Atomistry » Chlorine » PDB 5c2e-5caj » 5c37
Atomistry »
  Chlorine »
    PDB 5c2e-5caj »
      5c37 »

Chlorine in PDB 5c37: Structure of the Beta-Ketoacyl Reductase Domain of Human Fatty Acid Synthase Bound to A Spiro-Imidazolone Inhibitor

Enzymatic activity of Structure of the Beta-Ketoacyl Reductase Domain of Human Fatty Acid Synthase Bound to A Spiro-Imidazolone Inhibitor

All present enzymatic activity of Structure of the Beta-Ketoacyl Reductase Domain of Human Fatty Acid Synthase Bound to A Spiro-Imidazolone Inhibitor:
1.1.1.100; 1.3.1.39; 2.3.1.38; 2.3.1.39; 2.3.1.41; 2.3.1.85; 4.2.1.59;

Protein crystallography data

The structure of Structure of the Beta-Ketoacyl Reductase Domain of Human Fatty Acid Synthase Bound to A Spiro-Imidazolone Inhibitor, PDB code: 5c37 was solved by C.Schubert, C.M.Milligan, K.Vo, B.Grasberger, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.00 / 2.30
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 94.080, 80.520, 96.530, 90.00, 116.90, 90.00
R / Rfree (%) 21 / 25.1

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Structure of the Beta-Ketoacyl Reductase Domain of Human Fatty Acid Synthase Bound to A Spiro-Imidazolone Inhibitor (pdb code 5c37). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Structure of the Beta-Ketoacyl Reductase Domain of Human Fatty Acid Synthase Bound to A Spiro-Imidazolone Inhibitor, PDB code: 5c37:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 5c37

Go back to Chlorine Binding Sites List in 5c37
Chlorine binding site 1 out of 3 in the Structure of the Beta-Ketoacyl Reductase Domain of Human Fatty Acid Synthase Bound to A Spiro-Imidazolone Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of the Beta-Ketoacyl Reductase Domain of Human Fatty Acid Synthase Bound to A Spiro-Imidazolone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl2203

b:69.7
occ:1.00
HH12 A:ARG1470 2.6 59.7 1.0
HH22 A:ARG1470 2.6 62.1 1.0
HH12 A:ARG1461 2.7 51.3 1.0
O A:HOH2339 2.7 47.7 1.0
HH22 A:ARG1461 2.7 48.6 1.0
NH1 A:ARG1470 3.4 49.7 1.0
NH2 A:ARG1470 3.4 51.7 1.0
O A:HOH2348 3.5 48.5 1.0
NH1 A:ARG1461 3.5 42.8 1.0
NH2 A:ARG1461 3.5 40.5 1.0
O A:ASN1234 3.7 39.2 1.0
O A:ASN1467 3.8 57.5 1.0
CZ A:ARG1470 3.8 51.3 1.0
HH22 A:ARG1404 3.9 45.5 1.0
HB3 A:PRO1236 3.9 45.5 1.0
CZ A:ARG1461 4.0 41.3 1.0
HH11 A:ARG1470 4.1 59.7 1.0
HH21 A:ARG1470 4.1 62.1 1.0
HB2 A:ASN1467 4.1 66.6 1.0
HA A:PRO1236 4.1 44.6 1.0
HH11 A:ARG1461 4.1 51.3 1.0
HD3 A:PRO1236 4.2 42.6 1.0
HH21 A:ARG1461 4.2 48.6 1.0
HA A:ASN1467 4.3 66.5 1.0
C A:ASN1234 4.5 38.4 1.0
HG23 A:VAL1502 4.5 47.0 1.0
HG22 A:VAL1502 4.5 47.0 1.0
HA A:ASN1234 4.5 46.5 1.0
N A:PRO1236 4.6 35.5 1.0
NH2 A:ARG1404 4.6 37.9 1.0
CA A:PRO1236 4.7 37.1 1.0
C A:ASN1467 4.7 57.0 1.0
CB A:PRO1236 4.7 37.9 1.0
HH21 A:ARG1404 4.7 45.5 1.0
HG21 A:VAL1502 4.7 47.0 1.0
C A:MET1235 4.8 34.9 1.0
CB A:ASN1467 4.8 55.5 1.0
CG2 A:VAL1502 4.8 39.2 1.0
CA A:ASN1467 4.8 55.4 1.0
CD A:PRO1236 4.8 35.5 1.0
HB3 A:ASN1234 4.8 46.7 1.0
HB3 A:ASN1467 4.9 66.6 1.0
O A:MET1235 5.0 35.8 1.0

