Chlorine in PDB 6ok1: LTP2-CHSH2(DUF35) Aldolase

Protein crystallography data

The structure of LTP2-CHSH2(DUF35) Aldolase, PDB code: 6ok1 was solved by M.S.Kimber, E.Mallette, R.Aggett, S.Y.K.Seah, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 42.83 / 1.70
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 91.680, 110.560, 120.140, 90.00, 90.00, 90.00
R / Rfree (%) 14.4 / 16.8

Other elements in 6ok1:

The structure of LTP2-CHSH2(DUF35) Aldolase also contains other interesting chemical elements:

Zinc (Zn) 2 atoms
Sodium (Na) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the LTP2-CHSH2(DUF35) Aldolase (pdb code 6ok1). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine where determined in the LTP2-CHSH2(DUF35) Aldolase, PDB code: 6ok1:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in 6ok1

Go back to Chlorine Binding Sites List in 6ok1
Chlorine binding site 1 out of 7 in the LTP2-CHSH2(DUF35) Aldolase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of LTP2-CHSH2(DUF35) Aldolase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl503

b:49.0
occ:1.00
H B:ALA190 2.1 34.1 1.0
HA B:PRO189 2.7 48.7 1.0
HA A:ALA138 2.7 23.9 1.0
N B:ALA190 2.8 28.4 1.0
HB2 A:LEU141 3.0 25.8 1.0
HD3 A:PRO142 3.1 26.5 1.0
HB2 B:ALA190 3.2 34.2 1.0
HE1 B:MET187 3.2 71.1 1.0
O A:TYR137 3.3 19.8 1.0
HD12 A:LEU141 3.3 32.6 1.0
HB3 B:ALA190 3.3 34.2 1.0
CA B:PRO189 3.4 40.6 1.0
HB3 A:TYR137 3.4 25.3 1.0
C A:TYR137 3.5 20.1 1.0
CA A:ALA138 3.5 19.9 1.0
CB B:ALA190 3.6 28.5 1.0
C B:PRO189 3.6 36.0 1.0
N A:ALA138 3.6 18.9 1.0
HB3 B:PRO189 3.8 35.4 1.0
CA B:ALA190 3.8 37.3 1.0
HG3 A:PRO142 3.9 28.9 1.0
HB2 A:TYR137 3.9 25.3 1.0
HE3 A:MET128 3.9 0.9 1.0
CB A:LEU141 3.9 21.5 1.0
HG A:LEU141 4.0 30.1 1.0
CD A:PRO142 4.0 22.0 1.0
CB A:TYR137 4.0 21.1 1.0
CE B:MET187 4.0 59.2 1.0
HE2 B:MET187 4.1 71.1 1.0
H A:ALA138 4.1 22.6 1.0
HB2 A:ALA138 4.1 25.9 1.0
CD1 A:LEU141 4.2 27.1 1.0
CB B:PRO189 4.2 29.5 1.0
H A:LEU141 4.2 23.1 1.0
CG A:LEU141 4.3 25.1 1.0
CG A:PRO142 4.3 24.1 1.0
HA B:ALA190 4.3 44.8 1.0
O B:ARG188 4.3 47.6 1.0
HE1 A:MET128 4.4 0.9 1.0
CB A:ALA138 4.4 21.6 1.0
CA A:TYR137 4.4 20.2 1.0
HE3 B:MET187 4.4 71.1 1.0
HB3 A:LEU141 4.4 25.8 1.0
HG2 A:PRO142 4.5 28.9 1.0
HB1 B:ALA190 4.5 34.2 1.0
HD2 A:PRO142 4.5 26.5 1.0
C A:ALA138 4.6 19.1 1.0
CE A:MET128 4.6 94.9 1.0
N B:PRO189 4.6 52.9 1.0
HB1 A:ALA138 4.7 25.9 1.0
HB2 B:PRO189 4.7 35.4 1.0
HD13 A:LEU141 4.7 32.6 1.0
HD11 A:LEU141 4.7 32.6 1.0
O B:PRO189 4.7 27.8 1.0
N A:LEU141 4.8 19.2 1.0
O A:ALA138 4.8 20.5 1.0
CA A:LEU141 4.9 18.9 1.0
C B:ALA190 4.9 21.5 1.0
N A:PRO142 4.9 19.6 1.0
C B:ARG188 4.9 93.5 1.0

Chlorine binding site 2 out of 7 in 6ok1

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Chlorine binding site 2 out of 7 in the LTP2-CHSH2(DUF35) Aldolase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of LTP2-CHSH2(DUF35) Aldolase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl504

b:69.6
occ:1.00
HA A:ARG203 3.9 29.6 1.0
O A:HOH794 4.0 29.7 1.0
O A:HOH750 4.1 40.1 1.0
O A:HOH850 4.2 43.1 1.0
HE1 A:TRP204 4.2 39.2 1.0
O A:SER202 4.3 25.2 1.0
O A:ASN201 4.3 29.5 1.0
HD1 A:TRP204 4.3 43.6 1.0
HE1 A:HIS210 4.3 35.7 1.0
NE1 A:TRP204 4.4 32.7 1.0
O A:GLN200 4.4 28.6 1.0
H A:TRP204 4.4 26.9 1.0
CD1 A:TRP204 4.4 36.4 1.0
HA A:ASN201 4.5 30.0 1.0
CA A:ARG203 4.8 24.7 1.0
C A:ASN201 4.8 28.6 1.0
HD1 A:HIS210 4.8 29.8 1.0
O A:HOH671 4.8 57.2 1.0
C A:SER202 4.9 24.0 1.0
N A:TRP204 5.0 22.4 1.0

