Atomistry » Chlorine » PDB 4rj7-4rrz » 4rlp
Atomistry »
  Chlorine »
    PDB 4rj7-4rrz »
      4rlp »

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

Go back to Chlorine Binding Sites List in 4rlp
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: Sat Dec 12 11:11:42 2020

Last articles

Zn in 8WB0
Zn in 8WAX
Zn in 8WAU
Zn in 8WAZ
Zn in 8WAY
Zn in 8WAV
Zn in 8WAW
Zn in 8WAT
Zn in 8W7M
Zn in 8WD3
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy