Atomistry » Chlorine » PDB 4egn-4emb » 4ego
Atomistry »
  Chlorine »
    PDB 4egn-4emb »
      4ego »

Chlorine in PDB 4ego: The X-Ray Crystal Structure of CYP199A4 in Complex with Indole-6- Carboxylic Acid

Protein crystallography data

The structure of The X-Ray Crystal Structure of CYP199A4 in Complex with Indole-6- Carboxylic Acid, PDB code: 4ego was solved by W.Zhou, S.G.Bell, W.Yang, R.M.Zhou, A.B.H.Tan, L.-L.Wong, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 39.00 / 1.76
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 106.862, 143.674, 172.881, 90.00, 90.00, 90.00
R / Rfree (%) 18.2 / 21.4

Other elements in 4ego:

The structure of The X-Ray Crystal Structure of CYP199A4 in Complex with Indole-6- Carboxylic Acid also contains other interesting chemical elements:

Iron (Fe) 4 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the The X-Ray Crystal Structure of CYP199A4 in Complex with Indole-6- Carboxylic Acid (pdb code 4ego). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the The X-Ray Crystal Structure of CYP199A4 in Complex with Indole-6- Carboxylic Acid, PDB code: 4ego:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in 4ego

Go back to Chlorine Binding Sites List in 4ego
Chlorine binding site 1 out of 4 in the The X-Ray Crystal Structure of CYP199A4 in Complex with Indole-6- Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The X-Ray Crystal Structure of CYP199A4 in Complex with Indole-6- Carboxylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl509

b:17.6
occ:1.00
O A:HOH926 3.0 23.6 1.0
OH A:TYR177 3.1 17.5 1.0
O A:HOH665 3.1 18.4 1.0
NE2 A:GLN203 3.3 18.3 1.0
CD A:ARG92 3.6 16.2 1.0
NH1 A:ARG92 3.7 19.8 1.0
CG A:GLN203 3.7 16.3 1.0
CE1 A:TYR177 3.8 15.2 1.0
CZ A:TYR177 3.9 17.2 1.0
CD A:ARG243 3.9 13.4 1.0
CD A:GLN203 4.0 20.5 1.0
CB A:GLN203 4.2 15.1 1.0
O A:HOH761 4.4 16.4 1.0
NH2 A:ARG243 4.4 12.1 1.0
CB A:ARG92 4.4 14.4 1.0
CH2 A:TRP91 4.5 17.8 1.0
CG A:ARG243 4.6 11.9 1.0
CG A:ARG92 4.7 12.8 1.0
NE A:ARG243 4.7 13.9 1.0
NE A:ARG92 4.7 13.4 1.0
CA A:GLN203 4.7 16.2 1.0
CZ A:ARG92 4.7 13.9 1.0
O A:HOH641 4.7 17.6 1.0
CZ3 A:TRP91 4.7 16.9 1.0
CZ A:ARG243 4.8 15.0 1.0
O A:HOH756 4.9 31.5 1.0

Chlorine binding site 2 out of 4 in 4ego

Go back to Chlorine Binding Sites List in 4ego
Chlorine binding site 2 out of 4 in the The X-Ray Crystal Structure of CYP199A4 in Complex with Indole-6- Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The X-Ray Crystal Structure of CYP199A4 in Complex with Indole-6- Carboxylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl508

b:18.6
occ:1.00
OH B:TYR177 3.0 20.7 1.0
O B:HOH657 3.2 19.5 1.0
O B:HOH764 3.3 27.5 1.0
NE2 B:GLN203 3.3 18.0 1.0
CE1 B:TYR177 3.7 18.3 1.0
CD B:ARG92 3.7 17.7 1.0
NH1 B:ARG92 3.8 17.5 1.0
CG B:GLN203 3.8 16.9 1.0
CZ B:TYR177 3.8 19.4 1.0
CD B:ARG243 3.9 12.6 1.0
CD B:GLN203 4.0 21.1 1.0
NH2 B:ARG243 4.3 15.3 1.0
O B:HOH633 4.3 18.2 1.0
CB B:GLN203 4.4 14.1 1.0
CB B:ARG92 4.4 15.1 1.0
NE B:ARG243 4.6 13.5 1.0
NE B:ARG92 4.7 14.3 1.0
CG B:ARG243 4.7 15.6 1.0
CH2 B:TRP91 4.7 18.7 1.0
CZ B:ARG92 4.7 13.2 1.0
CG B:ARG92 4.7 17.2 1.0
CZ B:ARG243 4.7 15.3 1.0
O B:HOH683 4.7 17.9 1.0
CA B:GLN203 4.8 16.0 1.0
CD1 B:TYR177 5.0 14.2 1.0

