Zinc in PDB 5ttf: Crystal Structure of Catalytic Domain of G9A with MS012

All present enzymatic activity of Crystal Structure of Catalytic Domain of G9A with MS012:
2.1.1.43;

The structure of Crystal Structure of Catalytic Domain of G9A with MS012, PDB code: 5ttf was solved by A.Dong, H.Zeng, J.Liu, Y.Xiong, N.Babault, J.Jin, W.Tempel, C.Bountra, C.H.Arrowsmith, A.M.Edwards, H.Wu, P.J.Brown, Structural Genomicsconsortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.01 / 1.72
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	56.846, 67.749, 77.845, 92.09, 90.05, 91.80
R / Rfree (%)	20.7 / 24.7

The structure of Crystal Structure of Catalytic Domain of G9A with MS012 also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 16;

Binding sites:

The binding sites of Zinc atom in the Crystal Structure of Catalytic Domain of G9A with MS012 (pdb code 5ttf). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 16 binding sites of Zinc where determined in the Crystal Structure of Catalytic Domain of G9A with MS012, PDB code: 5ttf:
Jump to Zinc binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Zinc binding site 1 out of 16 in the Crystal Structure of Catalytic Domain of G9A with MS012


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of Catalytic Domain of G9A with MS012 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1501 b:24.9 occ:1.00 SG A:CYS987 2.3 27.9 1.0 SG A:CYS1021 2.3 23.5 1.0 SG A:CYS1017 2.3 25.4 1.0 SG A:CYS974 2.4 25.8 1.0 CB A:CYS1017 3.2 25.0 1.0 CB A:CYS974 3.3 25.8 1.0 CB A:CYS1021 3.3 24.9 1.0 CB A:CYS987 3.4 28.3 1.0 N A:CYS974 3.5 26.5 1.0 CA A:CYS1017 3.6 24.5 1.0 ZN A:ZN1503 3.8 26.0 1.0 ZN A:ZN1502 3.9 24.5 1.0 CA A:CYS974 4.0 27.0 1.0 SG A:CYS1023 4.3 23.6 1.0 SG A:CYS985 4.4 26.4 1.0 C A:HIS973 4.5 26.3 1.0 N A:CYS1017 4.5 23.1 1.0 N A:ASN1018 4.6 21.7 1.0 CA A:CYS1021 4.6 24.3 1.0 CA A:HIS973 4.6 29.5 1.0 CA A:CYS987 4.6 27.7 1.0 C A:CYS1017 4.7 23.3 1.0 N A:CYS987 4.7 27.9 1.0 SG A:CYS980 4.7 25.6 1.0 C A:CYS974 4.8 28.2 1.0 O A:CYS974 4.9 28.6 1.0 ND2 A:ASN1029 5.0 23.9 1.0 O A:HOH1687 5.0 29.1 1.0

Zinc binding site 2 out of 16 in the Crystal Structure of Catalytic Domain of G9A with MS012


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Crystal Structure of Catalytic Domain of G9A with MS012 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1502 b:24.5 occ:1.00 SG A:CYS1023 2.3 23.6 1.0 SG A:CYS1027 2.3 27.4 1.0 SG A:CYS1017 2.4 25.4 1.0 SG A:CYS980 2.4 25.6 1.0 CB A:CYS1017 3.2 25.0 1.0 CB A:CYS1023 3.2 24.8 1.0 CB A:CYS1027 3.3 26.3 1.0 CB A:CYS980 3.3 26.1 1.0 ZN A:ZN1503 3.8 26.0 1.0 ZN A:ZN1501 3.9 24.9 1.0 SG A:CYS974 4.0 25.8 1.0 NE A:ARG1030 4.4 23.1 1.0 NH2 A:ARG1030 4.4 26.1 1.0 CB A:ASN1029 4.5 23.6 1.0 CA A:CYS1017 4.7 24.5 1.0 CA A:CYS1023 4.7 24.4 1.0 CA A:CYS980 4.7 26.9 1.0 O A:TRP1024 4.7 22.7 1.0 CA A:CYS1027 4.7 28.6 1.0 CZ A:ARG1030 4.8 23.7 1.0 N A:CYS980 4.9 23.8 1.0 N A:ASN1029 5.0 25.2 1.0