Chlorine binding site 3 out of 7 in 6ok1

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Chlorine binding site 3 out of 7 in the LTP2-CHSH2(DUF35) Aldolase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of LTP2-CHSH2(DUF35) Aldolase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl505

b:64.6
occ:1.00
O A:HOH856 2.0 62.2 1.0
OD1 A:ASN324 2.8 42.1 1.0
H A:ARG330 2.9 44.0 1.0
HA A:ASN324 3.0 38.5 1.0
HA2 A:GLY329 3.2 39.3 1.0
CG A:ASN324 3.4 42.5 1.0
HA3 A:GLY329 3.6 39.3 1.0
N A:ARG330 3.7 36.7 1.0
CA A:ASN324 3.8 32.1 1.0
CA A:GLY329 3.8 32.7 1.0
HB2 A:ARG330 4.0 56.7 1.0
O A:ASP322 4.0 39.2 1.0
ND2 A:ASN324 4.0 36.6 1.0
HD21 A:ASN324 4.0 44.0 1.0
N A:ASN324 4.0 30.0 1.0
O A:GLY323 4.1 32.4 1.0
C A:GLY323 4.1 35.8 1.0
CB A:ASN324 4.1 27.1 1.0
HB3 A:ARG330 4.2 56.7 1.0
C A:GLY329 4.2 32.0 1.0
CB A:ARG330 4.5 47.2 1.0
H A:ASN324 4.5 36.0 1.0
O A:HOH700 4.6 44.2 1.0
HB3 A:ASN324 4.6 32.5 1.0
HD22 A:ASN324 4.6 44.0 1.0
CA A:ARG330 4.7 40.8 1.0
HB3 A:ASP322 4.7 46.5 1.0
HA3 A:GLY323 4.8 40.4 1.0
C A:ASP322 4.8 37.3 1.0
HB2 A:ASN324 4.9 32.5 1.0
CA A:GLY323 4.9 33.7 1.0

Chlorine binding site 4 out of 7 in 6ok1

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Chlorine binding site 4 out of 7 in the LTP2-CHSH2(DUF35) Aldolase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of LTP2-CHSH2(DUF35) Aldolase within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl506

b:82.2
occ:1.00
CZ A:TYR251 4.1 29.6 0.6
CE2 A:TYR251 4.1 31.4 0.6
CE1 A:TYR251 4.1 31.1 0.6
CD2 A:TYR251 4.1 27.0 0.6
CD1 A:TYR251 4.1 30.0 0.6
CG A:TYR251 4.2 22.0 0.6
CG A:TYR251 4.4 21.6 0.4
HE2 A:TYR251 4.5 37.7 0.6
HB3 A:TYR251 4.5 52.8 0.4
HE1 A:TYR251 4.5 37.4 0.6
CD1 A:TYR251 4.5 31.5 0.4
HD2 A:TYR251 4.5 32.4 0.6
HD1 A:TYR251 4.6 36.0 0.6
CD2 A:TYR251 4.6 39.7 0.4
OH A:TYR251 4.7 35.3 0.6
HB2 A:TYR251 4.7 18.1 0.6
CE1 A:TYR251 4.7 32.8 0.4
CE2 A:TYR251 4.8 40.2 0.4
HD1 A:TYR251 4.8 37.9 0.4
CZ A:TYR251 4.9 34.8 0.4
HD2 A:TYR251 4.9 47.7 0.4
HH A:TYR251 4.9 42.4 0.6
CB A:TYR251 4.9 43.9 0.4
CB A:TYR251 4.9 15.1 0.6
HB2 A:TYR251 5.0 52.8 0.4
HB3 A:TYR251 5.0 18.1 0.6

Chlorine binding site 5 out of 7 in 6ok1

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Chlorine binding site 5 out of 7 in the LTP2-CHSH2(DUF35) Aldolase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of LTP2-CHSH2(DUF35) Aldolase within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl502

