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Chlorine in PDB 4rlo: Human P70S6K1 with Ruthenium-Based Inhibitor EM5

Enzymatic activity of Human P70S6K1 with Ruthenium-Based Inhibitor EM5

All present enzymatic activity of Human P70S6K1 with Ruthenium-Based Inhibitor EM5:
2.7.11.1;

Protein crystallography data

The structure of Human P70S6K1 with Ruthenium-Based Inhibitor EM5, PDB code: 4rlo was solved by J.F.Domsic, J.Barber-Rotenberg, J.Salami, J.Qin, R.Marmorstein, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.03 / 2.53
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 78.515, 62.882, 86.718, 90.00, 94.02, 90.00
R / Rfree (%) 19.2 / 22.2

Other elements in 4rlo:

The structure of Human P70S6K1 with Ruthenium-Based Inhibitor EM5 also contains other interesting chemical elements:

Fluorine (F) 1 atom
Ruthenium (Ru) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Human P70S6K1 with Ruthenium-Based Inhibitor EM5 (pdb code 4rlo). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Human P70S6K1 with Ruthenium-Based Inhibitor EM5, PDB code: 4rlo:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 4rlo

Go back to Chlorine Binding Sites List in 4rlo
Chlorine binding site 1 out of 6 in the Human P70S6K1 with Ruthenium-Based Inhibitor EM5


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human P70S6K1 with Ruthenium-Based Inhibitor EM5 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:51.6
occ:1.00
 HB2 A:ASN271 2.8 41.4 1.0
HE A:ARG272 2.9 26.3 1.0
H A:ARG272 2.9 33.1 1.0
HG3 A:ARG272 3.4 34.5 1.0
HB3 A:ASN271 3.4 41.4 1.0
HA A:ASN271 3.4 34.2 1.0
HH21 A:ARG272 3.4 35.3 1.0
CB A:ASN271 3.4 34.5 1.0
NE A:ARG272 3.5 21.9 1.0
N A:ARG272 3.7 27.6 1.0
CA A:ASN271 3.9 28.5 1.0
NH2 A:ARG272 4.0 29.4 1.0
HB2 A:ARG272 4.1 31.3 1.0
CZ A:ARG272 4.1 31.2 1.0
CG A:ARG272 4.1 28.8 1.0
CD A:ARG272 4.3 25.5 1.0
C A:ASN271 4.4 28.9 1.0
CB A:ARG272 4.5 26.1 1.0
HD3 A:ARG272 4.6 30.6 1.0
HH22 A:ARG272 4.7 35.3 1.0
HE A:ARG267 4.7 70.4 1.0
CA A:ARG272 4.8 27.9 1.0
CG A:ASN271 4.8 39.7 1.0
HD21 A:ASN271 4.9 52.9 1.0
HG2 A:ARG272 4.9 34.5 1.0

Chlorine binding site 2 out of 6 in 4rlo

Go back to Chlorine Binding Sites List in 4rlo
Chlorine binding site 2 out of 6 in the Human P70S6K1 with Ruthenium-Based Inhibitor EM5


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Human P70S6K1 with Ruthenium-Based Inhibitor EM5 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:62.5
occ:1.00
 HE A:ARG353 2.5 57.0 1.0
HH11 A:ARG353 2.8 57.4 1.0
HE2 A:HIS354 2.8 61.7 1.0
HE1 A:HIS354 3.3 67.1 1.0
NE A:ARG353 3.4 47.5 1.0
NE2 A:HIS354 3.4 51.4 1.0
NH1 A:ARG353 3.6 47.9 1.0
CE1 A:HIS354 3.7 55.9 1.0
CZ A:ARG353 3.9 45.1 1.0
HH12 A:ARG353 4.3 57.4 1.0
HD2 A:ARG353 4.3 50.2 1.0
CD A:ARG353 4.5 41.8 1.0
CD2 A:HIS354 4.7 49.9 1.0
ND1 A:HIS354 4.9 49.9 1.0
HG3 A:ARG353 4.9 46.3 1.0