Zinc binding site 3 out of 16 in the Crystal Structure of Catalytic Domain of G9A with MS012


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Crystal Structure of Catalytic Domain of G9A with MS012 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1503 b:26.0 occ:1.00 SG A:CYS980 2.3 25.6 1.0 SG A:CYS985 2.3 26.4 1.0 SG A:CYS976 2.4 26.3 1.0 SG A:CYS974 2.4 25.8 1.0 CB A:CYS974 3.1 25.8 1.0 CB A:CYS985 3.2 28.4 1.0 CB A:CYS976 3.2 28.6 1.0 CB A:CYS980 3.3 26.1 1.0 ZN A:ZN1502 3.8 24.5 1.0 ZN A:ZN1501 3.8 24.9 1.0 CA A:CYS985 3.9 29.4 1.0 CA A:CYS980 4.0 26.9 1.0 SG A:CYS1017 4.0 25.4 1.0 N A:CYS976 4.4 29.8 1.0 CA A:CYS976 4.4 29.3 1.0 CA A:CYS974 4.6 27.0 1.0 C A:CYS985 4.7 30.1 1.0 O A:HOH1658 4.7 33.7 1.0 SG A:CYS1023 4.8 23.6 1.0 N A:CYS980 4.8 23.8 1.0 O A:HOH1705 4.9 26.2 1.0 N A:LEU986 4.9 29.5 1.0 CB A:CYS1023 5.0 24.8 1.0

Zinc binding site 4 out of 16 in the Crystal Structure of Catalytic Domain of G9A with MS012


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Crystal Structure of Catalytic Domain of G9A with MS012 within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn1504 b:30.4 occ:1.00 SG A:CYS1115 2.3 30.8 1.0 SG A:CYS1168 2.3 28.0 1.0 SG A:CYS1175 2.3 29.8 1.0 SG A:CYS1170 2.3 31.0 1.0 CB A:CYS1175 3.3 31.8 1.0 CB A:CYS1168 3.3 27.3 1.0 CB A:CYS1115 3.4 31.0 1.0 CB A:CYS1170 3.4 31.8 1.0 CA A:CYS1175 3.7 32.6 1.0 O A:HOH1720 3.8 39.2 1.0 N A:CYS1170 4.1 30.8 1.0 N A:CYS1115 4.2 31.7 1.0 CA A:CYS1170 4.3 32.1 1.0 N A:LYS1176 4.3 34.7 1.0 CA A:CYS1115 4.4 32.3 1.0 NE2 A:HIS1113 4.4 27.6 1.0 C A:CYS1175 4.4 34.2 1.0 CD2 A:HIS1113 4.5 26.1 1.0 CA A:CYS1168 4.6 28.0 1.0 N A:HIS1177 4.6 31.2 1.0 C A:CYS1168 4.7 30.4 1.0 O A:CYS1168 4.9 30.3 1.0 N A:CYS1175 4.9 34.9 1.0 CB A:HIS1177 4.9 28.7 1.0 N A:GLY1171 4.9 36.0 1.0 C A:CYS1170 5.0 35.1 1.0

Zinc binding site 5 out of 16 in the Crystal Structure of Catalytic Domain of G9A with MS012


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 5 of Crystal Structure of Catalytic Domain of G9A with MS012 within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn1501 b:22.5 occ:1.00 SG B:CYS1021 2.3 20.4 1.0 SG B:CYS987 2.3 22.2 1.0 SG B:CYS1017 2.3 20.4 1.0 SG B:CYS974 2.4 21.9 1.0 CB B:CYS1017 3.2 20.5 1.0 CB B:CYS1021 3.3 20.6 1.0 CB B:CYS974 3.3 22.9 1.0 CB B:CYS987 3.4 23.4 1.0 CA B:CYS1017 3.5 20.0 1.0 N B:CYS974 3.6 24.3 1.0 ZN B:ZN1503 3.8 22.6 1.0 ZN B:ZN1502 3.9 20.7 1.0 CA B:CYS974 4.0 22.4 1.0 SG B:CYS1023 4.2 20.5 1.0 SG B:CYS985 4.3 22.3 1.0 N B:CYS1017 4.5 18.8 1.0 C B:HIS973 4.5 22.5 1.0 CA B:CYS1021 4.5 20.2 1.0 N B:ASN1018 4.6 18.7 1.0 CA B:HIS973 4.6 23.5 1.0 CA B:CYS987 4.7 24.9 1.0 C B:CYS1017 4.7 19.3 1.0 N B:CYS987 4.7 25.0 1.0 SG B:CYS980 4.7 21.5 1.0 C B:CYS974 4.9 21.8 1.0 O B:HOH1677 5.0 22.2 1.0

