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

Enzymatic activity of 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;

Protein crystallography data

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

Other elements in 3da2:

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

Zinc (Zn) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine 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 Chlorine atom.
In total 4 binding sites of Chlorine where determined in the X-Ray Structure of Human Carbonic Anhydrase 13 in Complex with Inhibitor, PDB code: 3da2:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 3da2

Go back to Chlorine Binding Sites List in 3da2
Chlorine binding site 1 out of 4 in the X-Ray Structure of Human Carbonic Anhydrase 13 in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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:Cl401

b:66.5
occ:0.60
 CL1R A:4MD401 0.0 66.5 0.6
C1Q A:4MD401 1.7 61.4 0.6
C1U A:4MD401 2.7 61.9 0.6
C1V A:4MD401 2.7 57.0 0.6
O A:HOH443 3.1 55.1 1.0
CE1 A:HIS137 3.6 33.5 1.0
C1T A:4MD401 4.0 63.5 0.6
C1S A:4MD401 4.0 51.2 0.6
CG1 A:VAL133 4.0 31.6 1.0
CG2 A:VAL133 4.1 28.1 1.0
CA A:VAL133 4.2 26.0 1.0
CB A:VAL133 4.3 30.4 1.0
O A:VAL133 4.3 22.8 1.0
NE2 A:HIS137 4.5 28.7 1.0
ND1 A:HIS137 4.5 37.7 1.0
C1P A:4MD401 4.5 58.0 0.6
C A:VAL133 4.8 25.3 1.0
CB A:ALA136 4.8 15.9 1.0

Chlorine binding site 2 out of 4 in 3da2

Go back to Chlorine Binding Sites List in 3da2
Chlorine binding site 2 out of 4 in the X-Ray Structure of Human Carbonic Anhydrase 13 in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl 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:Cl302

b:79.9
occ:1.00
 O B:HOH691 2.6 49.4 1.0
NH2 B:ARG90 3.6 13.9 1.0
O B:THR74 3.8 9.3 1.0
CA B:GLU75 4.1 19.5 1.0
N B:ASN76 4.3 17.4 1.0
CZ B:ARG90 4.4 16.1 1.0
O B:HOH637 4.5 48.6 1.0
C B:GLU75 4.6 16.0 1.0
NH1 B:ARG90 4.6 19.6 1.0
CG B:GLU75 4.7 32.6 1.0
C B:THR74 4.7 12.6 1.0
N B:GLU75 4.9 14.5 1.0
CB B:ASN76 4.9 23.1 1.0
CB B:GLU75 5.0 19.3 1.0

Chlorine binding site 3 out of 4 in 3da2

Go back to Chlorine Binding Sites List in 3da2
Chlorine binding site 3 out of 4 in the X-Ray Structure of Human Carbonic Anhydrase 13 in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 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:Cl303

b:77.8
occ:1.00
 O B:HOH696 2.8 53.4 1.0
O B:PHE261 3.1 23.7 1.0
O B:HOH494 3.3 32.5 1.0
CB B:ALA259 3.7 10.1 1.0
O B:HOH594 4.1 55.5 1.0
CG1 B:VAL39 4.1 22.5 1.0
C B:PHE261 4.2 24.9 1.0
N B:TYR41 4.4 21.5 1.0
O B:VAL39 4.5 20.5 1.0
CB B:TYR41 4.5 23.0 1.0
OXT B:PHE261 4.6 20.1 1.0
CE1 B:PHE261 4.6 23.1 1.0
CA B:TYR41 4.7 21.9 1.0
CD1 B:PHE261 4.7 21.8 1.0
CB B:VAL39 4.9 22.2 1.0
C B:LYS40 4.9 19.8 1.0
O B:HOH559 5.0 44.9 1.0

Chlorine binding site 4 out of 4 in 3da2

Go back to Chlorine Binding Sites List in 3da2
Chlorine binding site 4 out of 4 in the X-Ray Structure of Human Carbonic Anhydrase 13 in Complex with Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 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:Cl401

b:86.7
occ:0.70
 CL1R B:4MD401 0.0 86.7 0.7
C1Q B:4MD401 1.7 77.2 0.7
C1V B:4MD401 2.7 77.9 0.7
C1U B:4MD401 2.7 76.6 0.7
CG2 B:VAL133 3.2 27.8 1.0
CE1 B:HIS137 3.5 36.8 1.0
C1S B:4MD401 4.0 77.4 0.7
C1T B:4MD401 4.0 76.2 0.7
O B:HOH609 4.2 42.9 1.0
NE2 B:HIS137 4.2 31.6 1.0
CB B:VAL133 4.4 24.6 1.0
ND1 B:HIS137 4.5 28.8 1.0
C1P B:4MD401 4.5 76.4 0.7
O A:HOH579 4.6 43.2 1.0
CA B:VAL133 4.7 23.6 1.0
O B:VAL133 4.8 21.9 1.0
CD1 B:LEU205 5.0 13.3 1.0
CB B:ALA136 5.0 14.5 1.0

Reference:

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.
Page generated: Sat Jul 20 18:05:57 2024

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