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Chlorine in PDB 6jfj: Crystal Structure of Pullulanase From Paenibacillus Barengoltzii Complex with Maltohexaose and Alpha-Cyclodextrin

Enzymatic activity of Crystal Structure of Pullulanase From Paenibacillus Barengoltzii Complex with Maltohexaose and Alpha-Cyclodextrin

All present enzymatic activity of Crystal Structure of Pullulanase From Paenibacillus Barengoltzii Complex with Maltohexaose and Alpha-Cyclodextrin:
3.2.1.41;

Protein crystallography data

The structure of Crystal Structure of Pullulanase From Paenibacillus Barengoltzii Complex with Maltohexaose and Alpha-Cyclodextrin, PDB code: 6jfj was solved by S.W.Wu, S.Q.Yang, Z.Qin, X.You, P.Huang, Z.Q.Jiang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 49.09 / 1.93
Space group P 2 21 21
Cell size a, b, c (Å), α, β, γ (°) 49.911, 98.179, 140.187, 90.00, 90.00, 90.00
R / Rfree (%) 14.6 / 18.9

Other elements in 6jfj:

The structure of Crystal Structure of Pullulanase From Paenibacillus Barengoltzii Complex with Maltohexaose and Alpha-Cyclodextrin also contains other interesting chemical elements:

Calcium (Ca) 2 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Crystal Structure of Pullulanase From Paenibacillus Barengoltzii Complex with Maltohexaose and Alpha-Cyclodextrin (pdb code 6jfj). 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 Pullulanase From Paenibacillus Barengoltzii Complex with Maltohexaose and Alpha-Cyclodextrin, PDB code: 6jfj:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Chlorine binding site 1 out of 8 in 6jfj

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Chlorine binding site 1 out of 8 in the Crystal Structure of Pullulanase From Paenibacillus Barengoltzii Complex with Maltohexaose and Alpha-Cyclodextrin


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 Pullulanase From Paenibacillus Barengoltzii Complex with Maltohexaose and Alpha-Cyclodextrin within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl737

b:17.6
occ:1.00
 O A:HOH1176 3.1 42.0 1.0
NH1 A:ARG392 3.1 13.8 1.0
NZ A:LYS389 3.2 26.9 1.0
ND2 A:ASN394 3.3 16.5 1.0
CG A:MET382 3.5 16.1 1.0
CB A:MET382 3.6 14.4 1.0
CA A:MET382 3.7 15.5 1.0
N A:MET383 3.7 12.3 1.0
CD A:ARG392 3.7 13.7 1.0
C A:MET382 3.8 17.2 1.0
O A:HOH938 3.8 30.9 1.0
CD A:LYS389 3.9 21.3 1.0
O A:HOH1087 4.0 21.7 1.0
O A:MET383 4.0 17.8 1.0
CE A:LYS389 4.1 20.2 1.0
CZ A:ARG392 4.2 19.6 1.0
NE A:ARG392 4.4 11.6 1.0
CG A:ASN394 4.4 16.2 1.0
C A:MET383 4.4 20.1 1.0
O A:MET382 4.6 18.2 1.0
CA A:MET383 4.7 19.2 1.0
OE2 A:GLU384 4.9 55.0 1.0
OD1 A:ASN394 4.9 14.4 1.0
CG A:LYS389 4.9 18.4 1.0

Chlorine binding site 2 out of 8 in 6jfj

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Chlorine binding site 2 out of 8 in the Crystal Structure of Pullulanase From Paenibacillus Barengoltzii Complex with Maltohexaose and Alpha-Cyclodextrin


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 Pullulanase From Paenibacillus Barengoltzii Complex with Maltohexaose and Alpha-Cyclodextrin within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl738

b:18.5
occ:0.80
 NZ A:LYS179 3.0 16.5 1.0
O A:HOH1083 3.1 29.0 1.0
NE2 A:HIS231 3.1 23.6 1.0
O A:HOH1051 3.2 17.0 1.0
O A:SER247 3.5 15.2 1.0
CE A:LYS179 3.5 18.1 1.0
NH1 A:ARG164 3.6 15.1 1.0
CE1 A:HIS231 3.7 25.5 1.0
CD1 A:LEU227 4.0 20.4 1.0
CB A:LEU227 4.2 22.2 1.0
CD2 A:LEU227 4.3 22.4 1.0
CD A:LYS179 4.3 15.4 1.0
CD2 A:HIS231 4.3 17.2 1.0
CG A:LEU227 4.3 22.3 1.0
O A:HOH1114 4.4 28.0 1.0
C A:SER247 4.6 16.2 1.0
O A:HOH1046 4.6 15.7 1.0
CZ A:ARG164 4.7 18.6 1.0
O A:GLY178 4.7 13.7 1.0
O A:HOH1107 4.7 26.1 1.0
O A:LYS177 4.8 14.8 1.0
CB A:SER247 4.8 13.1 1.0
O A:LEU227 4.9 24.0 1.0
ND1 A:HIS231 5.0 19.8 1.0