Chlorine binding site 2 out of 3 in 5c37

Go back to Chlorine Binding Sites List in 5c37
Chlorine binding site 2 out of 3 in the Structure of the Beta-Ketoacyl Reductase Domain of Human Fatty Acid Synthase Bound to A Spiro-Imidazolone Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of the Beta-Ketoacyl Reductase Domain of Human Fatty Acid Synthase Bound to A Spiro-Imidazolone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl2204

b:69.3
occ:1.00
HH22 C:ARG1461 2.6 60.8 1.0
HH12 C:ARG1461 2.7 61.4 1.0
O C:ASN1234 3.3 43.6 1.0
O C:HOH2334 3.3 44.4 1.0
NH2 C:ARG1461 3.4 50.7 1.0
NH1 C:ARG1461 3.5 51.1 1.0
HH12 C:ARG1470 3.6 62.8 1.0
HH22 C:ARG1470 3.7 64.7 1.0
HH22 C:ARG1404 3.8 59.3 1.0
CZ C:ARG1461 3.9 50.6 1.0
NH1 C:ARG1470 3.9 52.3 1.0
O C:ASN1467 4.0 59.5 1.0
NH2 C:ARG1470 4.0 53.9 1.0
HB2 C:ASN1467 4.0 75.0 1.0
C C:ASN1234 4.1 42.5 1.0
HH21 C:ARG1461 4.1 60.8 1.0
CZ C:ARG1470 4.1 52.6 1.0
HA C:ASN1234 4.1 50.1 1.0
HA C:PRO1236 4.2 69.5 1.0
HH11 C:ARG1461 4.2 61.4 1.0
HB3 C:PRO1236 4.3 70.8 1.0
HH11 C:ARG1470 4.4 62.8 1.0
HG22 C:VAL1502 4.4 52.1 1.0
HB3 C:ASN1234 4.4 48.8 1.0
HG23 C:VAL1502 4.4 52.1 1.0
NH2 C:ARG1404 4.5 49.4 1.0
HD3 C:PRO1236 4.5 66.8 1.0
HH21 C:ARG1470 4.5 64.7 1.0
HA C:ASN1467 4.5 72.7 1.0
HH21 C:ARG1404 4.6 59.3 1.0
HG21 C:VAL1502 4.6 52.1 1.0
CA C:ASN1234 4.6 41.7 1.0
C C:MET1235 4.6 55.0 1.0
N C:PRO1236 4.6 56.0 1.0
CG2 C:VAL1502 4.7 43.4 1.0
O C:MET1235 4.7 55.5 1.0
CA C:PRO1236 4.8 57.9 1.0
CB C:ASN1467 4.8 62.5 1.0
C C:ASN1467 4.9 60.1 1.0
N C:MET1235 5.0 51.7 1.0
NE C:ARG1470 5.0 51.8 1.0
CA C:ASN1467 5.0 60.6 1.0

Chlorine binding site 3 out of 3 in 5c37

Go back to Chlorine Binding Sites List in 5c37
Chlorine binding site 3 out of 3 in the Structure of the Beta-Ketoacyl Reductase Domain of Human Fatty Acid Synthase Bound to A Spiro-Imidazolone Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of the Beta-Ketoacyl Reductase Domain of Human Fatty Acid Synthase Bound to A Spiro-Imidazolone Inhibitor within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl2205

b:77.6
occ:1.00
O C:HOH2424 2.4 63.7 1.0
O C:HOH2422 3.0 42.4 1.0
O C:HOH2332 3.2 43.0 1.0
HB3 C:TRP1511 3.3 48.0 1.0
HD2 C:HIS1122 3.4 46.1 1.0
HB2 C:TRP1511 3.5 48.0 1.0
HG22 C:VAL1496 3.6 52.1 1.0
CB C:TRP1511 3.7 40.0 1.0
O C:HOH2360 3.8 48.0 1.0
CG C:TRP1511 3.8 40.6 1.0
HA C:VAL1496 4.0 55.2 1.0
CD2 C:HIS1122 4.1 38.5 1.0
CD1 C:TRP1511 4.2 41.9 1.0
HD1 C:TRP1511 4.3 50.3 1.0
CD2 C:TRP1511 4.3 40.7 1.0
HG23 C:VAL1496 4.4 52.1 1.0
CG2 C:VAL1496 4.4 43.4 1.0
HE2 C:HIS1122 4.5 44.7 1.0
HB3 C:LYS1495 4.5 71.4 1.0
NE2 C:HIS1122 4.7 37.2 1.0
CA C:VAL1496 4.8 46.0 1.0
NE1 C:TRP1511 4.8 42.8 1.0
HE3 C:TRP1511 4.9 48.0 1.0
CE3 C:TRP1511 4.9 40.0 1.0
HB2 C:LYS1495 4.9 71.4 1.0
CE2 C:TRP1511 4.9 42.0 1.0
N C:VAL1496 5.0 47.1 1.0

Reference:

T.Lu, C.Schubert, M.D.Cummings, G.Bignan, P.Connolly, K.Smans, D.Ludovici, M.Parker, C.Meyer, C.Rocaboy, R.Alexander, B.Grasberger, S.De Breucker, N.Esser, E.Fraiponts, R.Gilissen, B.Janssens, D.Peeters, L.Van Nuffel, P.Vermeulen, J.Bischoff, L.Meerpoel. Design and Synthesis of A Series of Bioavailable Fatty Acid Synthase (Fasn) Kr Domain Inhibitors For Cancer Therapy To Be Published.
Page generated: Sat Jul 12 00:39:54 2025

Last articles

Fe in 2YXO
Fe in 2YRS
Fe in 2YXC
Fe in 2YNM
Fe in 2YVJ
Fe in 2YP1
Fe in 2YU2
Fe in 2YU1
Fe in 2YQB
Fe in 2YOO
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy