Chlorine in PDB 6sbu: X-Ray Structure of Human Ldha with An Allosteric Inhibitor (Compound 3)

Enzymatic activity of X-Ray Structure of Human Ldha with An Allosteric Inhibitor (Compound 3)

All present enzymatic activity of X-Ray Structure of Human Ldha with An Allosteric Inhibitor (Compound 3):
1.1.1.27;

Protein crystallography data

The structure of X-Ray Structure of Human Ldha with An Allosteric Inhibitor (Compound 3), PDB code: 6sbu was solved by A.Friberg, V.Puetter, D.Nguyen, H.Rehwinkel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 48.80 / 2.91
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 78.445, 143.853, 311.225, 90.00, 90.00, 90.00
R / Rfree (%) 20.7 / 24.4

Chlorine Binding Sites:

The binding sites of Chlorine atom in the X-Ray Structure of Human Ldha with An Allosteric Inhibitor (Compound 3) (pdb code 6sbu). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the X-Ray Structure of Human Ldha with An Allosteric Inhibitor (Compound 3), PDB code: 6sbu:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 6sbu

Go back to Chlorine Binding Sites List in 6sbu
Chlorine binding site 1 out of 8 in the X-Ray Structure of Human Ldha with An Allosteric Inhibitor (Compound 3)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of X-Ray Structure of Human Ldha with An Allosteric Inhibitor (Compound 3) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1001

b:1.0
occ:1.00
 CLA A:L5N1001 0.0 1.0 1.0
CAV A:L5N1001 1.7 71.0 1.0
CAW A:L5N1001 2.7 67.8 1.0
SAR A:L5N1001 3.0 56.2 1.0
CD1 B:LEU173 3.5 54.3 1.0
OG B:SER237 3.6 97.7 1.0
CB B:SER237 3.8 84.0 1.0
CAS A:L5N1001 3.8 60.9 1.0
CG B:LEU173 3.9 50.3 1.0
O B:GLN233 4.0 71.6 1.0
CAO A:L5N1001 4.0 56.1 1.0
CD2 B:LEU173 4.1 52.0 1.0
CA B:VAL234 4.2 64.9 1.0
O B:ARG169 4.3 45.6 1.0
CB B:ARG169 4.3 47.2 1.0
C B:GLN233 4.4 68.1 1.0
N B:VAL234 4.5 63.2 1.0
CG B:ARG169 4.5 51.8 1.0
NE2 A:HIS67 4.6 45.5 1.0
CG2 B:VAL234 4.6 55.5 1.0
NE2 B:GLN233 4.7 77.0 1.0
C B:ARG169 4.8 42.1 1.0
CG B:GLN233 4.8 75.4 1.0
CA B:ARG169 4.9 42.2 1.0
CD B:ARG169 4.9 54.4 1.0
CD B:GLN233 4.9 80.6 1.0
O B:VAL234 5.0 78.4 1.0

Chlorine binding site 2 out of 8 in 6sbu

Go back to Chlorine Binding Sites List in 6sbu
Chlorine binding site 2 out of 8 in the X-Ray Structure of Human Ldha with An Allosteric Inhibitor (Compound 3)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of X-Ray Structure of Human Ldha with An Allosteric Inhibitor (Compound 3) within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1001

b:1.0
occ:1.00
 CLA B:L5N1001 0.0 1.0 1.0
CAV B:L5N1001 1.7 79.3 1.0
CAW B:L5N1001 2.8 72.0 1.0
SAR B:L5N1001 2.9 73.5 1.0
CB A:ARG169 3.4 56.7 1.0
O A:ARG169 3.5 54.6 1.0
CG A:ARG169 3.6 58.0 1.0
CD1 A:LEU173 3.7 41.3 1.0
C A:ARG169 3.9 57.1 1.0
CA A:ARG169 3.9 54.4 1.0
CAS B:L5N1001 3.9 67.6 1.0
CG A:LEU173 4.0 42.2 1.0
CA A:VAL234 4.0 71.8 1.0
CG2 A:VAL234 4.0 69.9 1.0
CAO B:L5N1001 4.1 70.2 1.0
CD A:ARG169 4.1 58.5 1.0
OG A:SER237 4.2 0.9 1.0
CB A:SER237 4.3 94.8 1.0
O A:GLN233 4.5 79.4 1.0
CD2 A:LEU173 4.5 42.8 1.0
CB A:VAL234 4.6 70.3 1.0
N A:VAL234 4.6 76.6 1.0
C A:GLN233 4.8 83.1 1.0
NE2 B:HIS67 4.8 68.9 1.0
N A:PHE170 4.8 52.9 1.0
O A:VAL234 4.9 79.1 1.0
NE A:ARG169 4.9 58.4 1.0