Chlorine binding site 3 out of 6 in 4rlo

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Chlorine binding site 3 out of 6 in the Human P70S6K1 with Ruthenium-Based Inhibitor EM5


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Human P70S6K1 with Ruthenium-Based Inhibitor EM5 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl405

b:65.3
occ:1.00
 HD2 A:ARG321 2.0 70.8 1.0
HD3 A:ARG321 2.7 70.8 1.0
CD A:ARG321 2.7 59.0 1.0
HB2 A:ARG321 2.9 43.5 1.0
O A:LEU316 3.0 37.1 1.0
HB2 A:LEU316 3.0 38.3 1.0
HE22 A:GLN318 3.1 75.5 1.0
CB A:ARG321 3.5 36.3 1.0
HB3 A:ARG321 3.6 43.5 1.0
NE2 A:GLN318 3.6 62.9 1.0
H A:LEU316 3.7 49.2 1.0
CG A:ARG321 3.7 47.2 1.0
HE21 A:GLN318 3.7 75.5 1.0
NE A:ARG321 3.8 61.6 1.0
O A:PRO314 3.8 34.1 1.0
HA A:PRO314 3.9 43.8 1.0
C A:LEU316 3.9 36.5 1.0
O A:THR317 3.9 39.5 1.0
HE A:ARG321 3.9 74.0 1.0
CB A:LEU316 3.9 31.9 1.0
HA A:GLN318 4.1 51.1 1.0
O A:PRO313 4.2 36.4 1.0
N A:LEU316 4.2 41.0 1.0
HG3 A:ARG321 4.2 56.6 1.0
CA A:LEU316 4.2 38.0 1.0
C A:PRO314 4.3 31.2 1.0
HB3 A:LEU316 4.4 38.3 1.0
HG2 A:ARG321 4.4 56.6 1.0
CD A:GLN318 4.5 75.5 1.0
HD11 A:LEU316 4.5 40.7 1.0
C A:THR317 4.5 36.9 1.0
CA A:PRO314 4.6 36.5 1.0
HH21 A:ARG321 4.7 73.3 1.0
CZ A:ARG321 4.8 69.7 1.0
OE1 A:GLN318 4.8 73.5 1.0
HG A:LEU316 4.9 44.7 1.0
CA A:ARG321 4.9 36.3 1.0
N A:THR317 4.9 30.3 1.0
H A:ARG321 5.0 36.5 1.0
CG A:LEU316 5.0 37.2 1.0
CA A:GLN318 5.0 42.5 1.0

Chlorine binding site 4 out of 6 in 4rlo

Go back to Chlorine Binding Sites List in 4rlo
Chlorine binding site 4 out of 6 in the Human P70S6K1 with Ruthenium-Based Inhibitor EM5


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Human P70S6K1 with Ruthenium-Based Inhibitor EM5 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl404

b:61.9
occ:1.00
 HE B:ARG353 2.6 60.8 1.0
HE2 B:HIS354 2.7 59.6 1.0
HH21 B:ARG353 3.0 63.0 1.0
NE2 B:HIS354 3.4 49.6 1.0
NE B:ARG353 3.4 50.7 1.0
HE1 B:HIS354 3.5 58.5 1.0
NH2 B:ARG353 3.7 52.5 1.0
CE1 B:HIS354 3.8 48.8 1.0
CZ B:ARG353 4.0 55.6 1.0
HD2 B:ARG353 4.3 46.0 1.0
HH22 B:ARG353 4.4 63.0 1.0
CD B:ARG353 4.5 38.4 1.0
CD2 B:HIS354 4.7 38.7 1.0
HG3 B:ARG353 4.8 45.9 1.0

Chlorine binding site 5 out of 6 in 4rlo

Go back to Chlorine Binding Sites List in 4rlo
Chlorine binding site 5 out of 6 in the Human P70S6K1 with Ruthenium-Based Inhibitor EM5


