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Chlorine in PDB 4rlp: Human P70S6K1 with Ruthenium-Based Inhibitor FL772

Enzymatic activity of Human P70S6K1 with Ruthenium-Based Inhibitor FL772

All present enzymatic activity of Human P70S6K1 with Ruthenium-Based Inhibitor FL772:
2.7.11.1;

Protein crystallography data

The structure of Human P70S6K1 with Ruthenium-Based Inhibitor FL772, PDB code: 4rlp 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) 29.91 / 2.79
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 62.130, 126.371, 110.571, 90.00, 90.00, 90.00
R / Rfree (%) 20.6 / 23

Other elements in 4rlp:

The structure of Human P70S6K1 with Ruthenium-Based Inhibitor FL772 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 FL772 (pdb code 4rlp). 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 FL772, PDB code: 4rlp:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in 4rlp

Go back to Chlorine Binding Sites List in 4rlp
Chlorine binding site 1 out of 6 in the Human P70S6K1 with Ruthenium-Based Inhibitor FL772


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 FL772 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl402

b:43.2
occ:1.00
 HB2 A:ASN271 2.8 60.0 1.0
HG3 A:ARG272 3.1 45.3 1.0
H A:ARG272 3.2 49.6 1.0
HE A:ARG272 3.4 32.8 1.0
CB A:ASN271 3.7 50.0 1.0
NE A:ARG272 3.7 27.4 1.0
HB3 A:ASN271 3.9 60.0 1.0
HH21 A:ARG272 3.9 49.3 1.0
HA A:ASN271 3.9 54.0 1.0
CG A:ARG272 4.0 37.8 1.0
N A:ARG272 4.1 41.3 1.0
HD21 A:ASN271 4.2 68.5 1.0
CZ A:ARG272 4.2 35.5 1.0
NH2 A:ARG272 4.2 41.0 1.0
HB2 A:ARG272 4.3 41.8 1.0
CA A:ASN271 4.3 45.0 1.0
CD A:ARG272 4.4 27.1 1.0
HD3 A:ARG272 4.6 32.6 1.0
CB A:ARG272 4.7 34.8 1.0
HG2 A:ARG272 4.7 45.3 1.0
C A:ASN271 4.8 38.9 1.0
CG A:ASN271 4.8 56.3 1.0
ND2 A:ASN271 4.8 57.1 1.0
HH22 A:ARG272 4.8 49.3 1.0

Chlorine binding site 2 out of 6 in 4rlp

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Chlorine binding site 2 out of 6 in the Human P70S6K1 with Ruthenium-Based Inhibitor FL772


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 FL772 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl403

b:66.8
occ:1.00
 HB2 A:ASP193 3.1 60.0 1.0
H A:ASP193 3.2 57.2 1.0
HB3 A:MET191 3.4 67.3 1.0
OD2 A:ASP193 3.5 80.2 1.0
CG A:ASP193 3.8 76.9 1.0
CB A:ASP193 3.9 50.0 1.0
HB3 A:GLU192 3.9 64.1 1.0
H A:GLU192 4.0 58.4 1.0
N A:ASP193 4.0 47.6 1.0
CB A:MET191 4.3 56.1 1.0
N A:GLU192 4.5 48.7 1.0
OD1 A:ASP193 4.5 59.3 1.0
HB2 A:MET191 4.6 67.3 1.0
CA A:ASP193 4.6 51.9 1.0
HB3 A:ASP193 4.6 60.0 1.0
HG3 A:MET191 4.6 81.7 1.0
CB A:GLU192 4.8 53.4 1.0
CG A:MET191 4.9 68.1 1.0

Chlorine binding site 3 out of 6 in 4rlp

Go back to Chlorine Binding Sites List in 4rlp
Chlorine binding site 3 out of 6 in the Human P70S6K1 with Ruthenium-Based Inhibitor FL772


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 FL772 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl404

b:68.0
occ:1.00
 HH12 A:ARG363 2.3 62.8 1.0
HZ1 A:LYS233 2.6 51.4 1.0
NH1 A:ARG363 3.1 52.3 1.0
HH22 A:ARG363 3.1 65.9 1.0
HD21 A:ASN227 3.3 76.7 1.0
NZ A:LYS233 3.4 42.8 1.0
HE3 A:LYS233 3.6 37.2 1.0
HH11 A:ARG363 3.7 62.8 1.0
HZ2 A:LYS233 3.8 51.4 1.0
NH2 A:ARG363 3.8 54.9 1.0
CE A:LYS233 3.9 31.0 1.0
HE2 A:LYS233 3.9 37.2 1.0
CZ A:ARG363 3.9 47.9 1.0
OE1 A:GLU173 4.0 53.5 1.0
HZ3 A:LYS233 4.0 51.4 1.0
HE2 A:HIS228 4.1 94.7 1.0
ND2 A:ASN227 4.2 63.9 1.0
OE2 A:GLU173 4.3 50.3 1.0
OD2 A:ASP157 4.4 61.0 1.0
HD22 A:ASN227 4.5 76.7 1.0
HB2 A:ASN227 4.6 49.2 1.0
CD A:GLU173 4.6 50.8 1.0
HH21 A:ARG363 4.6 65.9 1.0
HE22 A:GLN229 4.7 85.5 1.0
HD2 A:HIS228 4.7 96.2 1.0
NE2 A:HIS228 4.8 78.9 1.0
HB3 A:ASN227 4.9 49.2 1.0
OE1 A:GLN229 5.0 71.8 1.0

