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Chlorine in PDB 2xad: Crystal Structure of Deacetylase-Teicoplanin Complex in Biosynthesis Pathway of Teicoplanin

Protein crystallography data

The structure of Crystal Structure of Deacetylase-Teicoplanin Complex in Biosynthesis Pathway of Teicoplanin, PDB code: 2xad was solved by H.C.Chan, Y.T.Huang, S.Y.Lyu, C.J.Huang, Y.S.Li, Y.C.Liu, C.C.Chou, M.D.Tsai, T.L.Li, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 20.00 / 1.70
Space group P 1
Cell size a, b, c (Å), α, β, γ (°) 58.775, 70.713, 76.313, 113.89, 108.29, 98.20
R / Rfree (%) 20.1 / 23.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Deacetylase-Teicoplanin Complex in Biosynthesis Pathway of Teicoplanin (pdb code 2xad). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 8 binding sites of Chlorine where determined in the Crystal Structure of Deacetylase-Teicoplanin Complex in Biosynthesis Pathway of Teicoplanin, PDB code: 2xad:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 2xad

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Chlorine binding site 1 out of 8 in the Crystal Structure of Deacetylase-Teicoplanin Complex in Biosynthesis Pathway of Teicoplanin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Deacetylase-Teicoplanin Complex in Biosynthesis Pathway of Teicoplanin within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl702

b:22.8
occ:1.00
 CL E:3MY702 0.0 22.8 1.0
CE2 E:3MY702 1.7 13.3 1.0
CD2 E:3MY702 2.7 18.6 1.0
CZ E:3MY702 2.7 13.1 1.0
OBD E:3MY702 2.9 14.9 1.0
OG A:SER98 3.5 14.9 1.0
CG E:3MY702 3.9 19.9 1.0
CE1 A:HIS161 3.9 6.5 1.0
CG2 A:VAL121 4.0 20.5 1.0
NE2 A:HIS161 4.0 13.0 1.0
C3 E:GHP704 4.0 16.5 1.0
CE1 E:3MY702 4.0 16.7 1.0
CG2 A:THR110 4.1 19.4 1.0
CB A:SER98 4.3 10.6 1.0
C2 E:GHP704 4.3 15.2 1.0
CD1 A:LEU119 4.3 26.1 1.0
CD A:PRO162 4.3 13.5 1.0
CG A:PRO162 4.4 14.3 1.0
O6 E:GCS710 4.5 12.8 1.0
CB A:LEU119 4.5 31.3 1.0
ND1 A:HIS161 4.5 14.6 1.0
CD1 E:3MY702 4.5 19.2 1.0
CD2 A:HIS161 4.6 8.3 1.0
C6 E:GCS710 4.8 9.5 1.0
O5 E:GCS710 4.9 10.1 1.0
CG A:HIS161 4.9 9.5 1.0

Chlorine binding site 2 out of 8 in 2xad

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Chlorine binding site 2 out of 8 in the Crystal Structure of Deacetylase-Teicoplanin Complex in Biosynthesis Pathway of Teicoplanin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Deacetylase-Teicoplanin Complex in Biosynthesis Pathway of Teicoplanin within 5.0Å range:
probe atom residue distance (Å) B Occ
E:Cl706

b:40.0
occ:1.00
 CL E:OMY706 0.0 40.0 1.0
CE1 E:OMY706 1.7 27.9 1.0
CD1 E:OMY706 2.6 27.8 1.0
CZ E:OMY706 2.7 19.0 1.0
OCZ E:OMY706 3.0 18.0 1.0
CE1 A:TYR190 3.3 21.6 1.0
CZ A:TYR190 3.4 20.1 1.0
C5 E:GHP704 3.5 18.1 1.0
OH A:TYR190 3.5 20.4 1.0
C6 E:GHP704 3.9 21.3 1.0
CG E:OMY706 3.9 29.9 1.0
CAL E:T55711 4.0 22.8 1.0
CE2 E:OMY706 4.0 25.2 1.0
CD1 A:TYR190 4.1 17.6 1.0
CZ A:PHE193 4.2 31.0 1.0
CAK E:T55711 4.2 26.3 1.0
C4 E:GHP704 4.3 13.5 1.0
CE2 A:TYR190 4.3 21.3 1.0
C E:T55711 4.3 15.2 1.0
O E:T55711 4.5 16.0 1.0
CD2 E:OMY706 4.5 23.3 1.0
O4 E:GHP704 4.5 11.2 1.0
CG A:PRO189 4.7 22.7 1.0
CG A:TYR190 4.8 18.1 1.0
CAJ E:T55711 4.8 31.3 1.0
CD2 A:TYR190 4.9 17.3 1.0
C1 E:GHP704 4.9 21.4 1.0
CE1 A:PHE193 5.0 33.2 1.0
O E:GHP704 5.0 27.8 1.0