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Human P70S6K1 with Ruthenium-Based Inhibitor EM5 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl405

b:57.4
occ:1.00
 HB2 B:ASN271 2.7 39.1 1.0
H B:ARG272 2.8 34.1 1.0
HE B:ARG272 2.9 24.2 1.0
HG3 B:ARG272 3.1 33.7 1.0
NE B:ARG272 3.4 20.2 1.0
HH21 B:ARG272 3.4 32.9 1.0
CB B:ASN271 3.5 32.6 1.0
HB3 B:ASN271 3.7 39.1 1.0
N B:ARG272 3.7 28.4 1.0
HB2 B:ARG272 3.7 30.2 1.0
HA B:ASN271 3.8 35.1 1.0
O B:HOH525 3.9 26.8 1.0
NH2 B:ARG272 3.9 27.4 1.0
CG B:ARG272 3.9 28.1 1.0
CZ B:ARG272 3.9 26.6 1.0
CA B:ASN271 4.1 29.3 1.0
CD B:ARG272 4.2 23.2 1.0
CB B:ARG272 4.2 25.1 1.0
HH11 B:ARG267 4.2 88.3 1.0
C B:ASN271 4.4 25.5 1.0
NH1 B:ARG267 4.5 73.6 1.0
HD3 B:ARG272 4.5 27.8 1.0
HH22 B:ARG272 4.5 32.9 1.0
CA B:ARG272 4.6 30.5 1.0
CG B:ASN271 4.7 38.1 1.0
HG2 B:ARG272 4.7 33.7 1.0
HD21 B:ASN271 4.7 51.9 1.0
HE B:ARG267 4.7 89.2 1.0
CZ B:ARG267 4.7 84.1 1.0
HH12 B:ARG267 4.8 88.3 1.0
NE B:ARG267 4.8 74.4 1.0
H B:ALA273 5.0 35.1 1.0
HD2 B:ARG272 5.0 27.8 1.0
NH1 B:ARG272 5.0 29.5 1.0

Chlorine binding site 6 out of 6 in 4rlo

Go back to Chlorine Binding Sites List in 4rlo
Chlorine binding site 6 out of 6 in the Human P70S6K1 with Ruthenium-Based Inhibitor EM5


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Human P70S6K1 with Ruthenium-Based Inhibitor EM5 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl406

b:60.9
occ:1.00
 HE B:ARG109 1.9 40.9 1.0
NE B:ARG109 2.8 34.0 1.0
O B:HOH538 2.8 33.5 1.0
O B:GLY117 2.9 34.2 1.0
HH21 B:ARG109 3.1 34.2 1.0
HD11 B:ILE119 3.2 30.1 1.0
HG3 B:ARG109 3.4 35.8 1.0
HD3 B:ARG109 3.5 32.2 1.0
HA2 B:GLY117 3.5 40.6 1.0
CD B:ARG109 3.6 26.9 1.0
CZ B:ARG109 3.6 35.5 1.0
NH2 B:ARG109 3.7 28.5 1.0
C B:GLY117 3.8 32.1 1.0
CG B:ARG109 4.0 29.8 1.0
CA B:GLY117 4.0 33.9 1.0
CD1 B:ILE119 4.0 25.1 1.0
HD13 B:ILE119 4.0 30.1 1.0
HA3 B:GLY117 4.1 40.6 1.0
HD2 B:ARG109 4.5 32.2 1.0
HH22 B:ARG109 4.5 34.2 1.0
HG2 B:ARG109 4.5 35.8 1.0
HG12 B:ILE119 4.6 29.2 1.0
HD12 B:ILE119 4.7 30.1 1.0
HB2 B:ARG109 4.8 35.7 1.0
CG1 B:ILE119 4.9 24.4 1.0
NH1 B:ARG109 4.9 30.1 1.0

Reference:

J.Qin, R.Rajaratnam, L.Feng, J.Salami, J.S.Barber-Rotenberg, J.Domsic, P.Reyes-Uribe, H.Liu, W.Dang, S.L.Berger, J.Villanueva, E.Meggers, R.Marmorstein. Development of Organometallic S6K1 Inhibitors. J.Med.Chem. V. 58 305 2015.
ISSN: ISSN 0022-2623
PubMed: 25356520
DOI: 10.1021/JM5011868
Page generated: Fri Jul 26 01:20:08 2024

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