Chlorine binding site 4 out of 6 in 4rlp

Go back to Chlorine Binding Sites List in 4rlp
Chlorine binding site 4 out of 6 in the Human P70S6K1 with Ruthenium-Based Inhibitor FL772


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 FL772 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl405

b:90.5
occ:1.00
 HZ1 A:LYS325 1.4 0.5 1.0
NZ A:LYS325 2.1 92.9 1.0
HZ3 A:LYS325 2.2 0.5 1.0
HZ2 A:LYS325 2.5 0.5 1.0
HH11 A:ARG321 3.0 0.5 1.0
CE A:LYS325 3.3 98.4 1.0
HE2 A:LYS325 3.4 0.1 1.0
HE A:ARG321 3.5 95.5 1.0
HE3 A:LYS325 3.6 0.1 1.0
NH1 A:ARG321 3.8 83.8 1.0
NE A:ARG321 4.3 79.5 1.0
O A:HOH526 4.4 48.3 1.0
HH12 A:ARG321 4.4 0.5 1.0
HD12 A:LEU312 4.5 82.8 1.0
CZ A:ARG321 4.6 92.4 1.0
CD A:LYS325 4.6 76.3 1.0
HD2 A:LYS325 4.7 91.6 1.0
HD3 A:LYS325 4.8 91.6 1.0
HB3 A:ARG321 4.9 56.3 1.0

Chlorine binding site 5 out of 6 in 4rlp

Go back to Chlorine Binding Sites List in 4rlp
Chlorine binding site 5 out of 6 in the Human P70S6K1 with Ruthenium-Based Inhibitor FL772


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 FL772 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl406

b:52.1
occ:1.00
 HZ3 A:LYS212 2.0 64.1 1.0
HE22 A:GLN211 2.6 71.1 1.0
NZ A:LYS212 2.8 53.4 1.0
HZ1 A:LYS212 2.9 64.1 1.0
HZ2 A:LYS212 3.2 64.1 1.0
NE2 A:GLN211 3.5 59.2 1.0
HE21 A:GLN211 3.9 71.1 1.0
CE A:LYS212 3.9 69.0 1.0
HD3 A:LYS212 3.9 74.2 1.0
HE2 A:LYS212 4.0 82.8 1.0
CD A:GLN211 4.4 53.0 1.0
OE1 A:GLN211 4.4 57.2 1.0
CD A:LYS212 4.5 61.9 1.0
HE3 A:LYS212 4.7 82.8 1.0

Chlorine binding site 6 out of 6 in 4rlp

Go back to Chlorine Binding Sites List in 4rlp
Chlorine binding site 6 out of 6 in the Human P70S6K1 with Ruthenium-Based Inhibitor FL772


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 FL772 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl407

b:45.7
occ:0.50
 HE A:ARG330 2.5 78.5 1.0
HH21 A:ARG330 3.1 67.5 1.0
NE A:ARG330 3.2 65.5 1.0
HB2 A:ASN331 3.3 43.5 1.0
HG3 A:ARG330 3.5 68.9 1.0
NH2 A:ARG330 3.7 56.2 1.0
CZ A:ARG330 3.9 64.9 1.0
O A:HOH524 3.9 26.3 1.0
CD A:ARG330 4.1 60.5 1.0
HD2 A:ARG330 4.2 72.7 1.0
CB A:ASN331 4.2 36.3 1.0
CG A:ARG330 4.3 57.4 1.0
HH22 A:ARG330 4.4 67.5 1.0
H A:ASN331 4.5 51.9 1.0
HB3 A:ASN331 4.6 43.5 1.0
N A:ASN331 4.7 43.2 1.0
HG2 A:ARG330 4.8 68.9 1.0
CA A:ASN331 4.9 46.6 1.0
CG A:ASN331 5.0 48.4 1.0
HA A:ASN331 5.0 55.9 1.0
HD3 A:ARG330 5.0 72.7 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 01:20:07 2024

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