Zinc binding site 6 out of 16 in the Crystal Structure of Catalytic Domain of G9A with MS012


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 6 of Crystal Structure of Catalytic Domain of G9A with MS012 within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn1502 b:20.7 occ:1.00 SG B:CYS1023 2.3 20.5 1.0 SG B:CYS980 2.3 21.5 1.0 SG B:CYS1027 2.3 21.3 1.0 SG B:CYS1017 2.3 20.4 1.0 CB B:CYS1027 3.2 23.0 1.0 CB B:CYS1017 3.2 20.5 1.0 CB B:CYS1023 3.2 21.2 1.0 CB B:CYS980 3.3 22.6 1.0 ZN B:ZN1503 3.8 22.6 1.0 ZN B:ZN1501 3.9 22.5 1.0 SG B:CYS974 4.1 21.9 1.0 NE B:ARG1030 4.3 23.1 1.0 NH2 B:ARG1030 4.4 26.0 1.0 CB B:ASN1029 4.6 22.0 1.0 CA B:CYS1017 4.6 20.0 1.0 CA B:CYS1023 4.7 21.1 1.0 CA B:CYS980 4.7 22.9 1.0 CA B:CYS1027 4.7 23.3 1.0 O B:TRP1024 4.8 22.6 1.0 CZ B:ARG1030 4.8 24.8 1.0 CB B:CYS1021 5.0 20.6 1.0

Zinc binding site 7 out of 16 in the Crystal Structure of Catalytic Domain of G9A with MS012


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 7 of Crystal Structure of Catalytic Domain of G9A with MS012 within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn1503 b:22.6 occ:1.00 SG B:CYS985 2.3 22.3 1.0 SG B:CYS980 2.3 21.5 1.0 SG B:CYS976 2.3 21.7 1.0 SG B:CYS974 2.4 21.9 1.0 CB B:CYS974 3.2 22.9 1.0 CB B:CYS976 3.2 21.8 1.0 CB B:CYS980 3.3 22.6 1.0 CB B:CYS985 3.3 24.9 1.0 ZN B:ZN1502 3.8 20.7 1.0 ZN B:ZN1501 3.8 22.5 1.0 CA B:CYS980 3.9 22.9 1.0 CA B:CYS985 3.9 25.2 1.0 SG B:CYS1017 4.0 20.4 1.0 N B:CYS976 4.4 21.9 1.0 CA B:CYS976 4.4 22.8 1.0 O B:HOH1632 4.6 25.3 1.0 CA B:CYS974 4.7 22.4 1.0 C B:CYS985 4.7 25.0 1.0 N B:CYS980 4.7 19.3 1.0 SG B:CYS1023 4.8 20.5 1.0 N B:LEU986 4.8 23.6 1.0 O B:HOH1729 4.8 23.1 1.0 CB B:CYS1023 4.9 21.2 1.0 O B:HOH1666 4.9 27.1 1.0 C B:CYS980 5.0 23.2 1.0

Zinc binding site 8 out of 16 in the Crystal Structure of Catalytic Domain of G9A with MS012


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 8 of Crystal Structure of Catalytic Domain of G9A with MS012 within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn1504 b:29.1 occ:1.00 SG B:CYS1175 2.3 28.8 1.0 SG B:CYS1168 2.3 27.8 1.0 SG B:CYS1170 2.3 30.0 1.0 SG B:CYS1115 2.3 31.4 1.0 CB B:CYS1175 3.2 31.5 1.0 CB B:CYS1170 3.4 29.2 1.0 CB B:CYS1115 3.4 32.0 1.0 CB B:CYS1168 3.4 27.0 1.0 CA B:CYS1175 3.7 33.7 1.0 O B:HOH1719 4.0 33.1 1.0 N B:CYS1170 4.1 28.2 1.0 N B:CYS1115 4.1 28.9 1.0 N B:LYS1176 4.2 35.5 1.0 CA B:CYS1170 4.3 31.1 1.0 C B:CYS1175 4.4 35.7 1.0 CA B:CYS1115 4.4 31.3 1.0 NE2 B:HIS1113 4.4 23.1 1.0 CD2 B:HIS1113 4.4 22.9 1.0 N B:HIS1177 4.6 28.8 1.0 CA B:CYS1168 4.7 27.4 1.0 C B:CYS1168 4.7 28.5 1.0 N B:CYS1175 4.9 34.5 1.0 O B:CYS1168 4.9 29.5 1.0 N B:GLY1171 4.9 34.8 1.0 C B:CYS1170 5.0 32.1 1.0