Chlorine binding site 3 out of 8 in 6jfj

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Chlorine binding site 3 out of 8 in the Crystal Structure of Pullulanase From Paenibacillus Barengoltzii Complex with Maltohexaose and Alpha-Cyclodextrin


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 Pullulanase From Paenibacillus Barengoltzii Complex with Maltohexaose and Alpha-Cyclodextrin within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl739

b:23.9
occ:1.00
 NE2 A:HIS593 3.0 15.1 1.0
NH1 A:ARG600 3.1 25.0 1.0
CG A:ARG675 3.4 25.8 1.0
CD A:ARG600 3.7 20.8 1.0
CE1 A:HIS593 3.8 13.0 1.0
CG A:ARG600 3.9 14.8 1.0
CD2 A:HIS593 4.0 15.7 1.0
CB A:ARG675 4.0 25.6 1.0
CB A:ARG600 4.0 13.5 1.0
CA A:ARG675 4.1 25.6 1.0
CD A:ARG675 4.2 31.2 1.0
CZ A:ARG600 4.2 35.8 1.0
NE A:ARG675 4.3 24.2 1.0
NE A:ARG600 4.4 32.3 1.0
O A:HOH847 4.7 26.4 1.0
CA A:ARG600 4.7 11.8 1.0
ND1 A:HIS593 5.0 12.5 1.0

Chlorine binding site 4 out of 8 in 6jfj

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Chlorine binding site 4 out of 8 in the Crystal Structure of Pullulanase From Paenibacillus Barengoltzii Complex with Maltohexaose and Alpha-Cyclodextrin


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 Pullulanase From Paenibacillus Barengoltzii Complex with Maltohexaose and Alpha-Cyclodextrin within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl740

b:37.6
occ:1.00
 N A:LYS425 3.1 16.1 1.0
O A:HOH1071 3.1 27.3 1.0
CD A:ARG424 3.7 42.0 1.0
CB A:LYS425 3.7 14.9 1.0
CA A:ARG424 3.9 16.9 1.0
CG A:LYS425 3.9 16.1 1.0
C A:ARG424 4.0 16.3 1.0
CA A:LYS425 4.0 14.9 1.0
O A:ASP423 4.2 19.8 1.0
CD A:LYS425 4.3 20.1 1.0
CG A:ARG424 4.3 38.8 1.0
O A:HOH891 4.3 32.1 1.0
O A:HOH982 4.5 32.4 1.0
CB A:ARG424 4.7 20.5 1.0
O A:LYS425 4.7 16.9 1.0
C A:LYS425 4.8 16.9 1.0
N A:ARG424 4.9 18.8 1.0
NE A:ARG424 4.9 43.2 1.0
C A:ASP423 4.9 18.9 1.0

Chlorine binding site 5 out of 8 in 6jfj

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Chlorine binding site 5 out of 8 in the Crystal Structure of Pullulanase From Paenibacillus Barengoltzii Complex with Maltohexaose and Alpha-Cyclodextrin


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 Pullulanase From Paenibacillus Barengoltzii Complex with Maltohexaose and Alpha-Cyclodextrin within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl741

b:30.3
occ:1.00
 O A:HOH1227 3.0 33.9 1.0
N A:GLY484 3.1 21.5 1.0
NZ A:LYS425 3.2 23.0 1.0
C A:THR482 3.5 18.5 1.0
CA A:THR482 3.6 15.9 1.0
N A:PRO483 3.6 15.9 1.0
CA A:GLY484 3.7 29.8 1.0
CD A:PRO483 3.7 15.6 1.0
CE A:LYS425 3.8 19.5 1.0
O A:THR482 4.1 16.0 1.0
C A:PRO483 4.2 22.3 1.0
CG A:PRO483 4.2 24.6 1.0
C A:GLY484 4.3 35.4 1.0
CB A:THR482 4.3 15.1 1.0
N A:ALA485 4.4 23.1 1.0
O A:SER481 4.4 14.4 1.0
CA A:PRO483 4.4 22.6 1.0
N A:THR482 4.7 12.2 1.0
O A:HOH919 4.9 27.0 1.0
CG2 A:THR482 4.9 14.6 1.0
CB A:PRO483 5.0 23.7 1.0
C A:SER481 5.0 13.6 1.0

