Zinc in PDB 3da2: X-Ray Structure of Human Carbonic Anhydrase 13 in Complex with Inhibitor

All present enzymatic activity of X-Ray Structure of Human Carbonic Anhydrase 13 in Complex with Inhibitor:
4.2.1.1;

The structure of X-Ray Structure of Human Carbonic Anhydrase 13 in Complex with Inhibitor, PDB code: 3da2 was solved by E.S.Pilka, S.S.Picaud, W.W.Yue, O.N.F.King, J.E.Bray, P.Filippakopoulos, A.K.Roos, A.C.W.Pike, F.Von Delft, C.H.Arrowsmith, M.Wikstrom, A.M.Edwards, C.Bountra, U.Oppermann, Structural Genomics Consortium(Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.00 / 2.05
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	153.637, 45.138, 87.938, 90.00, 116.28, 90.00
R / Rfree (%)	15.9 / 22.1

The structure of X-Ray Structure of Human Carbonic Anhydrase 13 in Complex with Inhibitor also contains other interesting chemical elements:

Chlorine

(Cl)

4 atoms

The binding sites of Zinc atom in the X-Ray Structure of Human Carbonic Anhydrase 13 in Complex with Inhibitor (pdb code 3da2). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 2 binding sites of Zinc where determined in the X-Ray Structure of Human Carbonic Anhydrase 13 in Complex with Inhibitor, PDB code: 3da2:
Jump to Zinc binding site number: 1; 2;

Zinc binding site 1 out of 2 in the X-Ray Structure of Human Carbonic Anhydrase 13 in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of X-Ray Structure of Human Carbonic Anhydrase 13 in Complex with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:46.9 occ:0.60 N1K A:4MD401 1.4 36.9 0.6 ND1 A:HIS120 2.2 21.6 1.0 NE2 A:HIS97 2.4 18.3 1.0 ND1 A:HIS95 2.8 34.8 0.5 S1B A:4MD401 2.8 39.3 0.6 CE1 A:HIS95 2.9 38.9 0.5 CD2 A:HIS97 3.1 19.7 1.0 CG A:HIS120 3.1 19.9 1.0 CE1 A:HIS120 3.2 21.5 1.0 O1H A:4MD401 3.3 33.6 0.6 CB A:HIS120 3.4 16.5 1.0 CE1 A:HIS97 3.5 26.2 1.0 O1I A:4MD401 3.7 33.9 0.6 OG1 A:THR200 3.8 22.2 1.0 CB A:HIS95 3.9 20.1 0.5 C1E A:4MD401 3.9 37.3 0.6 CG A:HIS95 4.0 32.0 0.5 C1N A:4MD401 4.1 50.0 0.6 NE2 A:HIS95 4.1 45.2 0.5 CD2 A:HIS120 4.3 19.6 1.0 NE2 A:HIS120 4.3 19.3 1.0 OE1 A:GLU107 4.3 30.2 1.0 CG A:HIS95 4.3 25.4 0.5 CG A:HIS97 4.3 21.4 1.0 O A:HOH497 4.4 39.4 1.0 ND1 A:HIS95 4.5 29.0 0.5 ND1 A:HIS97 4.5 21.1 1.0 CD2 A:HIS95 4.6 40.9 0.5 O A:HOH582 4.7 0.5 1.0 CA A:HIS120 4.8 19.6 1.0 CB A:HIS95 4.8 27.6 0.5 C1O A:4MD401 5.0 46.6 0.6

Zinc binding site 2 out of 2 in the X-Ray Structure of Human Carbonic Anhydrase 13 in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of X-Ray Structure of Human Carbonic Anhydrase 13 in Complex with Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn301 b:51.8 occ:0.70 N1K B:4MD401 1.5 44.3 0.7 S1B B:4MD401 2.6 43.8 0.7 NE2 B:HIS97 2.6 18.2 1.0 ND1 B:HIS120 2.7 18.9 1.0 O1H B:4MD401 2.8 41.1 0.7 C1E B:4MD401 3.3 40.5 0.7 CD2 B:HIS97 3.5 10.1 1.0 ND1 B:HIS95 3.5 30.9 1.0 CG B:HIS120 3.5 17.0 1.0 CB B:HIS120 3.6 13.1 1.0 CE1 B:HIS97 3.7 18.5 1.0 CE1 B:HIS120 3.7 16.9 1.0 O1I B:4MD401 3.7 20.4 0.7 CB B:HIS95 3.8 19.7 1.0 O B:HOH499 3.8 39.5 1.0 C1O B:4MD401 3.9 58.0 0.7 C1N B:4MD401 3.9 60.6 0.7 OG1 B:THR200 3.9 15.2 1.0 CG B:HIS95 4.0 27.2 1.0 CE1 B:HIS95 4.5 32.9 1.0 CG B:HIS97 4.7 13.2 1.0 CD2 B:HIS120 4.7 10.0 1.0 ND1 B:HIS97 4.7 15.0 1.0 OE1 B:GLU107 4.8 22.2 1.0 NE2 B:HIS120 4.8 20.4 1.0 C1L B:4MD401 4.9 63.6 0.7 C1M B:4MD401 4.9 66.3 0.7

E.S.Pilka, S.S.Picaud, W.W.Yue, O.N.F.King, J.E.Bray, P.Filippakopoulos, A.K.Roos, A.C.W.Pike, F.Von Delft, C.H.Arrowsmith, M.Wikstrom, A.M.Edwards, C.Bountra, U.Oppermann. X-Ray Structure of Human Carbonic Anhydrase 13 in Complex with Inhibitor. To Be Published.