Atomistry » Calcium » PDB 3mzo-3ngi » 3ncg
Atomistry »
  Calcium »
    PDB 3mzo-3ngi »
      3ncg »

Calcium in PDB 3ncg: Activated Calcium-Dependent Protein Kinase 1 From Cryptosporidium Parvum (CPCDPK1) in Complex with Bumped Kinase Inhibitor Nm-PP1

Enzymatic activity of Activated Calcium-Dependent Protein Kinase 1 From Cryptosporidium Parvum (CPCDPK1) in Complex with Bumped Kinase Inhibitor Nm-PP1

All present enzymatic activity of Activated Calcium-Dependent Protein Kinase 1 From Cryptosporidium Parvum (CPCDPK1) in Complex with Bumped Kinase Inhibitor Nm-PP1:
2.7.11.17;

Protein crystallography data

The structure of Activated Calcium-Dependent Protein Kinase 1 From Cryptosporidium Parvum (CPCDPK1) in Complex with Bumped Kinase Inhibitor Nm-PP1, PDB code: 3ncg was solved by E.T.Larson, E.A.Merritt, Medical Structural Genomics Of Pathogenicprotozoa (Msgpp), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 33.58 / 2.49
Space group P 1 21 1
Cell size a, b, c (Å), α, β, γ (°) 59.991, 55.968, 81.972, 90.00, 104.78, 90.00
R / Rfree (%) 25 / 30.5

Calcium Binding Sites:

The binding sites of Calcium atom in the Activated Calcium-Dependent Protein Kinase 1 From Cryptosporidium Parvum (CPCDPK1) in Complex with Bumped Kinase Inhibitor Nm-PP1 (pdb code 3ncg). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 3 binding sites of Calcium where determined in the Activated Calcium-Dependent Protein Kinase 1 From Cryptosporidium Parvum (CPCDPK1) in Complex with Bumped Kinase Inhibitor Nm-PP1, PDB code: 3ncg:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in 3ncg

Go back to Calcium Binding Sites List in 3ncg
Calcium binding site 1 out of 3 in the Activated Calcium-Dependent Protein Kinase 1 From Cryptosporidium Parvum (CPCDPK1) in Complex with Bumped Kinase Inhibitor Nm-PP1


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Activated Calcium-Dependent Protein Kinase 1 From Cryptosporidium Parvum (CPCDPK1) in Complex with Bumped Kinase Inhibitor Nm-PP1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca551

b:45.4
occ:1.00
 O A:MET399 2.2 51.6 1.0
OD1 A:ASN395 2.3 46.1 1.0
OD1 A:ASP393 2.4 50.6 1.0
OE1 A:GLU404 2.5 43.6 1.0
OE2 A:GLU404 2.6 37.2 1.0
OD1 A:ASP397 2.7 46.9 1.0
CD A:GLU404 2.9 42.7 1.0
C A:MET399 3.4 51.2 1.0
CG A:ASN395 3.5 41.0 1.0
CG A:ASP397 3.5 46.0 1.0
CG A:ASP393 3.6 50.0 1.0
OD2 A:ASP397 3.8 51.3 1.0
ND2 A:ASN395 4.1 37.8 1.0
CA A:LEU400 4.1 48.0 1.0
N A:ASP401 4.2 48.7 1.0
N A:LEU400 4.2 50.1 1.0
N A:MET399 4.2 51.2 1.0
CA A:ASP393 4.3 51.5 1.0
OD2 A:ASP393 4.4 44.9 1.0
CA A:MET399 4.4 51.7 1.0
CG A:GLU404 4.4 42.9 1.0
CB A:ASP393 4.4 51.1 1.0
N A:ASP397 4.5 42.3 1.0
N A:ASN395 4.6 42.9 1.0
C A:ASP393 4.6 50.9 1.0
CB A:ASN395 4.6 42.7 1.0
CD2 A:LEU400 4.7 39.4 1.0
C A:LEU400 4.7 48.6 1.0
CG A:MET399 4.7 52.9 1.0
N A:ASN396 4.7 44.0 1.0
OD2 A:ASP401 4.8 58.4 1.0
CB A:ASP397 4.8 42.9 1.0
CG A:ASP401 4.9 55.6 1.0
CA A:ASN395 4.9 42.7 1.0
N A:GLY398 5.0 48.0 1.0
N A:THR394 5.0 50.4 1.0
C A:ASN395 5.0 43.9 1.0

Calcium binding site 2 out of 3 in 3ncg

Go back to Calcium Binding Sites List in 3ncg
Calcium binding site 2 out of 3 in the Activated Calcium-Dependent Protein Kinase 1 From Cryptosporidium Parvum (CPCDPK1) in Complex with Bumped Kinase Inhibitor Nm-PP1


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Activated Calcium-Dependent Protein Kinase 1 From Cryptosporidium Parvum (CPCDPK1) in Complex with Bumped Kinase Inhibitor Nm-PP1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca552

b:48.6
occ:1.00
 O A:SER449 2.3 49.0 1.0
OE1 A:GLU454 2.3 57.8 1.0
OD1 A:ASP445 2.3 51.6 1.0
OE2 A:GLU451 2.4 54.2 1.0
OG A:SER447 2.4 51.5 1.0
OE2 A:GLU454 2.5 54.4 1.0
OD1 A:ASP443 2.5 52.0 1.0
CD A:GLU454 2.7 54.5 1.0
CD A:GLU451 3.3 55.1 1.0
CG A:ASP445 3.3 59.6 1.0
CB A:SER447 3.4 57.6 1.0
C A:SER449 3.5 50.3 1.0
OE1 A:GLU451 3.5 56.8 1.0
CG A:ASP443 3.6 62.3 1.0
OD2 A:ASP445 3.7 61.8 1.0
CA A:ASP443 4.0 62.1 1.0
N A:SER447 4.0 62.3 1.0
N A:GLU451 4.1 54.3 1.0
CB A:ASP443 4.2 61.5 1.0
CG A:GLU454 4.2 57.5 1.0
CA A:SER447 4.3 58.7 1.0
N A:MET444 4.3 66.3 1.0
N A:ILE450 4.3 49.2 1.0
N A:ASP445 4.3 65.5 1.0
CA A:ILE450 4.3 49.0 1.0
N A:SER449 4.4 51.6 1.0
C A:ASP443 4.4 64.9 1.0
OD2 A:ASP443 4.5 66.4 1.0
CA A:SER449 4.5 50.7 1.0
CG A:GLU451 4.6 54.7 1.0
CB A:ASP445 4.6 63.2 1.0
N A:GLY446 4.7 64.3 1.0
C A:ILE450 4.7 51.0 1.0
CB A:GLU451 4.8 55.4 1.0
CA A:ASP445 4.8 65.2 1.0
N A:GLY448 5.0 54.9 1.0
C A:SER447 5.0 56.5 1.0

Calcium binding site 3 out of 3 in 3ncg

Go back to Calcium Binding Sites List in 3ncg
Calcium binding site 3 out of 3 in the Activated Calcium-Dependent Protein Kinase 1 From Cryptosporidium Parvum (CPCDPK1) in Complex with Bumped Kinase Inhibitor Nm-PP1


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Activated Calcium-Dependent Protein Kinase 1 From Cryptosporidium Parvum (CPCDPK1) in Complex with Bumped Kinase Inhibitor Nm-PP1 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Ca553

b:54.2
occ:0.50
 OD1 A:ASP479 2.4 0.1 1.0
OD1 A:ASP481 2.4 0.8 1.0
O A:LYS485 2.4 0.1 1.0
OE2 A:GLU490 2.6 0.3 1.0
OG A:SER483 2.6 0.3 1.0
OE1 A:GLU490 2.6 0.8 1.0
CD A:GLU490 3.0 0.6 1.0
CG A:ASP481 3.5 0.1 1.0
C A:LYS485 3.6 0.9 1.0
CG A:ASP479 3.6 0.2 1.0
CA A:ILE486 3.7 0.3 1.0
CB A:SER483 3.8 0.2 1.0
N A:SER487 3.8 0.7 1.0
OD2 A:ASP481 3.8 0.3 1.0
N A:ILE486 4.1 0.1 1.0
C A:ILE486 4.1 0.5 1.0
CA A:ASP479 4.3 0.8 1.0
OD2 A:ASP479 4.5 0.4 1.0
CB A:ASP479 4.5 0.2 1.0
CG A:GLU490 4.5 0.3 1.0
N A:SER483 4.6 0.9 1.0
CB A:SER487 4.6 0.4 1.0
N A:LYS480 4.8 0.3 1.0
CB A:ASP481 4.8 0.8 1.0
C A:ASP479 4.8 0.5 1.0
CA A:SER483 4.8 0.1 1.0
CA A:LYS485 4.8 0.1 1.0
N A:ASP481 4.8 0.4 1.0
CA A:SER487 4.9 1.0 1.0
N A:LYS485 4.9 0.4 1.0
CB A:ILE486 4.9 0.9 1.0

Reference:

R.C.Murphy, K.K.Ojo, E.T.Larson, A.Castellanos-Gonzalez, B.G.Perera, K.R.Keyloun, J.E.Kim, J.G.Bhandari, N.R.Muller, C.L.Verlinde, A.C.White, E.A.Merritt, W.C.Van Voorhis, D.J.Maly. Discovery of Potent and Selective Inhibitors of Calcium-Dependent Protein Kinase 1 (CDPK1) From C. Parvum and T. Gondii. Acs Med Chem Lett V. 1 331 2010.
ISSN: ISSN 1948-5875
PubMed: 21116453
DOI: 10.1021/ML100096T
Page generated: Sat Dec 12 04:21:55 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