Chlorine binding site 3 out of 8 in 6sbu

Go back to Chlorine Binding Sites List in 6sbu
Chlorine binding site 3 out of 8 in the X-Ray Structure of Human Ldha with An Allosteric Inhibitor (Compound 3)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of X-Ray Structure of Human Ldha with An Allosteric Inhibitor (Compound 3) within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1001

b:0.3
occ:1.00
 CLA C:L5N1001 0.0 0.3 1.0
CAV C:L5N1001 1.7 74.5 1.0
CAW C:L5N1001 2.7 71.0 1.0
SAR C:L5N1001 3.0 65.0 1.0
OG D:SER237 3.6 92.7 1.0
CD1 D:LEU173 3.6 52.0 1.0
CB D:SER237 3.8 76.3 1.0
CAS C:L5N1001 3.8 68.9 1.0
CG D:LEU173 4.0 49.4 1.0
O D:GLN233 4.0 63.7 1.0
CAO C:L5N1001 4.1 65.1 1.0
CA D:VAL234 4.1 56.8 1.0
CB D:ARG169 4.1 46.5 1.0
O D:ARG169 4.2 45.3 1.0
CD2 D:LEU173 4.3 50.8 1.0
CG D:ARG169 4.3 49.6 1.0
C D:GLN233 4.4 60.9 1.0
N D:VAL234 4.4 58.1 1.0
CG2 D:VAL234 4.5 52.0 1.0
CD D:ARG169 4.6 50.9 1.0
NE2 C:HIS67 4.7 49.8 1.0
C D:ARG169 4.7 43.8 1.0
CA D:ARG169 4.7 43.3 1.0
O D:VAL234 4.8 66.4 1.0
CG D:GLN233 4.9 72.9 1.0
CB D:VAL234 4.9 54.5 1.0
C D:VAL234 5.0 59.1 1.0

Chlorine binding site 4 out of 8 in 6sbu

Go back to Chlorine Binding Sites List in 6sbu
Chlorine binding site 4 out of 8 in the X-Ray Structure of Human Ldha with An Allosteric Inhibitor (Compound 3)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of X-Ray Structure of Human Ldha with An Allosteric Inhibitor (Compound 3) within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl1001

b:0.1
occ:1.00
 CLA D:L5N1001 0.0 0.1 1.0
CAV D:L5N1001 1.7 73.2 1.0
CAW D:L5N1001 2.6 68.2 1.0
SAR D:L5N1001 3.0 63.4 1.0
OG C:SER237 3.5 91.0 1.0
CB C:SER237 3.7 86.9 1.0
CD1 C:LEU173 3.7 57.7 1.0
CAS D:L5N1001 3.8 69.0 1.0
CG C:LEU173 4.0 60.0 1.0
CAO D:L5N1001 4.0 64.7 1.0
O C:GLN233 4.1 64.9 1.0
CB C:ARG169 4.2 49.8 1.0
CA C:VAL234 4.2 55.6 1.0
CD2 C:LEU173 4.3 64.2 1.0
O C:ARG169 4.3 48.0 1.0
CG C:ARG169 4.3 51.7 1.0
NE2 D:HIS67 4.5 51.3 1.0
C C:GLN233 4.6 62.7 1.0
N C:VAL234 4.6 54.2 1.0
CG2 C:VAL234 4.6 56.8 1.0
CD C:ARG169 4.7 53.4 1.0
C C:ARG169 4.7 50.1 1.0
CA C:ARG169 4.8 49.0 1.0
NE2 C:GLN233 4.9 86.1 1.0
O C:VAL234 4.9 68.6 1.0

