Zinc in PDB 6c7i: Crystal Structure of Human Phosphodiesterase 2A with 1-(2-Chloro-5- Methoxy-Phenyl)-N-Isobutyl-4-Methyl-[1,2,4]Triazolo[4,3- A]Quinoxaline-8-Carboxamide

Enzymatic activity of Crystal Structure of Human Phosphodiesterase 2A with 1-(2-Chloro-5- Methoxy-Phenyl)-N-Isobutyl-4-Methyl-[1,2,4]Triazolo[4,3- A]Quinoxaline-8-Carboxamide

All present enzymatic activity of Crystal Structure of Human Phosphodiesterase 2A with 1-(2-Chloro-5- Methoxy-Phenyl)-N-Isobutyl-4-Methyl-[1,2,4]Triazolo[4,3- A]Quinoxaline-8-Carboxamide:
3.1.4.17;

Protein crystallography data

The structure of Crystal Structure of Human Phosphodiesterase 2A with 1-(2-Chloro-5- Methoxy-Phenyl)-N-Isobutyl-4-Methyl-[1,2,4]Triazolo[4,3- A]Quinoxaline-8-Carboxamide, PDB code: 6c7i was solved by R.Xu, K.Aertgeerts, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 47.40 / 1.71
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 55.902, 72.682, 90.816, 109.33, 91.13, 91.06
R / Rfree (%) 17.1 / 21.4

Other elements in 6c7i:

The structure of Crystal Structure of Human Phosphodiesterase 2A with 1-(2-Chloro-5- Methoxy-Phenyl)-N-Isobutyl-4-Methyl-[1,2,4]Triazolo[4,3- A]Quinoxaline-8-Carboxamide also contains other interesting chemical elements:

Magnesium (Mg) 4 atoms
Chlorine (Cl) 4 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Crystal Structure of Human Phosphodiesterase 2A with 1-(2-Chloro-5- Methoxy-Phenyl)-N-Isobutyl-4-Methyl-[1,2,4]Triazolo[4,3- A]Quinoxaline-8-Carboxamide (pdb code 6c7i). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the Crystal Structure of Human Phosphodiesterase 2A with 1-(2-Chloro-5- Methoxy-Phenyl)-N-Isobutyl-4-Methyl-[1,2,4]Triazolo[4,3- A]Quinoxaline-8-Carboxamide, PDB code: 6c7i:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in 6c7i

Go back to Zinc Binding Sites List in 6c7i
Zinc binding site 1 out of 4 in the Crystal Structure of Human Phosphodiesterase 2A with 1-(2-Chloro-5- Methoxy-Phenyl)-N-Isobutyl-4-Methyl-[1,2,4]Triazolo[4,3- A]Quinoxaline-8-Carboxamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of Human Phosphodiesterase 2A with 1-(2-Chloro-5- Methoxy-Phenyl)-N-Isobutyl-4-Methyl-[1,2,4]Triazolo[4,3- A]Quinoxaline-8-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn1002

b:16.8
occ:1.00
 OD2 A:ASP697 2.1 13.6 1.0
NE2 A:HIS696 2.1 8.9 1.0
OD1 A:ASP808 2.1 14.7 1.0
NE2 A:HIS660 2.2 18.1 1.0
O A:HOH1136 2.2 15.4 1.0
O A:HOH1249 2.2 12.3 1.0
CG A:ASP808 3.0 14.2 1.0
CD2 A:HIS696 3.0 11.9 1.0
CG A:ASP697 3.1 11.5 1.0
CD2 A:HIS660 3.1 13.8 1.0
CE1 A:HIS696 3.1 8.8 1.0
CE1 A:HIS660 3.2 13.8 1.0
OD2 A:ASP808 3.3 16.2 1.0
OD1 A:ASP697 3.7 12.3 1.0
MG A:MG1003 3.9 13.3 1.0
O A:HOH1142 4.0 15.3 1.0
CD2 A:HIS656 4.2 11.7 1.0
O A:HOH1265 4.2 13.3 1.0
CG A:HIS696 4.2 10.1 1.0
ND1 A:HIS696 4.2 10.7 1.0
ND1 A:HIS660 4.3 15.7 1.0
CB A:ASP697 4.3 13.1 1.0
CG A:HIS660 4.3 14.4 1.0
NE2 A:HIS656 4.4 16.3 1.0
CB A:ASP808 4.5 14.1 1.0
O A:HOH1134 4.8 10.5 1.0
CG2 A:VAL664 4.8 14.0 1.0
CA A:ASP808 4.9 14.5 1.0
O A:ASP808 4.9 16.0 1.0

