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Chlorine in PDB 6s7h: Human CD73 (5'-Nucleotidase) in Complex with PSB12489 (An Aopcp Derivative) in the Closed State

Enzymatic activity of Human CD73 (5'-Nucleotidase) in Complex with PSB12489 (An Aopcp Derivative) in the Closed State

All present enzymatic activity of Human CD73 (5'-Nucleotidase) in Complex with PSB12489 (An Aopcp Derivative) in the Closed State:
3.1.3.5;

Protein crystallography data

The structure of Human CD73 (5'-Nucleotidase) in Complex with PSB12489 (An Aopcp Derivative) in the Closed State, PDB code: 6s7h was solved by J.Pippel, N.Strater, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 29.20 / 1.85
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 53.830, 95.800, 233.590, 90.00, 90.00, 90.00
R / Rfree (%) 18.1 / 19.9

Other elements in 6s7h:

The structure of Human CD73 (5'-Nucleotidase) in Complex with PSB12489 (An Aopcp Derivative) in the Closed State also contains other interesting chemical elements:

Zinc (Zn) 2 atoms
Calcium (Ca) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Human CD73 (5'-Nucleotidase) in Complex with PSB12489 (An Aopcp Derivative) in the Closed State (pdb code 6s7h). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Human CD73 (5'-Nucleotidase) in Complex with PSB12489 (An Aopcp Derivative) in the Closed State, PDB code: 6s7h:

Chlorine binding site 1 out of 1 in 6s7h

Go back to Chlorine Binding Sites List in 6s7h
Chlorine binding site 1 out of 1 in the Human CD73 (5'-Nucleotidase) in Complex with PSB12489 (An Aopcp Derivative) in the Closed State


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Human CD73 (5'-Nucleotidase) in Complex with PSB12489 (An Aopcp Derivative) in the Closed State within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl604

b:66.4
occ:1.00
 CL2 A:KYW604 0.0 66.4 1.0
C2 A:KYW604 1.7 58.2 1.0
N3 A:KYW604 2.6 52.8 1.0
N1 A:KYW604 2.6 56.9 1.0
HD22 A:ASN390 2.6 39.5 1.0
HB3 A:PHE500 3.0 50.9 1.0
HB2 A:PHE500 3.3 53.3 1.0
HA3 A:GLY393 3.4 42.0 1.0
CB A:PHE500 3.5 52.4 1.0
HD2 A:PHE500 3.6 48.6 1.0
ND2 A:ASN390 3.6 38.7 1.0
CG A:PHE500 3.7 51.7 1.0
CD2 A:PHE500 3.8 50.1 1.0
O A:HOH724 3.8 49.5 1.0
OD1 A:ASN390 3.8 42.5 1.0
HB3 A:PRO498 3.8 49.6 1.0
C4 A:KYW604 3.8 51.7 1.0
HD2 A:PHE417 3.8 51.4 1.0
O A:HOH737 3.8 54.5 1.0
O A:HOH989 3.8 53.3 1.0
C6 A:KYW604 3.8 57.7 1.0
HA2 A:GLY393 3.9 41.5 1.0
HB2 A:PRO498 3.9 49.6 1.0
O A:HOH869 4.1 67.1 1.0
HG2 A:PRO498 4.1 49.3 1.0
CA A:GLY393 4.1 41.1 1.0
CG A:ASN390 4.1 49.8 1.0
CB A:PRO498 4.3 49.5 1.0
HD21 A:ASN390 4.3 38.5 1.0
H1 A:KYW604 4.4 63.1 1.0
C5 A:KYW604 4.4 55.3 1.0
CD1 A:PHE500 4.5 55.0 1.0
CD2 A:PHE417 4.5 51.0 1.0
HE2 A:PHE417 4.5 50.1 1.0
CE2 A:PHE500 4.6 51.2 1.0
CG A:PRO498 4.7 51.4 1.0
H A:PHE500 4.7 55.6 1.0
N6 A:KYW604 4.9 62.1 1.0
H1' A:KYW604 4.9 40.8 1.0
CE2 A:PHE417 4.9 51.2 1.0
HD1 A:PHE500 5.0 57.1 1.0
HG3 A:PRO498 5.0 50.2 1.0
C20 A:KYW604 5.0 63.0 1.0
CA A:PHE500 5.0 53.9 1.0
H A:GLY393 5.0 38.6 1.0

Reference:

S.Bhattarai, J.Pippel, A.Meyer, M.Freundlieb, C.Schmies, A.Abdelrahman, A.Fiene, S.Y.Lee, H.Zimmermann, A.El-Tayeb, G.G.Yegutkin, N.Strater, C.E.Muller. X-Ray Co-Crystal Structure Guides the Way to Subnanomolar Competitive Ecto-5'-Nucleotidase (CD73) Inhibitors For Cancer Immunotherapy Adv Ther 2019.
DOI: 10.1002/ADTP.201900075
Page generated: Mon Jul 29 14:50:24 2024

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