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Zinc in PDB 3znr: HDAC7 Bound with Inhibitor TMP269

Enzymatic activity of HDAC7 Bound with Inhibitor TMP269

All present enzymatic activity of HDAC7 Bound with Inhibitor TMP269:
3.5.1.98;

Protein crystallography data

The structure of HDAC7 Bound with Inhibitor TMP269, PDB code: 3znr was solved by M.Lobera, K.Madauss, D.Pohlhaus, R.Trump, M.Nolan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 70.49 / 2.40
Space group P 32
Cell size a, b, c (Å), α, β, γ (°) 81.393, 81.393, 149.265, 90.00, 90.00, 120.00
R / Rfree (%) 21.235 / 24.102

Other elements in 3znr:

The structure of HDAC7 Bound with Inhibitor TMP269 also contains other interesting chemical elements:

Fluorine (F) 3 atoms
Potassium (K) 6 atoms

Zinc Binding Sites:

The binding sites of Zinc atom in the HDAC7 Bound with Inhibitor TMP269 (pdb code 3znr). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 6 binding sites of Zinc where determined in the HDAC7 Bound with Inhibitor TMP269, PDB code: 3znr:
Jump to Zinc binding site number: 1; 2; 3; 4; 5; 6;

Zinc binding site 1 out of 6 in 3znr

Go back to Zinc Binding Sites List in 3znr
Zinc binding site 1 out of 6 in the HDAC7 Bound with Inhibitor TMP269


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of HDAC7 Bound with Inhibitor TMP269 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn101

b:28.7
occ:1.00
OD2 A:ASP801 1.9 22.4 1.0
OD1 A:ASP707 2.1 21.7 1.0
ND1 A:HIS709 2.1 20.8 1.0
O09 A:NU91000 2.7 69.2 1.0
OD2 A:ASP707 2.7 21.1 1.0
CG A:ASP707 2.7 21.5 1.0
F04 A:NU91000 3.0 69.8 1.0
CE1 A:HIS709 3.0 21.3 1.0
CG A:ASP801 3.0 22.7 1.0
C05 A:NU91000 3.1 69.3 1.0
CG A:HIS709 3.2 20.9 1.0
N08 A:NU91000 3.3 69.2 1.0
OD1 A:ASP801 3.5 23.1 1.0
CB A:HIS709 3.6 21.0 1.0
C02 A:NU91000 3.6 69.5 1.0
N06 A:NU91000 3.8 69.3 1.0
N A:HIS709 3.9 21.1 1.0
C07 A:NU91000 3.9 69.1 1.0
NE2 A:HIS709 4.1 21.6 1.0
CD2 A:HIS709 4.2 20.9 1.0
CB A:ASP707 4.2 21.5 1.0
CA A:GLY841 4.2 22.8 1.0
CG1 A:VAL708 4.3 21.1 1.0
CB A:ASP801 4.3 22.6 1.0
NE2 A:HIS669 4.3 19.1 1.0
CA A:HIS709 4.4 21.0 1.0
N A:VAL708 4.4 21.3 1.0
F01 A:NU91000 4.4 69.5 1.0
NE2 A:HIS670 4.6 20.5 1.0
F03 A:NU91000 4.6 69.3 1.0
CE1 A:HIS669 4.7 19.1 1.0
N A:GLY841 4.7 22.7 1.0
C A:ASP707 4.9 21.5 1.0
C A:VAL708 4.9 21.1 1.0
CA A:ASP707 5.0 21.5 1.0
C10 A:NU91000 5.0 68.9 1.0

Zinc binding site 2 out of 6 in 3znr

Go back to Zinc Binding Sites List in 3znr
Zinc binding site 2 out of 6 in the HDAC7 Bound with Inhibitor TMP269