b:90.7
occ:1.00
HE2 C:HIS296 2.8 36.2 1.0
HB3 C:PRO148 2.9 32.8 1.0
HE2 C:MET256 3.0 47.3 1.0
O C:HOH639 3.1 42.4 1.0
HD2 C:HIS296 3.2 34.0 1.0
NE2 C:HIS296 3.4 30.2 1.0
HG3 C:MET256 3.6 30.3 1.0
O C:HOH831 3.6 31.6 1.0
CD2 C:HIS296 3.6 28.4 1.0
O C:HOH633 3.6 30.1 1.0
CE C:MET256 3.7 39.4 1.0
CB C:PRO148 3.8 27.3 1.0
SD C:MET256 3.8 30.3 1.0
HE1 C:MET256 3.9 47.3 1.0
HG3 C:PRO148 3.9 36.1 1.0
HH C:TYR344 4.0 39.6 1.0
HE2 C:PHE297 4.0 32.3 1.0
HB2 C:PRO148 4.1 32.8 1.0
OH C:TYR344 4.2 33.0 1.0
CG C:MET256 4.2 25.2 1.0
CG C:PRO148 4.2 30.1 1.0
O C:HOH738 4.3 28.7 1.0
HG2 C:PRO148 4.3 36.1 1.0
HE3 C:MET256 4.5 47.3 1.0
HG2 C:MET256 4.5 30.3 1.0
HE3 C:TRP151 4.7 30.7 1.0
CE1 C:HIS296 4.7 32.6 1.0
HA C:PRO148 4.7 27.4 1.0
O C:HOH908 4.9 36.7 1.0
CA C:PRO148 4.9 22.9 1.0
HZ3 C:TRP151 4.9 34.3 1.0
CE2 C:PHE297 4.9 26.9 1.0
CG C:HIS296 5.0 23.0 1.0

Chlorine binding site 6 out of 7 in 6ok1

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Chlorine binding site 6 out of 7 in the LTP2-CHSH2(DUF35) Aldolase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of LTP2-CHSH2(DUF35) Aldolase within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl503

b:73.2
occ:1.00
O C:HOH919 3.7 58.6 1.0
HA C:ARG203 3.8 34.6 1.0
HE1 C:TRP204 3.9 47.4 1.0
O C:HOH828 3.9 36.4 1.0
HD1 C:TRP204 4.0 49.4 1.0
O C:SER202 4.0 34.0 1.0
NE1 C:TRP204 4.0 39.5 1.0
CD1 C:TRP204 4.1 41.2 1.0
H C:TRP204 4.2 37.7 1.0
HE1 C:HIS210 4.2 32.9 1.0
O C:HOH866 4.4 52.2 1.0
O C:GLN200 4.5 33.5 1.0
O C:ASN201 4.5 35.8 1.0
CA C:ARG203 4.6 28.8 1.0
HA C:ASN201 4.7 42.5 1.0
HD1 C:HIS210 4.7 31.9 1.0
N C:TRP204 4.7 31.4 1.0
CE2 C:TRP204 4.7 37.9 1.0
C C:SER202 4.8 31.8 1.0
CG C:TRP204 4.8 31.3 1.0
CE1 C:HIS210 4.9 27.4 1.0
C C:ASN201 4.9 38.4 1.0
C C:ARG203 5.0 34.1 1.0

Chlorine binding site 7 out of 7 in 6ok1

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Chlorine binding site 7 out of 7 in the LTP2-CHSH2(DUF35) Aldolase


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of LTP2-CHSH2(DUF35) Aldolase within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl403

b:73.3
occ:1.00
HE2 D:PHE259 2.6 0.4 1.0
HD2 D:PHE259 3.1 0.1 1.0
HD11 D:LEU299 3.3 81.3 1.0
CE2 D:PHE259 3.3 90.3 1.0
CD2 D:PHE259 3.6 90.9 1.0
HB3 D:ASN279 3.6 40.8 1.0
HG12 D:VAL281 3.8 64.1 1.0
HG11 D:VAL281 3.9 64.1 1.0
CG D:ASN279 4.0 39.7 1.0
HB2 D:ASN279 4.0 40.8 1.0
CD1 D:LEU299 4.1 67.7 1.0
CB D:ASN279 4.1 34.0 1.0
HD12 D:LEU299 4.1 81.3 1.0
OD1 D:ASN279 4.1 35.2 1.0
CG1 D:VAL281 4.2 53.4 1.0
HG13 D:VAL281 4.2 64.1 1.0
O D:HOH549 4.3 40.3 1.0
ND2 D:ASN279 4.5 39.6 1.0
HB2 D:TYR263 4.5 38.9 1.0
HD13 D:LEU299 4.5 81.3 1.0
CZ D:PHE259 4.6 66.0 1.0
O D:HOH509 4.7 50.9 1.0
HD22 D:ASN279 4.7 47.5 1.0
HD21 D:ASN279 4.8 47.5 1.0
HZ D:PHE259 4.8 79.2 1.0
CG D:PHE259 4.9 71.4 1.0

Reference:

R.Aggett, E.Mallette, S.E.Gilbert, M.A.Vachon, K.L.Schroeter, M.S.Kimber, S.Y.K.Seah. The Steroid Side-Chain-Cleaving Aldolase LTP2-CHSH2DUF35IS A Thiolase Superfamily Member with A Radically Repurposed Active Site. J.Biol.Chem. V. 294 11934 2019.
ISSN: ESSN 1083-351X
PubMed: 31209106
DOI: 10.1074/JBC.RA119.008889
Page generated: Sat Dec 12 13:27:08 2020

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