Chlorine binding site 5 out of 8 in 6sbu

Go back to Chlorine Binding Sites List in 6sbu
Chlorine binding site 5 out of 8 in the X-Ray Structure of Human Ldha with An Allosteric Inhibitor (Compound 3)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of X-Ray Structure of Human Ldha with An Allosteric Inhibitor (Compound 3) within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl1001

b:0.2
occ:1.00
 CLA E:L5N1001 0.0 0.2 1.0
CAV E:L5N1001 1.7 76.7 1.0
CAW E:L5N1001 2.7 75.7 1.0
SAR E:L5N1001 3.0 66.6 1.0
OG F:SER237 3.6 93.6 1.0
CD1 F:LEU173 3.6 55.9 1.0
CB F:SER237 3.8 83.8 1.0
CAS E:L5N1001 3.8 71.2 1.0
CG F:LEU173 3.9 54.4 1.0
CAO E:L5N1001 4.0 64.5 1.0
O F:GLN233 4.0 68.9 1.0
CB F:ARG169 4.1 55.5 1.0
CA F:VAL234 4.2 74.6 1.0
O F:ARG169 4.2 52.8 1.0
CD2 F:LEU173 4.2 53.7 1.0
CG F:ARG169 4.3 57.0 1.0
C F:GLN233 4.5 69.9 1.0
N F:VAL234 4.5 71.7 1.0
CG2 F:VAL234 4.5 66.6 1.0
NE2 E:HIS67 4.6 60.7 1.0
C F:ARG169 4.7 52.3 1.0
CD F:ARG169 4.7 60.0 1.0
CA F:ARG169 4.7 52.6 1.0
NE2 F:GLN233 4.9 80.3 1.0
O F:VAL234 4.9 86.6 1.0
CG F:GLN233 4.9 82.4 1.0
CB F:VAL234 4.9 71.3 1.0

Chlorine binding site 6 out of 8 in 6sbu

Go back to Chlorine Binding Sites List in 6sbu
Chlorine binding site 6 out of 8 in the X-Ray Structure of Human Ldha with An Allosteric Inhibitor (Compound 3)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of X-Ray Structure of Human Ldha with An Allosteric Inhibitor (Compound 3) within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl1001

b:0.8
occ:1.00
 CLA F:L5N1001 0.0 0.8 1.0
CAV F:L5N1001 1.7 95.8 1.0
CAW F:L5N1001 2.8 81.8 1.0
SAR F:L5N1001 2.9 85.7 1.0
CB E:ARG169 3.7 58.2 1.0
CD1 E:LEU173 3.8 71.3 1.0
OG E:SER237 3.8 0.3 1.0
CB E:SER237 3.8 0.3 1.0
CG E:ARG169 3.8 59.0 1.0
CAS F:L5N1001 3.9 78.7 1.0
O E:ARG169 3.9 55.5 1.0
CA E:VAL234 4.0 78.3 1.0
CAO F:L5N1001 4.0 81.2 1.0
CG E:LEU173 4.1 67.9 1.0
O E:GLN233 4.2 83.5 1.0
CD E:ARG169 4.2 59.9 1.0
CG2 E:VAL234 4.2 66.6 1.0
CA E:ARG169 4.3 58.2 1.0
C E:ARG169 4.3 58.1 1.0
N E:VAL234 4.5 81.5 1.0
NE2 F:HIS67 4.5 67.8 1.0
C E:GLN233 4.6 87.1 1.0
CD2 E:LEU173 4.6 63.5 1.0
O E:VAL234 4.6 85.9 1.0
CB E:VAL234 4.6 68.3 1.0
C E:VAL234 4.8 82.0 1.0
NE E:ARG169 4.9 56.4 1.0

