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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

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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

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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

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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

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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

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