Chlorine binding site 3 out of 8 in 2xad

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Chlorine binding site 3 out of 8 in the Crystal Structure of Deacetylase-Teicoplanin Complex in Biosynthesis Pathway of Teicoplanin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Deacetylase-Teicoplanin Complex in Biosynthesis Pathway of Teicoplanin within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl702

b:22.7
occ:1.00
 CL F:3MY702 0.0 22.7 1.0
CE2 F:3MY702 1.8 15.2 1.0
CD2 F:3MY702 2.7 17.0 1.0
CZ F:3MY702 2.8 11.6 1.0
OBD F:3MY702 2.9 13.9 1.0
OG B:SER98 3.6 17.0 1.0
NE2 B:HIS161 3.8 15.6 1.0
CG2 B:VAL121 3.9 20.5 1.0
CE1 B:HIS161 3.9 16.1 1.0
C3 F:GHP704 4.0 16.2 1.0
CG F:3MY702 4.0 17.7 1.0
CE1 F:3MY702 4.1 15.6 1.0
CG2 B:THR110 4.1 16.1 1.0
CD B:PRO162 4.2 13.6 1.0
C2 F:GHP704 4.2 18.2 1.0
CB B:SER98 4.4 12.5 1.0
CG B:PRO162 4.4 17.1 1.0
CD2 B:HIS161 4.4 14.4 1.0
O6 F:GCS710 4.5 16.2 1.0
ND1 B:HIS161 4.5 14.4 1.0
CD2 B:LEU119 4.5 27.2 1.0
CD1 F:3MY702 4.5 15.2 1.0
CG B:LEU119 4.6 30.3 1.0
C6 F:GCS710 4.7 16.1 1.0
CB B:LEU119 4.8 27.8 1.0
CG B:HIS161 4.8 13.0 1.0
O5 F:GCS710 4.8 16.4 1.0

Chlorine binding site 4 out of 8 in 2xad

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Chlorine binding site 4 out of 8 in the Crystal Structure of Deacetylase-Teicoplanin Complex in Biosynthesis Pathway of Teicoplanin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Deacetylase-Teicoplanin Complex in Biosynthesis Pathway of Teicoplanin within 5.0Å range:
probe atom residue distance (Å) B Occ
F:Cl706

b:38.8
occ:1.00
 CL F:OMY706 0.0 38.8 1.0
CE1 F:OMY706 1.7 27.9 1.0
CD1 F:OMY706 2.6 29.5 1.0
CZ F:OMY706 2.7 25.7 1.0
OCZ F:OMY706 3.0 21.1 1.0
C5 F:GHP704 3.4 17.7 1.0
CE1 B:TYR190 3.5 27.1 1.0
O F:HOH2007 3.6 32.5 1.0
CZ B:TYR190 3.7 24.8 1.0
OH B:TYR190 3.7 28.9 1.0
C6 F:GHP704 3.8 20.7 1.0
CZ B:PHE193 3.8 27.5 1.0
CG F:OMY706 3.9 28.7 1.0
CE2 F:OMY706 4.0 27.0 1.0
C4 F:GHP704 4.1 17.1 1.0
CAK F:T55711 4.1 27.9 1.0
CD1 B:TYR190 4.3 18.6 1.0
O4 F:GHP704 4.3 16.4 1.0
CAJ F:T55711 4.4 34.5 1.0
CD2 F:OMY706 4.4 27.2 1.0
CAL F:T55711 4.5 29.9 1.0
C F:T55711 4.5 19.1 1.0
CE2 B:TYR190 4.5 20.5 1.0
O F:T55711 4.5 21.7 1.0
O F:HOH2010 4.6 38.3 1.0
CE1 B:PHE193 4.6 28.0 1.0
CE2 B:PHE193 4.7 24.3 1.0
O F:GHP704 4.7 22.2 1.0
C1 F:GHP704 4.8 19.5 1.0
C3 F:GHP704 5.0 16.2 1.0