Zinc binding site 2 out of 4 in 6c7i

Go back to Zinc Binding Sites List in 6c7i
Zinc binding site 2 out of 4 in the Crystal Structure of Human Phosphodiesterase 2A with 1-(2-Chloro-5- Methoxy-Phenyl)-N-Isobutyl-4-Methyl-[1,2,4]Triazolo[4,3- A]Quinoxaline-8-Carboxamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Crystal Structure of Human Phosphodiesterase 2A with 1-(2-Chloro-5- Methoxy-Phenyl)-N-Isobutyl-4-Methyl-[1,2,4]Triazolo[4,3- A]Quinoxaline-8-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn1002

b:16.9
occ:1.00
 OD2 B:ASP697 2.0 13.4 1.0
OD1 B:ASP808 2.1 13.9 1.0
NE2 B:HIS696 2.1 8.8 1.0
NE2 B:HIS660 2.1 14.6 1.0
O B:HOH1254 2.2 13.0 1.0
O B:HOH1110 2.4 12.5 1.0
CG B:ASP808 3.1 19.2 1.0
CD2 B:HIS696 3.1 11.1 1.0
CD2 B:HIS660 3.1 12.2 1.0
CG B:ASP697 3.1 13.3 1.0
CE1 B:HIS696 3.1 13.1 1.0
CE1 B:HIS660 3.1 12.8 1.0
OD2 B:ASP808 3.3 17.5 1.0
OD1 B:ASP697 3.6 12.2 1.0
MG B:MG1003 3.9 13.4 1.0
O B:HOH1151 4.1 17.6 1.0
O B:HOH1260 4.1 13.0 1.0
CD2 B:HIS656 4.1 13.9 1.0
ND1 B:HIS696 4.2 13.0 1.0
CG B:HIS696 4.2 11.6 1.0
ND1 B:HIS660 4.2 13.7 1.0
CG B:HIS660 4.2 13.4 1.0
CB B:ASP697 4.3 13.3 1.0
NE2 B:HIS656 4.3 13.2 1.0
CB B:ASP808 4.5 16.7 1.0
O B:HOH1119 4.8 11.6 1.0
CA B:ASP808 4.8 15.8 1.0
CG2 B:VAL664 4.8 11.4 1.0
O B:ASP808 4.9 18.2 1.0

Zinc binding site 3 out of 4 in 6c7i

Go back to Zinc Binding Sites List in 6c7i
Zinc binding site 3 out of 4 in the Crystal Structure of Human Phosphodiesterase 2A with 1-(2-Chloro-5- Methoxy-Phenyl)-N-Isobutyl-4-Methyl-[1,2,4]Triazolo[4,3- A]Quinoxaline-8-Carboxamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Crystal Structure of Human Phosphodiesterase 2A with 1-(2-Chloro-5- Methoxy-Phenyl)-N-Isobutyl-4-Methyl-[1,2,4]Triazolo[4,3- A]Quinoxaline-8-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn1002