Zinc binding site 9 out of 16 in the Crystal Structure of Catalytic Domain of G9A with MS012


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 9 of Crystal Structure of Catalytic Domain of G9A with MS012 within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn1501 b:22.7 occ:1.00 SG C:CYS1021 2.3 20.7 1.0 SG C:CYS1017 2.3 20.8 1.0 SG C:CYS987 2.4 21.4 1.0 SG C:CYS974 2.4 21.1 1.0 CB C:CYS1017 3.2 20.1 1.0 CB C:CYS974 3.3 22.3 1.0 CB C:CYS1021 3.3 21.5 1.0 CB C:CYS987 3.4 22.9 1.0 CA C:CYS1017 3.6 19.5 1.0 N C:CYS974 3.6 22.2 1.0 ZN C:ZN1503 3.8 21.4 1.0 ZN C:ZN1502 3.8 20.9 1.0 CA C:CYS974 4.1 21.5 1.0 SG C:CYS1023 4.2 19.4 1.0 SG C:CYS985 4.3 21.9 1.0 N C:CYS1017 4.5 18.1 1.0 C C:HIS973 4.6 20.9 1.0 CA C:CYS1021 4.6 21.3 1.0 CA C:CYS987 4.6 23.9 1.0 N C:ASN1018 4.6 18.3 1.0 SG C:CYS980 4.7 20.6 1.0 N C:CYS987 4.7 23.5 1.0 CA C:HIS973 4.7 23.6 1.0 C C:CYS1017 4.7 18.9 1.0 C C:CYS974 4.9 21.1 1.0 O C:HOH1681 4.9 18.9 1.0

Zinc binding site 10 out of 16 in the Crystal Structure of Catalytic Domain of G9A with MS012


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 10 of Crystal Structure of Catalytic Domain of G9A with MS012 within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn1502 b:20.9 occ:1.00 SG C:CYS1023 2.3 19.4 1.0 SG C:CYS980 2.3 20.6 1.0 SG C:CYS1027 2.3 20.5 1.0 SG C:CYS1017 2.3 20.8 1.0 CB C:CYS1017 3.2 20.1 1.0 CB C:CYS1023 3.2 20.5 1.0 CB C:CYS1027 3.2 22.2 1.0 CB C:CYS980 3.4 20.0 1.0 ZN C:ZN1503 3.8 21.4 1.0 ZN C:ZN1501 3.8 22.7 1.0 SG C:CYS974 4.1 21.1 1.0 NE C:ARG1030 4.3 23.6 1.0 NH2 C:ARG1030 4.4 26.8 1.0 CB C:ASN1029 4.6 22.1 1.0 CA C:CYS1017 4.6 19.5 1.0 CA C:CYS1023 4.7 20.6 1.0 CA C:CYS1027 4.7 22.9 1.0 CA C:CYS980 4.7 21.4 1.0 O C:TRP1024 4.8 22.7 1.0 CZ C:ARG1030 4.8 24.3 1.0 CB C:CYS1021 4.9 21.5 1.0

Y.Xiong, F.Li, N.Babault, A.Dong, H.Zeng, H.Wu, X.Chen, C.H.Arrowsmith, P.J.Brown, J.Liu, M.Vedadi, J.Jin. Discovery of Potent and Selective Inhibitors For G9A-Like Protein (Glp) Lysine Methyltransferase. J. Med. Chem. V. 60 1876 2017.
ISSN: ISSN 1520-4804
PubMed: 28135087
DOI: 10.1021/ACS.JMEDCHEM.6B01645