Chlorine binding site 5 out of 8 in 2xad

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Chlorine binding site 5 out of 8 in the Crystal Structure of Deacetylase-Teicoplanin Complex in Biosynthesis Pathway of Teicoplanin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Deacetylase-Teicoplanin Complex in Biosynthesis Pathway of Teicoplanin within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cl702

b:27.2
occ:1.00
 CL G:3MY702 0.0 27.2 1.0
CE2 G:3MY702 1.7 19.8 1.0
CZ G:3MY702 2.7 12.9 1.0
CD2 G:3MY702 2.7 20.8 1.0
OBD G:3MY702 3.0 16.6 1.0
OG C:SER98 3.7 16.4 1.0
CE1 C:HIS161 3.9 10.7 1.0
C3 G:GHP704 4.0 16.3 1.0
CE1 G:3MY702 4.0 16.6 1.0
CG G:3MY702 4.0 21.8 1.0
NE2 C:HIS161 4.0 16.0 1.0
CG2 C:VAL121 4.1 27.4 1.0
CG2 C:THR110 4.2 20.5 1.0
C2 G:GHP704 4.3 21.1 1.0
CD C:PRO162 4.3 13.7 1.0
CG C:PRO162 4.4 12.1 1.0
CB C:SER98 4.5 15.2 1.0
ND1 C:HIS161 4.5 16.2 1.0
CD1 G:3MY702 4.6 22.1 1.0
O6 G:GCS710 4.6 15.8 1.0
CB C:LEU119 4.6 38.0 1.0
CD2 C:HIS161 4.7 9.7 1.0
CG C:LEU119 4.7 42.2 1.0
C6 G:GCS710 4.9 15.4 1.0
CD1 C:LEU119 4.9 45.6 1.0
O5 G:GCS710 4.9 13.0 1.0
CG C:HIS161 5.0 14.0 1.0

Chlorine binding site 6 out of 8 in 2xad

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Chlorine binding site 6 out of 8 in the Crystal Structure of Deacetylase-Teicoplanin Complex in Biosynthesis Pathway of Teicoplanin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of Deacetylase-Teicoplanin Complex in Biosynthesis Pathway of Teicoplanin within 5.0Å range:
probe atom residue distance (Å) B Occ
G:Cl706

b:43.5
occ:1.00
 CL G:OMY706 0.0 43.5 1.0
CE1 G:OMY706 1.7 29.9 1.0
CD1 G:OMY706 2.6 30.3 1.0
CZ G:OMY706 2.7 28.1 1.0
OCZ G:OMY706 3.0 23.8 1.0
C5 G:GHP704 3.4 20.6 1.0
CE1 C:TYR190 3.5 23.6 1.0
CZ C:TYR190 3.5 19.0 1.0
OH C:TYR190 3.5 21.7 1.0
C6 G:GHP704 3.8 23.7 1.0
CG G:OMY706 3.9 26.0 1.0
CAL G:T55711 3.9 23.6 1.0
CE2 G:OMY706 4.0 23.8 1.0
C4 G:GHP704 4.1 16.0 1.0
CD1 C:TYR190 4.2 20.4 1.0
CZ C:PHE193 4.2 25.6 1.0
CE2 C:TYR190 4.2 19.4 1.0
C G:T55711 4.3 19.0 1.0
O4 G:GHP704 4.4 16.8 1.0
CD2 G:OMY706 4.4 25.2 1.0
O G:T55711 4.5 20.1 1.0
CAJ G:T55711 4.6 30.2 1.0
CG C:PRO189 4.6 19.1 1.0
O G:GHP704 4.7 25.3 1.0
C1 G:GHP704 4.8 25.5 1.0
CE2 C:PHE193 4.8 24.2 1.0
CG C:TYR190 4.8 18.0 1.0
CD2 C:TYR190 4.8 21.0 1.0
CAK G:T55711 4.9 31.2 1.0
N2 G:GCS710 5.0 18.0 1.0