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of HDAC7 Bound with Inhibitor TMP269 within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Zn102

b:24.3
occ:1.00
NE2 A:HIS541 2.0 24.2 1.0
SG A:CYS535 2.1 25.0 1.0
SG A:CYS618 2.3 24.9 1.0
SG A:CYS533 2.4 24.2 1.0
CD2 A:HIS541 3.0 24.1 1.0
CE1 A:HIS541 3.0 24.2 1.0
CB A:CYS535 3.2 25.6 1.0
CB A:CYS533 3.3 24.4 1.0
CB A:CYS618 3.4 24.9 1.0
ND1 A:HIS541 4.1 24.2 1.0
CG A:HIS541 4.1 24.4 1.0
N A:CYS535 4.2 25.4 1.0
CA A:CYS535 4.3 25.6 1.0
NE A:ARG540 4.4 26.5 1.0
CA A:CYS533 4.7 24.4 1.0
N A:GLY620 4.7 24.5 1.0
CA A:CYS618 4.8 24.9 1.0
NH2 A:ARG540 4.9 26.7 1.0
C A:CYS533 5.0 24.6 1.0
CA A:GLY620 5.0 24.4 1.0
C A:CYS618 5.0 24.8 1.0

Zinc binding site 3 out of 6 in 3znr

Go back to Zinc Binding Sites List in 3znr
Zinc binding site 3 out of 6 in the HDAC7 Bound with Inhibitor TMP269


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of HDAC7 Bound with Inhibitor TMP269 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn101

b:32.0
occ:1.00
OD2 B:ASP801 1.9 20.5 1.0
OD1 B:ASP707 2.0 19.9 1.0
ND1 B:HIS709 2.1 19.2 1.0
CG B:ASP707 2.7 19.7 1.0
OD2 B:ASP707 2.7 19.2 1.0
CE1 B:HIS709 2.9 19.9 1.0
CG B:ASP801 3.0 21.0 1.0
CG B:HIS709 3.2 19.7 1.0
OD1 B:ASP801 3.5 21.0 1.0
CB B:HIS709 3.6 19.7 1.0
N B:HIS709 3.9 19.7 1.0
NE2 B:HIS709 4.1 20.1 1.0
CA B:GLY841 4.2 22.5 1.0
NE2 B:HIS669 4.2 20.7 1.0
CB B:ASP707 4.2 19.6 1.0
CG1 B:VAL708 4.2 19.2 1.0
CD2 B:HIS709 4.2 19.9 1.0
CB B:ASP801 4.3 21.1 1.0
N B:VAL708 4.4 19.6 1.0
CA B:HIS709 4.4 19.8 1.0
NE2 B:HIS670 4.5 22.2 1.0
CE1 B:HIS669 4.6 20.5 1.0
N B:GLY841 4.6 22.5 1.0
C B:ASP707 4.9 19.6 1.0
C B:VAL708 4.9 19.6 1.0
CA B:ASP707 5.0 19.7 1.0

Zinc binding site 4 out of 6 in 3znr

Go back to Zinc Binding Sites List in 3znr
Zinc binding site 4 out of 6 in the HDAC7 Bound with Inhibitor TMP269


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of HDAC7 Bound with Inhibitor TMP269 within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Zn102

b:19.5
occ:1.00
NE2 B:HIS541 2.1 21.9 1.0
SG B:CYS618 2.1 26.0 1.0
SG B:CYS535 2.2 24.1 1.0
SG B:CYS533 2.4 23.6 1.0
CD2 B:HIS541 3.0 22.1 1.0
CB B:CYS535 3.0 24.4 1.0
CE1 B:HIS541 3.1 22.1 1.0
CB B:CYS618 3.3 26.4 1.0
CB B:CYS533 3.3 24.0 1.0
NE B:ARG540 4.1 25.4 1.0
N B:CYS535 4.1 24.3 1.0
CA B:CYS535 4.2 24.4 1.0
CG B:HIS541 4.2 22.6 1.0
ND1 B:HIS541 4.2 22.4 1.0
CD B:ARG540 4.4 25.1 1.0
CA B:CYS618 4.6 26.3 1.0
CA B:CYS533 4.7 24.1 1.0
N B:GLY620 4.8 25.7 1.0
C B:CYS618 4.9 26.2 1.0
CA B:GLY620 4.9 25.6 1.0
C B:CYS533 5.0 24.2 1.0
C B:CYS535 5.0 24.5 1.0