Chlorine binding site 7 out of 8 in 6sbu

Go back to Chlorine Binding Sites List in 6sbu
Chlorine binding site 7 out of 8 in the X-Ray Structure of Human Ldha with An Allosteric Inhibitor (Compound 3)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of X-Ray Structure of Human Ldha with An Allosteric Inhibitor (Compound 3) within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cl1001

b:0.9
occ:1.00
 CLA G:L5N1001 0.0 0.9 1.0
CAV G:L5N1001 1.7 81.7 1.0
CAW G:L5N1001 2.7 74.4 1.0
SAR G:L5N1001 3.0 71.7 1.0
CD1 H:LEU173 3.6 50.6 1.0
OG H:SER237 3.6 84.5 1.0
CAS G:L5N1001 3.8 71.7 1.0
CB H:SER237 3.8 77.0 1.0
CG H:LEU173 3.9 50.5 1.0
O H:GLN233 4.0 60.7 1.0
CAO G:L5N1001 4.0 68.0 1.0
CB H:ARG169 4.1 62.8 1.0
CA H:VAL234 4.1 58.7 1.0
O H:ARG169 4.1 52.2 1.0
CG H:ARG169 4.3 62.1 1.0
CD2 H:LEU173 4.3 48.0 1.0
C H:GLN233 4.5 60.5 1.0
N H:VAL234 4.5 58.7 1.0
CG2 H:VAL234 4.5 64.2 1.0
C H:ARG169 4.6 55.1 1.0
CA H:ARG169 4.7 57.9 1.0
CD H:ARG169 4.7 65.6 1.0
NE2 G:HIS67 4.7 54.5 1.0
O H:VAL234 4.9 70.6 1.0
CB H:VAL234 4.9 57.7 1.0
CG H:GLN233 4.9 75.7 1.0

Chlorine binding site 8 out of 8 in 6sbu

Go back to Chlorine Binding Sites List in 6sbu
Chlorine binding site 8 out of 8 in the X-Ray Structure of Human Ldha with An Allosteric Inhibitor (Compound 3)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of X-Ray Structure of Human Ldha with An Allosteric Inhibitor (Compound 3) within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl1001

b:0.6
occ:1.00
 CLA H:L5N1001 0.0 0.6 1.0
CAV H:L5N1001 1.7 80.4 1.0
CAW H:L5N1001 2.7 72.6 1.0
SAR H:L5N1001 3.0 64.3 1.0
OG G:SER237 3.7 87.2 1.0
CD1 G:LEU173 3.7 60.3 1.0
CB G:SER237 3.7 78.3 1.0
CA G:VAL234 3.8 58.0 1.0
CB G:ARG169 3.9 59.8 1.0
CAS H:L5N1001 3.9 65.9 1.0
O G:GLN233 4.0 69.3 1.0
CG G:ARG169 4.0 61.0 1.0
O G:ARG169 4.1 59.3 1.0
CG G:LEU173 4.1 63.7 1.0
CAO H:L5N1001 4.1 66.3 1.0
CG2 G:VAL234 4.2 59.2 1.0
N G:VAL234 4.3 58.3 1.0
C G:GLN233 4.4 68.5 1.0
CD G:ARG169 4.4 64.1 1.0
C G:ARG169 4.5 57.3 1.0
CA G:ARG169 4.5 58.1 1.0
CD2 G:LEU173 4.5 63.0 1.0
O G:VAL234 4.6 71.2 1.0
CB G:VAL234 4.6 59.5 1.0
NE2 H:HIS67 4.7 52.1 1.0
C G:VAL234 4.7 61.9 1.0
NE G:ARG169 5.0 64.0 1.0

Reference:

A.Friberg, H.Rehwinkel, D.Nguyen, V.Puetter, M.Quanz, J.Weiske, U.Eberspaecher, I.Heisler, G.Langer. Structural Evidence For Isoform-Selective Allosteric Inhibition of Lactate Dehydrogenase A Acs Omega 2020.
ISSN: ESSN 2470-1343
DOI: 10.1021/ACSOMEGA.0C00715
Page generated: Sat Dec 12 13:39:34 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