Chlorine binding site 7 out of 8 in 2xad

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Chlorine binding site 7 out of 8 in the Crystal Structure of Deacetylase-Teicoplanin Complex in Biosynthesis Pathway of Teicoplanin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of Deacetylase-Teicoplanin Complex in Biosynthesis Pathway of Teicoplanin within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl702

b:17.9
occ:1.00
 CL H:3MY702 0.0 17.9 1.0
CE2 H:3MY702 1.8 11.1 1.0
CZ H:3MY702 2.6 8.4 1.0
CD2 H:3MY702 2.7 15.1 1.0
OBD H:3MY702 2.9 11.2 1.0
OG D:SER98 3.5 13.9 1.0
CE1 D:HIS161 3.9 10.2 1.0
NE2 D:HIS161 3.9 14.9 1.0
CG2 D:VAL121 3.9 14.9 1.0
C3 H:GHP704 3.9 10.2 1.0
CE1 H:3MY702 4.0 11.4 1.0
CG H:3MY702 4.0 12.9 1.0
CG2 D:THR110 4.1 11.1 1.0
CD1 D:LEU119 4.2 22.2 1.0
C2 H:GHP704 4.2 15.1 1.0
CB D:SER98 4.3 9.3 1.0
CD D:PRO162 4.3 11.8 1.0
ND1 D:HIS161 4.4 16.1 1.0
O6 H:GCS710 4.4 10.1 1.0
CG D:PRO162 4.5 13.6 1.0
CD2 D:HIS161 4.5 8.3 1.0
CD1 H:3MY702 4.5 11.2 1.0
O5 H:GCS710 4.7 9.1 1.0
CB D:LEU119 4.7 19.5 1.0
C6 H:GCS710 4.7 4.9 1.0
CG D:HIS161 4.8 11.2 1.0
O H:3MY702 4.9 18.9 1.0

Chlorine binding site 8 out of 8 in 2xad

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Chlorine binding site 8 out of 8 in the Crystal Structure of Deacetylase-Teicoplanin Complex in Biosynthesis Pathway of Teicoplanin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 8 of Crystal Structure of Deacetylase-Teicoplanin Complex in Biosynthesis Pathway of Teicoplanin within 5.0Å range:
probe atom residue distance (Å) B Occ
H:Cl706

b:42.5
occ:1.00
 CL H:OMY706 0.0 42.5 1.0
CE1 H:OMY706 1.7 23.6 1.0
CZ H:OMY706 2.7 20.0 1.0
CD1 H:OMY706 2.7 21.9 1.0
OCZ H:OMY706 2.9 20.2 1.0
C5 H:GHP704 3.1 18.2 1.0
CE1 D:TYR190 3.3 17.6 1.0
OH D:TYR190 3.4 20.0 1.0
C6 H:GHP704 3.5 17.0 1.0
CZ D:TYR190 3.5 18.9 1.0
O H:HOH2007 3.5 30.1 1.0
C4 H:GHP704 3.8 11.9 1.0
CZ D:PHE193 3.9 27.9 1.0
CG H:OMY706 3.9 16.9 1.0
CE2 H:OMY706 4.0 18.9 1.0
CAL H:T55711 4.1 20.3 1.0
O4 H:GHP704 4.1 11.5 1.0
CD1 D:TYR190 4.2 19.4 1.0
C1 H:GHP704 4.4 15.0 1.0
C H:T55711 4.5 12.5 1.0
CE2 D:TYR190 4.5 19.3 1.0
CE1 D:PHE193 4.5 31.8 1.0
CD2 H:OMY706 4.5 14.9 1.0
O H:GHP704 4.5 20.7 1.0
O H:T55711 4.6 17.7 1.0
CAK H:T55711 4.7 23.9 1.0
C3 H:GHP704 4.7 10.2 1.0
O H:HOH2009 4.8 28.8 1.0
C H:GHP704 4.8 17.3 1.0
CAJ H:T55711 4.8 31.2 1.0
CG D:PRO189 4.9 17.9 1.0
C2 H:GHP704 4.9 15.1 1.0
CE2 D:PHE193 4.9 26.8 1.0

Reference:

H.C.Chan, Y.T.Huang, S.Y.Lyu, C.J.Huang, Y.S.Li, Y.C.Liu, C.C.Chou, M.D.Tsai, T.L.Li. Regioselective Deacetylation Based on Teicoplanin-Complexed ORF2 Crystal Structures. Mol.Biosyst. V. 7 1224 2011.
ISSN: ISSN 1742-206X
PubMed: 21267472
DOI: 10.1039/C0MB00320D
Page generated: Sat Jul 20 13:38:46 2024

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