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Chlorine in PDB 4ce5: First Crystal Structure of An (R)-Selective Omega-Transaminase From Aspergillus Terreus

Enzymatic activity of First Crystal Structure of An (R)-Selective Omega-Transaminase From Aspergillus Terreus

All present enzymatic activity of First Crystal Structure of An (R)-Selective Omega-Transaminase From Aspergillus Terreus:
2.6.1.42;

Protein crystallography data

The structure of First Crystal Structure of An (R)-Selective Omega-Transaminase From Aspergillus Terreus, PDB code: 4ce5 was solved by A.Lyskowski, C.Gruber, G.Steinkellner, M.Schurmann, H.Schwab, K.Gruber, K.Steiner, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 41.483 / 1.63
Space group C 2 2 21
Cell size a, b, c (Å), α, β, γ (°) 105.670, 135.310, 116.410, 90.00, 90.00, 90.00
R / Rfree (%) 13.71 / 16.69

Other elements in 4ce5:

The structure of First Crystal Structure of An (R)-Selective Omega-Transaminase From Aspergillus Terreus also contains other interesting chemical elements:

Calcium (Ca) 1 atom

Chlorine Binding Sites:

The binding sites of Chlorine atom in the First Crystal Structure of An (R)-Selective Omega-Transaminase From Aspergillus Terreus (pdb code 4ce5). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 10 binding sites of Chlorine where determined in the First Crystal Structure of An (R)-Selective Omega-Transaminase From Aspergillus Terreus, PDB code: 4ce5:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Chlorine binding site 1 out of 10 in 4ce5

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Chlorine binding site 1 out of 10 in the First Crystal Structure of An (R)-Selective Omega-Transaminase From Aspergillus Terreus


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of First Crystal Structure of An (R)-Selective Omega-Transaminase From Aspergillus Terreus within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1326

b:16.5
occ:0.50
 O A:HOH2396 2.8 12.5 1.0
NH1 A:ARG165 3.0 14.9 1.0
CD A:ARG165 3.3 10.7 1.0
NH2 A:ARG197 3.6 11.2 1.0
CZ A:ARG165 4.0 14.2 1.0
NE A:ARG165 4.1 11.5 1.0
O A:HOH2541 4.2 14.0 0.8
CZ A:ARG197 4.2 9.5 1.0
NH1 A:ARG197 4.3 10.0 1.0
CB A:ARG165 4.3 9.7 1.0
CG A:ARG165 4.4 9.0 1.0
O A:HOH2196 4.5 16.0 0.5
OD2 A:ASP286 4.5 12.3 1.0
O A:VAL163 4.9 9.0 1.0
O A:HOH2530 5.0 14.5 0.9

Chlorine binding site 2 out of 10 in 4ce5

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Chlorine binding site 2 out of 10 in the First Crystal Structure of An (R)-Selective Omega-Transaminase From Aspergillus Terreus


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of First Crystal Structure of An (R)-Selective Omega-Transaminase From Aspergillus Terreus within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1327

b:14.3
occ:0.44
 O A:HOH2424 2.6 28.2 0.4
O A:HOH2415 2.7 10.6 1.0
O A:HOH2411 3.0 15.3 0.6
ND2 A:ASN181 3.0 13.0 1.0
NH2 A:ARG169 3.1 13.6 1.0
NH1 A:ARG169 3.3 12.4 1.0
O A:HOH2414 3.3 14.8 1.0
CZ A:ARG169 3.6 13.4 1.0
CG2 A:ILE175 3.6 12.0 1.0
OD1 A:ASN181 3.6 11.2 1.0
O A:HOH2412 3.7 10.8 0.4
CG A:ASN181 3.8 11.9 1.0
CB A:ILE175 4.1 8.6 1.0
CA A:PRO177 4.3 8.5 1.0
O A:ILE175 4.5 9.2 1.0
CB A:VAL170 4.5 8.8 1.0
CB A:PRO177 4.6 11.1 1.0
O A:GLN183 4.7 12.3 1.0
O A:HOH2413 4.7 12.6 0.9
N A:PRO177 4.7 8.8 1.0
C A:ILE175 4.8 9.4 1.0
O A:HOH2423 4.8 12.7 1.0
CG1 A:VAL170 4.8 8.2 1.0
NE A:ARG169 4.8 9.8 1.0
O A:ASP176 4.9 10.1 1.0
CD1 A:ILE175 4.9 13.0 1.0
C A:ASP176 5.0 9.7 1.0

