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Chlorine in PDB 4qpp: The Crystal Structure of Human HMT1 Hnrnp Methyltransferase-Like Protein 6 in Complex with Compound Ds-421 (2-{4-[3-Chloro-2-(2- Methoxyphenyl)-1H-Indol-5-Yl]Piperidin-1-Yl}-N-Methylethanamine

Enzymatic activity of The Crystal Structure of Human HMT1 Hnrnp Methyltransferase-Like Protein 6 in Complex with Compound Ds-421 (2-{4-[3-Chloro-2-(2- Methoxyphenyl)-1H-Indol-5-Yl]Piperidin-1-Yl}-N-Methylethanamine

All present enzymatic activity of The Crystal Structure of Human HMT1 Hnrnp Methyltransferase-Like Protein 6 in Complex with Compound Ds-421 (2-{4-[3-Chloro-2-(2- Methoxyphenyl)-1H-Indol-5-Yl]Piperidin-1-Yl}-N-Methylethanamine:
2.1.1.125;

Protein crystallography data

The structure of The Crystal Structure of Human HMT1 Hnrnp Methyltransferase-Like Protein 6 in Complex with Compound Ds-421 (2-{4-[3-Chloro-2-(2- Methoxyphenyl)-1H-Indol-5-Yl]Piperidin-1-Yl}-N-Methylethanamine, PDB code: 4qpp was solved by A.Dong, H.Zeng, D.Smil, J.R.Walker, H.He, M.Eram, C.Bountra, C.H.Arrowsmith, A.M.Edwards, M.Vedadi, P.J.Brown, H.Wu, Structural Genomics Consortium(Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 2.52
Space group P 42 2 2
Cell size a, b, c (Å), α, β, γ (°) 133.884, 133.884, 133.419, 90.00, 90.00, 90.00
R / Rfree (%) 19.1 / 23.4

Chlorine Binding Sites:

The binding sites of Chlorine atom in the The Crystal Structure of Human HMT1 Hnrnp Methyltransferase-Like Protein 6 in Complex with Compound Ds-421 (2-{4-[3-Chloro-2-(2- Methoxyphenyl)-1H-Indol-5-Yl]Piperidin-1-Yl}-N-Methylethanamine (pdb code 4qpp). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the The Crystal Structure of Human HMT1 Hnrnp Methyltransferase-Like Protein 6 in Complex with Compound Ds-421 (2-{4-[3-Chloro-2-(2- Methoxyphenyl)-1H-Indol-5-Yl]Piperidin-1-Yl}-N-Methylethanamine, PDB code: 4qpp:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in 4qpp

Go back to Chlorine Binding Sites List in 4qpp
Chlorine binding site 1 out of 3 in the The Crystal Structure of Human HMT1 Hnrnp Methyltransferase-Like Protein 6 in Complex with Compound Ds-421 (2-{4-[3-Chloro-2-(2- Methoxyphenyl)-1H-Indol-5-Yl]Piperidin-1-Yl}-N-Methylethanamine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Crystal Structure of Human HMT1 Hnrnp Methyltransferase-Like Protein 6 in Complex with Compound Ds-421 (2-{4-[3-Chloro-2-(2- Methoxyphenyl)-1H-Indol-5-Yl]Piperidin-1-Yl}-N-Methylethanamine within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1001

b:52.9
occ:1.00
 CL A:36S1001 0.0 52.9 1.0
CAU A:36S1001 1.7 53.1 1.0
CAZ A:36S1001 2.7 55.9 1.0
CAX A:36S1001 2.8 51.5 1.0
CAG A:36S1001 3.2 45.2 1.0
CAJ A:36S1001 3.2 58.8 1.0
CAW A:36S1001 3.3 46.9 1.0
CB A:LEU267 3.5 52.9 1.0
CAY A:36S1001 3.8 57.1 1.0
NAR A:36S1001 3.8 54.3 1.0
OE2 A:GLU264 3.9 62.9 1.0
CD1 A:LEU267 4.1 53.3 1.0
N A:GLU268 4.3 54.7 1.0
C A:LEU267 4.3 52.0 1.0
CG A:GLU268 4.3 62.7 1.0
CAE A:36S1001 4.4 43.9 1.0
O A:GLU264 4.4 61.4 1.0
CG A:LEU267 4.4 53.1 1.0
OE1 A:GLU264 4.4 62.8 1.0
CD A:GLU264 4.4 62.2 1.0
CA A:LEU267 4.5 52.5 1.0
CAV A:36S1001 4.6 44.2 1.0
CAT A:36S1001 4.6 63.0 1.0
O A:LEU267 4.7 48.8 1.0
CA A:GLU268 4.8 57.2 1.0
CAI A:36S1001 5.0 59.9 1.0