Chlorine binding site 6 out of 8 in 6jfj

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Chlorine binding site 6 out of 8 in the Crystal Structure of Pullulanase From Paenibacillus Barengoltzii Complex with Maltohexaose and Alpha-Cyclodextrin


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 Pullulanase From Paenibacillus Barengoltzii Complex with Maltohexaose and Alpha-Cyclodextrin within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl742

b:37.4
occ:1.00
 O A:GLY205 2.8 12.9 1.0
O A:HOH920 2.8 20.8 1.0
O A:HOH1204 2.9 21.1 1.0
O A:HOH802 2.9 66.0 1.0
CG2 A:ILE555 3.5 11.3 1.0
C4 A:PEG719 3.7 46.2 1.0
CB A:LYS559 3.8 18.7 1.0
C A:GLY205 3.9 15.0 1.0
CD A:LYS559 4.0 36.0 1.0
CG A:LYS559 4.2 28.6 1.0
O A:ILE555 4.3 10.1 1.0
CA A:GLY205 4.3 16.2 1.0
O A:HOH893 4.4 25.1 1.0
O2 A:PEG719 4.5 52.8 1.0
O4 A:PEG719 4.5 58.7 1.0
NZ A:LYS559 4.5 56.6 1.0
CG2 A:THR207 4.6 15.3 1.0
C3 A:PEG719 4.7 53.4 1.0
CE A:LYS559 4.7 49.5 1.0
O A:HOH1213 4.8 14.1 1.0
C A:ILE555 4.8 12.6 1.0
O A:HOH959 4.9 13.1 1.0
CB A:ILE555 5.0 9.7 1.0

Chlorine binding site 7 out of 8 in 6jfj

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Chlorine binding site 7 out of 8 in the Crystal Structure of Pullulanase From Paenibacillus Barengoltzii Complex with Maltohexaose and Alpha-Cyclodextrin


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 Pullulanase From Paenibacillus Barengoltzii Complex with Maltohexaose and Alpha-Cyclodextrin within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl743

b:22.4
occ:1.00
 O A:HOH1207 3.0 38.8 1.0
O A:HOH957 3.1 19.1 1.0
O A:HOH917 3.1 17.3 1.0
NE2 A:GLN454 3.5 13.6 1.0
CB A:GLN454 3.6 14.9 1.0
CG A:GLN454 3.9 16.7 1.0
CD2 A:PHE455 3.9 11.8 1.0
CA A:GLN454 3.9 13.6 1.0
N A:PHE455 4.0 11.7 1.0
CD A:GLN454 4.2 16.7 1.0
C A:GLN454 4.3 16.5 1.0
OE1 A:GLN395 4.6 14.0 1.0
CB A:PHE455 4.7 15.5 1.0
CE2 A:PHE455 4.7 13.3 1.0
CG A:PHE455 4.8 13.0 1.0
CA A:PHE455 4.9 15.6 1.0
O A:HOH831 5.0 30.1 1.0

Chlorine binding site 8 out of 8 in 6jfj

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Chlorine binding site 8 out of 8 in the Crystal Structure of Pullulanase From Paenibacillus Barengoltzii Complex with Maltohexaose and Alpha-Cyclodextrin


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 Pullulanase From Paenibacillus Barengoltzii Complex with Maltohexaose and Alpha-Cyclodextrin within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl744

b:31.0
occ:1.00
 NE A:ARG664 3.4 49.6 1.0
NH1 A:ARG664 3.8 46.7 1.0
CD2 A:LEU633 3.9 29.7 1.0
CB A:ALA612 3.9 15.8 1.0
CZ A:ARG664 4.0 58.1 1.0
CG A:ARG664 4.3 27.6 1.0
CD A:ARG664 4.4 47.1 1.0
CB A:ARG664 4.5 20.9 1.0
CD1 A:LEU633 4.6 27.3 1.0
CG A:LEU633 4.9 23.6 1.0

Reference:

S.W.Wu, S.Q.Yang, Z.Qin, X.You, P.Huang, Z.Q.Jiang. Crystal Structure of Pullulanase From Paenibacillus Barengoltzii Complex with Maltohexaose and Alpha-Cyclodextrin To Be Published.
Page generated: Sun Jul 28 02:06:25 2024

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