Chlorine binding site 3 out of 4 in 4ego

Go back to Chlorine Binding Sites List in 4ego
Chlorine binding site 3 out of 4 in the The X-Ray Crystal Structure of CYP199A4 in Complex with Indole-6- Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of The X-Ray Crystal Structure of CYP199A4 in Complex with Indole-6- Carboxylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
C:Cl508

b:28.0
occ:1.00
OH C:TYR177 3.1 21.2 1.0
O C:HOH842 3.1 29.7 1.0
NE2 C:GLN203 3.2 26.8 1.0
CD C:ARG92 3.6 18.6 1.0
CE1 C:TYR177 3.7 19.8 1.0
CZ C:TYR177 3.9 19.9 1.0
CG C:GLN203 3.9 24.1 1.0
NH1 C:ARG92 3.9 22.7 1.0
CD C:ARG243 4.0 17.2 1.0
CD C:GLN203 4.1 27.6 1.0
CB C:GLN203 4.2 23.2 1.0
O C:HOH745 4.2 22.6 1.0
NH2 C:ARG243 4.3 18.2 1.0
CB C:ARG92 4.3 20.1 1.0
CG C:ARG92 4.6 22.6 1.0
NE C:ARG92 4.6 20.0 1.0
CA C:GLN203 4.6 21.7 1.0
O C:HOH664 4.6 26.9 1.0
NE C:ARG243 4.7 20.7 1.0
CZ C:ARG92 4.7 19.4 1.0
CZ C:ARG243 4.8 16.7 1.0
CG C:ARG243 4.8 17.3 1.0
CH2 C:TRP91 4.8 20.6 1.0

Chlorine binding site 4 out of 4 in 4ego

Go back to Chlorine Binding Sites List in 4ego
Chlorine binding site 4 out of 4 in the The X-Ray Crystal Structure of CYP199A4 in Complex with Indole-6- Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of The X-Ray Crystal Structure of CYP199A4 in Complex with Indole-6- Carboxylic Acid within 5.0Å range:
probe atom residue distance (Å) B Occ
D:Cl507

b:32.2
occ:1.00
OH D:TYR177 3.0 31.1 1.0
O D:HOH733 3.2 27.4 1.0
NE2 D:GLN203 3.2 35.7 1.0
O D:HOH806 3.6 34.1 1.0
CD D:ARG92 3.6 22.9 1.0
CE1 D:TYR177 3.7 26.2 1.0
CZ D:TYR177 3.8 28.9 1.0
NH1 D:ARG92 3.9 24.2 1.0
CG D:GLN203 4.0 30.2 1.0
CD D:ARG243 4.0 22.4 1.0
CD D:GLN203 4.1 34.8 1.0
O D:HOH714 4.3 27.0 1.0
NH2 D:ARG243 4.3 22.3 1.0
CB D:ARG92 4.3 23.6 1.0
CB D:GLN203 4.3 28.7 1.0
NE D:ARG243 4.6 20.3 1.0
CG D:ARG92 4.6 22.4 1.0
NE D:ARG92 4.6 24.3 1.0
CG D:ARG243 4.7 21.8 1.0
CZ D:ARG243 4.7 22.0 1.0
CA D:GLN203 4.7 29.0 1.0
CH2 D:TRP91 4.7 26.9 1.0
O D:HOH724 4.8 33.1 1.0
CZ D:ARG92 4.8 26.9 1.0
O D:HOH810 4.9 35.6 1.0
CD1 D:TYR177 5.0 23.7 1.0

Reference:

S.G.Bell, R.M.Zhou, W.Yang, A.B.H.Tan, A.S.Gentleman, L.-L.Wong, W.Zhou. Investigation of the Substrate Range of CYP199A4: Modification of the Partition Between Hydroxylation and Desaturation Activities By Substrate and Protein Engineering Chemistry V. 18 16677 2012.
ISSN: ISSN 0947-6539
PubMed: 23135838
DOI: 10.1002/CHEM.201202776
Page generated: Sat Dec 12 10:34:29 2020

Last articles

Zn in 7VD8
Zn in 7V1R
Zn in 7V1Q
Zn in 7VPF
Zn in 7T85
Zn in 7T5F
Zn in 7NF9
Zn in 7M4M
Zn in 7M4O
Zn in 7M4N
© Copyright 2008-2020 by atomistry.com
Home   |    Site Map   |    Copyright   |    Contact us   |    Privacy