1.00
O A:HOH603 2.1 57.9 1.0
O2G A:GTP501 2.1 41.1 1.0
O A:HOH601 2.2 52.0 1.0
O1B A:GTP501 2.2 40.0 1.0
O A:HOH602 2.2 44.4 1.0
O B:HOH604 2.3 50.4 1.0
PG A:GTP501 3.3 42.2 1.0
PB A:GTP501 3.3 41.1 1.0
O3B A:GTP501 3.6 42.5 1.0
O1G A:GTP501 3.8 42.2 1.0
O3A A:GTP501 3.9 42.9 1.0
CB A:GLN11 4.3 49.8 1.0
OD1 A:ASP69 4.4 63.6 1.0
OD2 A:ASP69 4.4 64.7 1.0
NZ B:LYS252 4.4 55.4 1.0
OE2 A:GLU71 4.5 78.3 1.0
O1A A:GTP501 4.5 44.2 1.0
CB A:ASP98 4.5 62.1 1.0
O3G A:GTP501 4.6 41.0 1.0
N A:GLN11 4.6 50.0 1.0
OE1 A:GLN11 4.6 51.3 1.0
O2B A:GTP501 4.7 42.5 1.0
CD A:GLU71 4.7 77.5 1.0
PA A:GTP501 4.8 43.3 1.0
CG A:ASP98 4.8 64.3 1.0
CG A:ASP69 4.8 64.5 1.0
CB A:GLU71 5.0 70.2 1.0
OE1 A:GLU71 5.0 82.1 1.0

Magnesium binding site 2 out of 4 in 5ylj

Go back to Magnesium Binding Sites List in 5ylj
Magnesium binding site 2 out of 4 in the Crystal Structure of T2R-Ttl-Millepachine Complex


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of T2R-Ttl-Millepachine Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg502

b:43.5
occ:1.00
O B:HOH609 2.0 62.6 1.0
O C:HOH607 2.1 67.7 1.0
OE1 B:GLN11 2.2 60.7 1.0
O1A B:GDP501 2.3 36.8 1.0
O B:HOH611 2.4 43.1 1.0
O B:HOH608 2.6 55.5 1.0
O B:HOH610 3.2 38.4 1.0
CD B:GLN11 3.4 58.5 1.0
PA B:GDP501 3.7 36.0 1.0
O3A B:GDP501 4.0 36.5 1.0
OD2 B:ASP177 4.1 65.5 1.0
CB B:GLN11 4.2 50.5 1.0
OD1 B:ASN99 4.2 48.2 1.0
CG B:GLN11 4.4 55.9 1.0
NE2 B:GLN11 4.4 58.2 1.0
C5' B:GDP501 4.5 37.9 1.0
O1B B:GDP501 4.5 38.5 1.0
O5' B:GDP501 4.5 36.0 1.0
OE1 C:GLU254 4.7 67.4 1.0
CG B:ASP177 4.7 63.3 1.0
O2A B:GDP501 4.8 36.1 1.0
PB B:GDP501 5.0 37.1 1.0

Magnesium binding site 3 out of 4 in 5ylj

Go back to Magnesium Binding Sites List in 5ylj
Magnesium binding site 3 out of 4 in the Crystal Structure of T2R-Ttl-Millepachine Complex


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Crystal Structure of T2R-Ttl-Millepachine Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Mg502

b:40.7
occ:1.00
O1B C:GTP501 2.0 39.5 1.0
O C:HOH602 2.0 38.9 1.0
O C:HOH606 2.1 61.8 1.0
O C:HOH605 2.1 56.4 1.0
O1G C:GTP501 2.1 36.3 1.0
O C:HOH603 2.2 33.6 1.0
PB C:GTP501 3.2 39.7 1.0
PG C:GTP501 3.3 36.6 1.0
O3B C:GTP501 3.6 37.5 1.0
O3A C:GTP501 3.8 40.2 1.0
O2G C:GTP501 3.8 36.2 1.0
OE1 C:GLU71 4.1 61.4 1.0
CB C:GLN11 4.2 38.9 1.0
OD1 C:ASP69 4.3 45.9 1.0
OD2 C:ASP69 4.3 44.9 1.0
O1A C:GTP501 4.4 40.5 1.0
N C:GLN11 4.5 37.9 1.0
O2B C:GTP501 4.5 39.2 1.0
NZ D:LYS252 4.6 57.5 1.0
O3G C:GTP501 4.6 35.9 1.0
PA C:GTP501 4.6 39.9 1.0
CB C:ASP98 4.6 55.6 1.0
ND2 D:ASN247 4.6 0.1 1.0
NE2 C:GLN11 4.6 42.2 1.0
CG C:ASP69 4.7 45.9 1.0
OD2 C:ASP98 4.8 59.0 1.0
CB C:GLU71 4.9 56.4 1.0
OD1 D:ASN247 4.9 0.2 1.0
CG C:ASP98 5.0 57.9 1.0
CA C:GLN11 5.0 38.3 1.0

Magnesium binding site 4 out of 4 in 5ylj

Go back to Magnesium Binding Sites List in 5ylj
Magnesium binding site 4 out of 4 in the Crystal Structure of T2R-Ttl-Millepachine Complex


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Crystal Structure of T2R-Ttl-Millepachine Complex within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Mg502

b:83.9
occ:1.00
O D:HOH602 1.9 70.8 1.0
O1G D:GTP501 2.3 86.2 1.0
O D:HOH605 2.4 78.8 1.0
O D:HOH603 2.5 68.9 1.0
O1B D:GTP501 3.1 81.6 1.0
PG D:GTP501 3.5 90.8 1.0
CB D:GLN11 3.6 89.8 1.0
O3G D:GTP501 3.8 88.1 1.0
PB D:GTP501 4.1 87.0 1.0
O3A D:GTP501 4.2 84.2 1.0
O3B D:GTP501 4.3 87.7 1.0
N D:GLN11 4.3 81.9 1.0
CG D:GLN11 4.3 93.5 1.0
CD D:GLN11 4.3 95.1 1.0
CB D:GLU69 4.4 99.8 1.0
OD2 D:ASP67 4.5 86.9 1.0
CA D:GLN11 4.5 85.5 1.0
NE2 D:GLN11 4.5 94.9 1.0
OE1 D:GLU69 4.5 0.4 1.0
O1A D:GTP501 4.6 84.8 1.0
O D:HOH601 4.6 49.6 1.0
CG D:GLU69 4.7 0.8 1.0
OD1 D:ASP67 4.7 82.8 1.0
OE1 D:GLN11 4.8 95.6 1.0
O2G D:GTP501 4.8 88.2 1.0
PA D:GTP501 4.9 81.3 1.0

Reference:

J.H.Yang, W.Yan, Y.M.Yu, Y.X.Wang, T.Yang, L.L.Xue, X.Yuan, C.F.Long, Z.W.Liu, X.X.Chen, M.S.Hu, L.Zheng, Q.Qiu, H.Y.Pei, D.Li, F.Wang, P.Bai, J.L.Wen, H.Y.Ye, L.J.Chen. The Compound Millepachine and Its Derivatives Inhibit Tubulin Polymerization By Irreversibly Binding to the Colchicine-Binding Site in Beta-Tubulin. J. Biol. Chem. V. 293 9461 2018.
ISSN: ESSN 1083-351X
PubMed: 29691282
DOI: 10.1074/JBC.RA117.001658
Page generated: Mon Sep 30 11:21:19 2024

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