Chlorine binding site 3 out of 10 in 4ce5

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Chlorine binding site 3 out of 10 in the First Crystal Structure of An (R)-Selective Omega-Transaminase From Aspergillus Terreus


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of First Crystal Structure of An (R)-Selective Omega-Transaminase From Aspergillus Terreus within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1328

b:15.5
occ:0.49
 NZ A:LYS180 2.6 31.8 0.6
O A:VAL62 2.9 13.4 1.0
O2P A:PLP1180 2.9 16.4 0.4
OP3 A:PDG1181 2.9 5.0 0.6
NH2 A:ARG79 3.1 11.2 1.0
NZ A:LYS180 3.2 20.8 0.4
CE1 A:HIS76 3.3 12.2 1.0
OG1 A:THR275 3.4 10.3 1.0
OP2 A:PDG1181 3.4 8.4 0.6
CB A:VAL62 3.6 12.7 1.0
C A:VAL62 3.6 10.4 1.0
CE A:LYS180 3.6 20.7 0.6
N A:VAL62 3.6 10.9 1.0
OD1 A:ASP61 3.6 11.0 1.0
P A:PDG1181 3.7 5.6 0.6
ND1 A:HIS76 3.7 12.2 1.0
O3P A:PLP1180 3.7 15.5 0.4
CA A:VAL62 3.8 10.5 1.0
CE A:LYS180 3.8 11.3 0.4
P A:PLP1180 3.8 21.1 0.4
CB A:THR275 3.9 13.4 1.0
OXT A:PDG1181 4.1 50.5 0.6
CD A:LYS180 4.2 20.4 0.4
C4A A:PLP1180 4.2 23.3 0.4
O4P A:PLP1180 4.3 8.7 0.4
OA A:PDG1181 4.3 42.9 0.6
CZ A:ARG79 4.4 10.4 1.0
CD A:LYS180 4.4 16.8 0.6
CA A:PDG1181 4.4 40.7 0.6
CG1 A:VAL62 4.4 13.5 1.0
NE2 A:HIS76 4.5 12.2 1.0
CG2 A:VAL62 4.6 13.0 1.0
CG2 A:THR275 4.6 12.5 1.0
N A:PRO63 4.8 9.3 1.0
CG A:ASP61 4.8 9.8 1.0
C4A A:PDG1181 4.8 10.3 0.6
C A:ASP61 4.8 11.3 1.0
OP4 A:PDG1181 4.8 10.0 0.6
O A:HOH2538 4.9 46.2 0.5
NH1 A:ARG79 5.0 11.7 1.0
OP1 A:PDG1181 5.0 7.0 0.6

Chlorine binding site 4 out of 10 in 4ce5

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Chlorine binding site 4 out of 10 in the First Crystal Structure of An (R)-Selective Omega-Transaminase From Aspergillus Terreus


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of First Crystal Structure of An (R)-Selective Omega-Transaminase From Aspergillus Terreus within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1329

b:20.2
occ:0.49
 O A:HOH2242 2.7 15.9 1.0
O A:HOH2493 2.8 23.7 1.0
NZ A:LYS241 3.0 38.7 1.0
CD A:LYS241 3.5 17.2 1.0
CB A:ASP75 3.8 11.7 1.0
CE A:LYS241 3.8 29.7 1.0
O A:HOH2244 3.9 25.9 1.0
CG2 A:VAL238 4.0 10.5 1.0
CG A:ASP75 4.1 17.3 1.0
O A:HOH2107 4.2 26.3 1.0
O A:ASP75 4.3 12.7 1.0
OD1 A:ASP75 4.3 18.4 1.0
CA A:ASP75 4.5 12.4 1.0
O A:HOH2254 4.5 17.8 1.0
C A:ASP75 4.6 12.8 1.0
OD2 A:ASP75 4.7 17.9 1.0
CG A:LYS241 4.9 14.4 1.0