Zinc binding site 5 out of 6 in 3znr

Go back to Zinc Binding Sites List in 3znr
Zinc binding site 5 out of 6 in the HDAC7 Bound with Inhibitor TMP269


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 5 of HDAC7 Bound with Inhibitor TMP269 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn101

b:27.2
occ:1.00
OD2 C:ASP801 1.9 23.2 1.0
ND1 C:HIS709 2.0 20.8 1.0
OD1 C:ASP707 2.2 21.8 1.0
OD2 C:ASP707 2.6 21.7 1.0
CG C:ASP707 2.8 21.6 1.0
CE1 C:HIS709 2.9 20.8 1.0
CG C:HIS709 3.1 20.6 1.0
CG C:ASP801 3.1 23.5 1.0
CB C:HIS709 3.5 20.5 1.0
OD1 C:ASP801 3.6 23.5 1.0
N C:HIS709 3.8 20.6 1.0
NE2 C:HIS709 4.0 20.9 1.0
CD2 C:HIS709 4.1 20.8 1.0
CA C:GLY841 4.2 24.5 1.0
CG1 C:VAL708 4.2 20.9 1.0
NE2 C:HIS669 4.2 21.6 1.0
CB C:ASP707 4.3 21.5 1.0
CA C:HIS709 4.3 20.5 1.0
CB C:ASP801 4.3 23.6 1.0
N C:VAL708 4.4 21.1 1.0
CE1 C:HIS669 4.5 21.6 1.0
NE2 C:HIS670 4.6 21.2 1.0
N C:GLY841 4.6 24.5 1.0
C C:VAL708 4.8 20.8 1.0
C C:ASP707 4.9 21.3 1.0

Zinc binding site 6 out of 6 in 3znr

Go back to Zinc Binding Sites List in 3znr
Zinc binding site 6 out of 6 in the HDAC7 Bound with Inhibitor TMP269


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 6 of HDAC7 Bound with Inhibitor TMP269 within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Zn102

b:21.1
occ:1.00
SG C:CYS535 2.0 22.4 1.0
NE2 C:HIS541 2.1 23.4 1.0
SG C:CYS533 2.4 22.5 1.0
SG C:CYS618 2.5 23.6 1.0
CE1 C:HIS541 3.0 23.5 1.0
CD2 C:HIS541 3.0 23.5 1.0
CB C:CYS535 3.2 22.7 1.0
CB C:CYS533 3.3 22.6 1.0
CB C:CYS618 3.4 23.9 1.0
ND1 C:HIS541 4.1 23.6 1.0
CG C:HIS541 4.2 23.7 1.0
N C:CYS535 4.2 22.7 1.0
CA C:CYS535 4.3 22.7 1.0
CD C:ARG540 4.4 25.0 1.0
NE C:ARG540 4.5 25.4 1.0
CG C:ARG540 4.7 24.6 1.0
CA C:CYS533 4.7 22.6 1.0
CA C:CYS618 4.8 23.9 1.0
N C:GLY620 5.0 24.3 1.0
CG1 C:ILE628 5.0 23.9 1.0
C C:CYS533 5.0 22.6 1.0
C C:CYS535 5.0 22.8 1.0

Reference:

M.Lobera, K.P.Madauss, D.T.Pohlhaus, Q.G.Wright, M.Trocha, D.R.Schmidt, E.Baloglu, R.P.Trump, M.S.Head, G.A.Hofmann, M.Murray-Thompson, B.Schwartz, S.Chakravorty, Z.Wu, P.K.Mander, L.Kruidenier, R.A.Reid, W.Burkhart, B.J.Turunen, J.X.Rong, C.Wagner, M.B.Moyer, C.Wells, X.Hong, J.T.Moore, J.D.Williams, D.Soler, S.Ghosh, M.A.Nolan. Selective Class Iia Histone Deacetylase Inhibition Via A Non-Chelating Zinc Binding Group Nat.Chem.Biol. V. 9 319 2013.
ISSN: ISSN 1552-4450
PubMed: 23524983
DOI: 10.1038/NCHEMBIO.1223
Page generated: Sat Oct 26 18:30:41 2024

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