b:18.3
occ:1.00
 OD2 C:ASP697 2.0 13.2 1.0
OD1 C:ASP808 2.1 15.3 1.0
NE2 C:HIS660 2.1 15.8 1.0
NE2 C:HIS696 2.1 13.8 1.0
O C:HOH1193 2.2 14.6 1.0
O C:HOH1103 2.3 15.9 1.0
CG C:ASP808 3.0 15.7 1.0
CD2 C:HIS696 3.1 17.2 1.0
CD2 C:HIS660 3.1 13.2 1.0
CE1 C:HIS660 3.1 14.5 1.0
CG C:ASP697 3.1 15.1 1.0
CE1 C:HIS696 3.1 14.7 1.0
OD2 C:ASP808 3.2 20.4 1.0
OD1 C:ASP697 3.7 12.7 1.0
MG C:MG1003 4.0 13.4 1.0
O C:HOH1169 4.1 18.2 1.0
CD2 C:HIS656 4.1 20.9 1.0
ND1 C:HIS660 4.2 16.4 1.0
O C:HOH1246 4.2 12.9 1.0
CG C:HIS696 4.2 12.2 1.0
ND1 C:HIS696 4.2 12.8 1.0
CG C:HIS660 4.2 15.8 1.0
CB C:ASP697 4.3 13.9 1.0
NE2 C:HIS656 4.3 18.7 1.0
CB C:ASP808 4.4 15.8 1.0
O C:HOH1134 4.7 14.6 1.0
CA C:ASP808 4.8 18.9 1.0
CG2 C:VAL664 4.9 12.5 1.0

Zinc binding site 4 out of 4 in 6c7i

Go back to Zinc Binding Sites List in 6c7i
Zinc binding site 4 out of 4 in the Crystal Structure of Human Phosphodiesterase 2A with 1-(2-Chloro-5- Methoxy-Phenyl)-N-Isobutyl-4-Methyl-[1,2,4]Triazolo[4,3- A]Quinoxaline-8-Carboxamide


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Crystal Structure of Human Phosphodiesterase 2A with 1-(2-Chloro-5- Methoxy-Phenyl)-N-Isobutyl-4-Methyl-[1,2,4]Triazolo[4,3- A]Quinoxaline-8-Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Zn1002

b:17.0
occ:1.00
 OD2 D:ASP697 2.1 14.8 1.0
NE2 D:HIS696 2.1 12.5 1.0
OD1 D:ASP808 2.1 15.5 1.0
NE2 D:HIS660 2.1 17.9 1.0
O D:HOH1184 2.2 13.2 1.0
O D:HOH1144 2.4 18.1 1.0
CD2 D:HIS696 3.0 11.9 1.0
CG D:ASP808 3.0 19.1 1.0
CE1 D:HIS696 3.1 12.9 1.0
CD2 D:HIS660 3.1 14.9 1.0
CG D:ASP697 3.1 13.4 1.0
CE1 D:HIS660 3.2 17.2 1.0
OD2 D:ASP808 3.3 20.0 1.0
OD1 D:ASP697 3.6 11.1 1.0
MG D:MG1003 3.9 12.4 1.0
O D:HOH1175 4.1 15.3 1.0
O D:HOH1251 4.1 12.6 1.0
CD2 D:HIS656 4.2 15.3 1.0
ND1 D:HIS696 4.2 13.5 1.0
CG D:HIS696 4.2 11.3 1.0
ND1 D:HIS660 4.3 14.4 1.0
CG D:HIS660 4.3 15.5 1.0
NE2 D:HIS656 4.3 14.4 1.0
CB D:ASP697 4.3 14.5 1.0
CB D:ASP808 4.5 14.0 1.0
O D:HOH1140 4.7 11.5 1.0
CG2 D:VAL664 4.8 17.8 1.0
CA D:ASP808 4.8 15.8 1.0
O D:ASP808 5.0 15.9 1.0

Reference:

L.Gomez, R.Xu, W.Sinko, B.Selfridge, W.Vernier, K.Ly, R.Truong, M.Metz, T.Marrone, K.Sebring, Y.Yan, B.Appleton, K.Aertgeerts, M.E.Massari, J.G.Breitenbucher. Mathematical and Structural Characterization of Strong Nonadditive Structure-Activity Relationship Caused By Protein Conformational Changes. J. Med. Chem. V. 61 7754 2018.
ISSN: ISSN 1520-4804
PubMed: 30070482
DOI: 10.1021/ACS.JMEDCHEM.8B00713
Page generated: Wed Dec 16 11:34:37 2020

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