Chlorine binding site 5 out of 10 in 4ce5

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Chlorine binding site 5 out of 10 in the First Crystal Structure of An (R)-Selective Omega-Transaminase From Aspergillus Terreus


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of First Crystal Structure of An (R)-Selective Omega-Transaminase From Aspergillus Terreus within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl1330

b:21.8
occ:0.46
 O A:HOH2212 2.5 38.1 0.8
NH1 A:ARG14 2.9 18.8 1.0
O A:HOH2211 3.0 68.0 1.0
O A:HOH2045 3.1 48.5 1.0
O A:HOH2056 3.2 31.0 0.6
CG A:ARG14 3.6 16.9 1.0
CD A:ARG14 3.7 16.9 1.0
O A:GLY10 3.8 19.4 1.0
CZ A:ARG14 4.0 18.8 1.0
OD1 A:ASP67 4.1 18.4 1.0
CA A:GLY10 4.1 18.4 1.0
C A:GLY10 4.3 17.9 1.0
NE A:ARG14 4.3 15.8 1.0
O A:HOH2213 4.4 68.4 0.9
OD2 A:ASP67 4.5 18.5 1.0
CG A:ASP67 4.6 15.8 1.0
O A:HOH2093 4.6 28.2 0.9
CB A:ARG14 5.0 15.7 1.0

Chlorine binding site 6 out of 10 in 4ce5

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Chlorine binding site 6 out of 10 in the First Crystal Structure of An (R)-Selective Omega-Transaminase From Aspergillus Terreus


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of First Crystal Structure of An (R)-Selective Omega-Transaminase From Aspergillus Terreus within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1326

b:14.4
occ:0.48
 O B:HOH2345 2.6 27.4 0.6
O B:HOH2339 2.8 8.3 0.9
ND2 B:ASN181 3.1 12.2 1.0
NH2 B:ARG169 3.1 14.3 1.0
O B:HOH2334 3.1 12.8 0.5
NH1 B:ARG169 3.3 13.6 1.0
O B:HOH2337 3.4 12.4 1.0
CZ B:ARG169 3.6 12.5 1.0
O B:HOH2335 3.6 15.8 0.5
CG2 B:ILE175 3.7 12.3 1.0
OD1 B:ASN181 3.7 11.6 1.0
CG B:ASN181 3.8 12.5 1.0
CB B:ILE175 4.1 9.7 1.0
CA B:PRO177 4.3 8.0 1.0
O B:ILE175 4.5 10.2 1.0
CB B:VAL170 4.5 8.4 1.0
CB B:PRO177 4.6 9.5 1.0
O B:GLN183 4.7 11.4 1.0
O B:HOH2336 4.7 11.3 1.0
O B:HOH2344 4.7 10.2 0.9
N B:PRO177 4.8 8.8 1.0
C B:ILE175 4.8 8.2 1.0
NE B:ARG169 4.8 9.7 1.0
O B:ASP176 4.8 9.3 1.0
CG1 B:VAL170 4.9 8.1 1.0
CD1 B:ILE175 4.9 13.0 1.0
C B:ASP176 4.9 9.7 1.0

Chlorine binding site 7 out of 10 in 4ce5

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Chlorine binding site 7 out of 10 in the First Crystal Structure of An (R)-Selective Omega-Transaminase From Aspergillus Terreus


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of First Crystal Structure of An (R)-Selective Omega-Transaminase From Aspergillus Terreus within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1328

b:22.1
occ:0.43
 O B:HOH2218 2.5 16.9 0.7
O B:HOH2205 2.6 13.5 1.0
O B:HOH2404 2.8 16.3 0.7
NZ B:LYS86 2.9 21.7 1.0
CB B:ALA82 3.8 9.7 1.0
CE B:LYS86 3.8 19.0 1.0
O B:HOH2087 4.1 30.2 0.8
O B:THR178 4.2 11.4 1.0
O B:HOH2084 4.2 26.3 0.9
OG1 B:THR178 4.5 10.1 1.0
O B:HOH2343 4.5 11.4 1.0
O B:HOH2191 4.5 15.0 0.9
CD B:LYS86 4.5 15.9 1.0
OE1 B:GLN236 4.5 26.6 1.0
CB B:THR178 4.5 8.2 1.0
O B:HOH2085 4.8 19.6 0.8
O B:HOH2217 4.9 28.3 0.7
C B:THR178 5.0 12.0 1.0
C B:ALA82 5.0 10.6 1.0