Chlorine binding site 2 out of 3 in 4qpp

Go back to Chlorine Binding Sites List in 4qpp
Chlorine binding site 2 out of 3 in the The Crystal Structure of Human HMT1 Hnrnp Methyltransferase-Like Protein 6 in Complex with Compound Ds-421 (2-{4-[3-Chloro-2-(2- Methoxyphenyl)-1H-Indol-5-Yl]Piperidin-1-Yl}-N-Methylethanamine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Crystal Structure of Human HMT1 Hnrnp Methyltransferase-Like Protein 6 in Complex with Compound Ds-421 (2-{4-[3-Chloro-2-(2- Methoxyphenyl)-1H-Indol-5-Yl]Piperidin-1-Yl}-N-Methylethanamine within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1001

b:52.5
occ:1.00
 CL B:36S1001 0.0 52.5 1.0
CAU B:36S1001 1.7 55.4 1.0
CAZ B:36S1001 2.7 58.0 1.0
CAX B:36S1001 2.8 53.3 1.0
CAG B:36S1001 3.2 47.0 1.0
CAJ B:36S1001 3.3 61.2 1.0
CAW B:36S1001 3.3 48.6 1.0
CB B:LEU267 3.6 52.1 1.0
CAY B:36S1001 3.8 58.0 1.0
NAR B:36S1001 3.8 55.6 1.0
CD1 B:LEU267 4.0 51.8 1.0
OE1 B:GLU264 4.1 61.1 1.0
OG B:SER168 4.1 46.8 1.0
N B:GLU268 4.3 53.6 1.0
CG B:GLU268 4.3 61.2 1.0
CAE B:36S1001 4.4 45.0 1.0
OE2 B:GLU264 4.4 61.2 1.0
C B:LEU267 4.4 52.2 1.0
CG B:LEU267 4.4 51.9 1.0
O B:GLU264 4.4 60.0 1.0
CD B:GLU264 4.5 61.3 1.0
CAV B:36S1001 4.6 46.0 1.0
CA B:LEU267 4.6 52.2 1.0
CAT B:36S1001 4.7 66.3 1.0
CA B:GLU268 4.8 56.0 1.0
O B:LEU267 4.9 52.1 1.0

Chlorine binding site 3 out of 3 in 4qpp

Go back to Chlorine Binding Sites List in 4qpp
Chlorine binding site 3 out of 3 in the The Crystal Structure of Human HMT1 Hnrnp Methyltransferase-Like Protein 6 in Complex with Compound Ds-421 (2-{4-[3-Chloro-2-(2- Methoxyphenyl)-1H-Indol-5-Yl]Piperidin-1-Yl}-N-Methylethanamine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of The Crystal Structure of Human HMT1 Hnrnp Methyltransferase-Like Protein 6 in Complex with Compound Ds-421 (2-{4-[3-Chloro-2-(2- Methoxyphenyl)-1H-Indol-5-Yl]Piperidin-1-Yl}-N-Methylethanamine within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl1001

b:54.0
occ:1.00
 CL C:36S1001 0.0 54.0 1.0
CAU C:36S1001 1.7 55.9 1.0
CAZ C:36S1001 2.7 59.1 1.0
CAX C:36S1001 2.8 53.6 1.0
CAG C:36S1001 3.1 46.8 1.0
CAJ C:36S1001 3.2 63.1 1.0
CAW C:36S1001 3.3 48.2 1.0
CB C:LEU267 3.5 54.7 1.0
CAY C:36S1001 3.8 59.3 1.0
NAR C:36S1001 3.8 56.0 1.0
CD1 C:LEU267 3.9 56.4 1.0
OE1 C:GLU264 3.9 67.2 1.0
CG C:GLU268 4.3 64.8 1.0
CAE C:36S1001 4.3 44.8 1.0
N C:GLU268 4.4 56.7 1.0
CG C:LEU267 4.4 55.5 1.0
C C:LEU267 4.4 54.3 1.0
O C:GLU264 4.5 60.2 1.0
CAV C:36S1001 4.6 45.6 1.0
CA C:LEU267 4.6 54.0 1.0
CAT C:36S1001 4.6 68.4 1.0
CD C:GLU264 4.7 67.1 1.0
O C:LEU267 4.8 52.4 1.0
CA C:GLU268 4.8 58.9 1.0
OE2 C:GLU264 5.0 68.6 1.0
CAI C:36S1001 5.0 63.0 1.0

Reference:

H.Zeng, A.Dong, D.Smil, J.R.Walker, H.He, M.Eram, C.Bountra, C.H.Arrowsmith, A.M.Edwards, M.Vedadi, P.J.Brown, H.Wu. The Crystal Structure of Human HMT1 Hnrnp Methyltransferase-Like Protein 6 in Complex with Compound Ds-421 To Be Published.
Page generated: Fri Jul 26 00:41:56 2024

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