Atomistry » Zinc » PDB 4aap-4ar9 » 4aoj
Atomistry »
  Zinc »
    PDB 4aap-4ar9 »
      4aoj »

Zinc in PDB 4aoj: Human Trka in Complex with the Inhibitor Az-23

Enzymatic activity of Human Trka in Complex with the Inhibitor Az-23

All present enzymatic activity of Human Trka in Complex with the Inhibitor Az-23:
2.7.10.1;

Protein crystallography data

The structure of Human Trka in Complex with the Inhibitor Az-23, PDB code: 4aoj was solved by T.Wang, M.L.Lamb, M.H.Block, A.M.Davies, Y.Han, E.Hoffmann, S.Ioannidis, J.A.Josey, Z.Liu, P.D.Lyne, T.Macintyre, P.J.Mohr, C.A.Omer, T.Sjogren, K.Thress, B.Wang, H.Wang, D.Yu, H.Zhang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 40.00 / 2.75
Space group I 2 2 2
Cell size a, b, c (Å), α, β, γ (°) 130.727, 158.419, 152.577, 90.00, 90.00, 90.00
R / Rfree (%) 22 / 24.2

Other elements in 4aoj:

The structure of Human Trka in Complex with the Inhibitor Az-23 also contains other interesting chemical elements:

Fluorine (F) 3 atoms
Chlorine (Cl) 3 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the Human Trka in Complex with the Inhibitor Az-23 (pdb code 4aoj). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 6 binding sites of Zinc where determined in the Human Trka in Complex with the Inhibitor Az-23, PDB code: 4aoj:
Jump to Zinc binding site number: 1; 2; 3; 4; 5; 6;

Zinc binding site 1 out of 6 in 4aoj

Go back to Zinc Binding Sites List in 4aoj
Zinc binding site 1 out of 6 in the Human Trka in Complex with the Inhibitor Az-23


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Human Trka in Complex with the Inhibitor Az-23 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn1790

b:53.1
occ:1.00
 NE2 A:HIS504 1.9 48.1 1.0
OE1 A:GLU581 1.9 64.3 1.0
SG A:CYS579 2.4 53.2 1.0
CD A:GLU581 2.7 72.8 1.0
CE1 A:HIS504 2.7 49.4 1.0
OE2 A:GLU581 2.9 68.5 1.0
CD2 A:HIS504 3.1 49.2 1.0
CB A:CYS579 3.4 48.2 1.0
ND1 A:HIS504 3.9 51.0 1.0
O A:ILE505 3.9 51.7 1.0
CG A:HIS504 4.1 50.5 1.0
CG A:GLU581 4.1 61.3 1.0
CA A:CYS579 4.1 47.9 1.0
O A:GLU581 4.3 57.8 1.0
CA A:LYS506 4.7 49.3 1.0
N A:ARG507 4.8 46.2 1.0
C A:ILE505 4.8 50.8 1.0
C A:CYS579 4.8 49.1 1.0
NE A:ARG507 4.8 48.8 1.0
N A:GLU581 4.9 55.9 1.0

Zinc binding site 2 out of 6 in 4aoj

Go back to Zinc Binding Sites List in 4aoj
Zinc binding site 2 out of 6 in the Human Trka in Complex with the Inhibitor Az-23


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Human Trka in Complex with the Inhibitor Az-23 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn1791

b:58.3
occ:1.00
 NZ A:LYS523 2.1 52.2 1.0
OE1 A:GLU515 2.1 49.6 1.0
OE2 A:GLU518 2.8 67.2 1.0
CD A:GLU515 2.8 55.5 1.0
OE2 A:GLU515 2.9 68.3 1.0
CD A:GLU518 2.9 76.2 1.0
CE A:LYS523 3.3 53.2 1.0
CG A:GLU518 3.4 62.5 1.0
OE1 A:GLU518 3.5 79.5 1.0
CD A:LYS523 4.1 52.1 1.0
CG A:GLU515 4.3 39.6 1.0
CG A:LYS523 4.4 48.5 1.0
CB A:GLU518 4.9 58.4 1.0

Zinc binding site 3 out of 6 in 4aoj

Go back to Zinc Binding Sites List in 4aoj
Zinc binding site 3 out of 6 in the Human Trka in Complex with the Inhibitor Az-23


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Human Trka in Complex with the Inhibitor Az-23 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn1792

b:56.5
occ:1.00
 NE2 B:HIS504 1.9 49.1 1.0
SG B:CYS579 2.2 52.4 1.0
SG A:CYS501 2.2 66.1 1.0
CE1 B:HIS504 2.8 50.8 1.0
OE1 B:GLU581 2.9 74.7 1.0
CD2 B:HIS504 3.0 51.4 1.0
CB A:CYS501 3.2 64.0 1.0
CB B:CYS579 3.3 50.5 1.0
O B:ILE505 3.8 47.4 1.0
CD B:GLU581 3.9 90.9 1.0
ND1 B:HIS504 4.0 51.8 1.0
CB B:GLU581 4.0 62.4 1.0
O B:GLU581 4.1 62.4 1.0
CG B:HIS504 4.1 52.5 1.0
CA B:CYS579 4.2 50.5 1.0
CA A:CYS501 4.5 63.6 1.0
CG B:GLU581 4.5 66.7 1.0
N B:ARG507 4.5 43.5 1.0
CA B:LYS506 4.6 45.5 1.0
C B:ILE505 4.7 47.4 1.0
N B:GLU581 4.8 59.8 1.0
CA B:GLU581 4.8 61.3 1.0
C B:GLU581 4.8 61.1 1.0
OE2 B:GLU581 4.9 97.9 1.0
NE B:ARG507 4.9 42.6 1.0
C B:CYS579 5.0 52.1 1.0