Chlorine binding site 8 out of 10 in 4ce5

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Chlorine binding site 8 out of 10 in the First Crystal Structure of An (R)-Selective Omega-Transaminase From Aspergillus Terreus


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of First Crystal Structure of An (R)-Selective Omega-Transaminase From Aspergillus Terreus within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1329

b:17.3
occ:0.48
 O B:HOH2163 2.6 21.1 1.0
O B:HOH2044 2.8 22.9 0.9
NH1 B:ARG14 2.8 12.1 1.0
CD B:ARG14 3.8 9.9 1.0
CG B:ARG14 3.8 10.8 1.0
OD1 B:ASP67 3.9 12.3 1.0
O B:GLY10 3.9 11.8 1.0
CA B:GLY10 3.9 12.7 1.0
CZ B:ARG14 4.0 8.7 1.0
OD2 B:ASP67 4.1 13.3 1.0
C B:GLY10 4.2 12.8 1.0
CG B:ASP67 4.2 12.9 1.0
NE B:ARG14 4.3 10.0 1.0
O B:HOH2024 4.3 28.2 0.8
O B:HOH2075 4.5 52.0 1.0
O B:HOH2074 4.7 13.8 0.9

Chlorine binding site 9 out of 10 in 4ce5

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Chlorine binding site 9 out of 10 in the First Crystal Structure of An (R)-Selective Omega-Transaminase From Aspergillus Terreus


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 9 of First Crystal Structure of An (R)-Selective Omega-Transaminase From Aspergillus Terreus within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1330

b:18.2
occ:0.45
 O B:HOH2321 2.8 13.6 1.0
NH1 B:ARG165 3.0 14.1 1.0
CD B:ARG165 3.2 16.0 1.0
NH2 B:ARG197 3.6 11.8 1.0
CZ B:ARG165 4.0 14.6 1.0
NE B:ARG165 4.1 15.1 1.0
O B:HOH2453 4.1 13.2 1.0
CZ B:ARG197 4.1 9.3 1.0
NH1 B:ARG197 4.2 9.7 1.0
CB B:ARG165 4.2 10.6 1.0
CG B:ARG165 4.3 12.9 1.0
OD2 B:ASP286 4.6 14.2 1.0
O B:VAL163 4.8 11.3 1.0
O B:HOH2445 5.0 13.5 1.0

Chlorine binding site 10 out of 10 in 4ce5

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Chlorine binding site 10 out of 10 in the First Crystal Structure of An (R)-Selective Omega-Transaminase From Aspergillus Terreus


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 10 of First Crystal Structure of An (R)-Selective Omega-Transaminase From Aspergillus Terreus within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl1331

b:34.1
occ:0.47
 NZ B:LYS99 2.7 22.7 1.0
O B:HOH2248 2.9 34.6 1.0
CE B:LYS99 3.4 23.5 1.0
CD1 B:PHE317 4.1 12.4 1.0
CE1 B:PHE317 4.2 13.2 1.0
CG B:PHE317 4.2 10.4 1.0
CZ B:PHE317 4.4 13.4 1.0
CD2 B:PHE317 4.4 11.4 1.0
CE2 B:PHE317 4.5 10.7 1.0
CD B:LYS99 4.8 23.9 1.0
CB B:PHE317 4.9 9.8 1.0

Reference:

A.Lyskowski, C.Gruber, G.Steinkellner, M.Schurmann, H.Schwab, K.Gruber, K.Steiner. Crystal Structure of An (R)-Selective Omega-Transaminase From Aspergillus Terreus Plos One V. 9 87350 2014.
ISSN: ISSN 1932-6203
PubMed: 24498081
DOI: 10.1371/JOURNAL.PONE.0087350
Page generated: Sun Jul 21 11:06:07 2024

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