Zinc binding site 4 out of 6 in 4aoj

Go back to Zinc Binding Sites List in 4aoj
Zinc binding site 4 out of 6 in the Human Trka in Complex with the Inhibitor Az-23


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Human Trka in Complex with the Inhibitor Az-23 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn1793

b:58.6
occ:1.00
 NZ B:LYS523 1.9 48.8 1.0
OE2 B:GLU515 2.0 47.2 1.0
CD2 A:HIS645 2.6 51.5 1.0
CG A:HIS645 2.7 47.6 1.0
OE2 B:GLU518 2.8 70.5 1.0
CD B:GLU518 2.8 81.4 1.0
CD B:GLU515 2.8 47.9 1.0
NE2 A:HIS645 2.9 54.1 1.0
ND1 A:HIS645 3.0 53.6 1.0
OE1 B:GLU515 3.0 55.0 1.0
CE1 A:HIS645 3.1 55.3 1.0
CG B:GLU518 3.2 63.6 1.0
CE B:LYS523 3.2 50.8 1.0
CB A:HIS645 3.3 41.8 1.0
OE1 B:GLU518 3.3 82.7 1.0
CD B:LYS523 3.9 51.0 1.0
CG B:LYS523 4.2 48.8 1.0
CG B:GLU515 4.3 40.5 1.0
CB B:GLU518 4.7 60.8 1.0
CA A:HIS645 4.8 41.0 1.0

Zinc binding site 5 out of 6 in 4aoj

Go back to Zinc Binding Sites List in 4aoj
Zinc binding site 5 out of 6 in the Human Trka in Complex with the Inhibitor Az-23


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 5 of Human Trka in Complex with the Inhibitor Az-23 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn1790

b:52.9
occ:1.00
 NE2 C:HIS504 1.8 53.9 1.0
OE2 C:GLU581 2.2 63.2 1.0
SG C:CYS579 2.2 51.3 1.0
SG B:CYS501 2.4 66.6 1.0
CE1 C:HIS504 2.8 55.2 1.0
CD2 C:HIS504 2.9 55.4 1.0
CD C:GLU581 3.1 75.5 1.0
CB C:CYS579 3.2 46.1 1.0
CB B:CYS501 3.3 65.9 1.0
OE1 C:GLU581 3.5 76.2 1.0
O C:ILE505 3.9 49.3 1.0
ND1 C:HIS504 3.9 55.1 1.0
CG C:HIS504 4.0 54.2 1.0
CA C:CYS579 4.1 45.8 1.0
O C:GLU581 4.5 56.8 1.0
CG C:GLU581 4.5 60.6 1.0
CA C:LYS506 4.5 46.8 1.0
CA B:CYS501 4.5 65.7 1.0
C C:ILE505 4.7 49.7 1.0
N C:ARG507 4.8 43.0 1.0
C C:CYS579 4.8 46.4 1.0
NE C:ARG507 4.8 45.7 1.0
N C:GLU581 4.9 53.9 1.0
N C:LYS506 5.0 47.8 1.0

Zinc binding site 6 out of 6 in 4aoj

Go back to Zinc Binding Sites List in 4aoj
Zinc binding site 6 out of 6 in the Human Trka in Complex with the Inhibitor Az-23


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 6 of Human Trka in Complex with the Inhibitor Az-23 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn1791

b:64.3
occ:1.00
 OE2 C:GLU515 2.0 41.8 1.0
NZ C:LYS523 2.3 62.7 1.0
CD C:GLU515 2.8 43.3 1.0
OE2 C:GLU518 2.8 80.7 1.0
OE1 C:GLU515 2.9 47.6 1.0
CG B:HIS645 2.9 51.8 1.0
CD C:GLU518 2.9 88.0 1.0
CD2 B:HIS645 3.1 58.0 1.0
ND1 B:HIS645 3.1 56.0 1.0
CG C:GLU518 3.2 64.5 1.0
NE2 B:HIS645 3.3 62.3 1.0
CE1 B:HIS645 3.3 58.3 1.0
CB B:HIS645 3.4 45.1 1.0
OE1 C:GLU518 3.5 88.1 1.0
CE C:LYS523 3.7 60.0 1.0
CD C:LYS523 4.2 58.2 1.0
CG C:GLU515 4.2 38.8 1.0
CG C:LYS523 4.4 52.5 1.0
CB C:GLU518 4.7 60.7 1.0
CA B:HIS645 4.9 43.6 1.0

Reference:

T.Wang, M.L.Lamb, M.H.Block, A.M.Davies, Y.Han, E.Hoffmann, S.Ioannidis, J.A.Josey, Z.Liu, P.D.Lyne, T.Macintyre, P.J.Mohr, C.A.Omer, T.Sjogren, K.Thress, B.Wang, H.Wang, D.Yu, H.Zhang. Discovery of Disubstituted Imidazo[4,5-B]Pyridines and Purines As Potent Trka Inhibitors Acs Med.Chem.Lett. V. 3 705 2012.
ISSN: ISSN 1948-5875
PubMed: 24900538
DOI: 10.1021/ML300074J
Page generated: Sat Oct 26 19:18:29 2024

Last articles

Zn in 9JPJ
Zn in 9JP7
Zn in 9JPK
Zn in 9JPL
Zn in 9GN6
Zn in 9GN7
Zn in 9GKU
Zn in 9GKW
Zn in 9GKX
Zn in 9GL0
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy