Receptor
PDB id Resolution Class Description Source Keywords
4YZA 1.25 Å EC: 4.2.2.2 C. BESCII FAMILY 3 PECTATE LYASE DOUBLE MUTANT K108A/Q111A I WITH TRIGALACTURONIC ACID CALDICELLULOSIRUPTOR BESCII (STRAIN AT1888 / DSM 6725 / Z-1320) PL3 PARALLEL BETA-HELIX LYASE
Ref.: THE CATALYTIC MECHANISM AND UNIQUE LOW PH OPTIMUM O CALDICELLULOSIRUPTOR BESCII FAMILY 3 PECTATE LYASE. ACTA CRYSTALLOGR.,SECT.D V. 71 1946 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GTR ADA ADA B:210;
A:216;
 Valid;
Valid;
 none;
none;
 submit data
n/a n/a
ADA ADA ADA A:213;
D:1;
 Valid;
Valid;
 none;
none;
 submit data
527.364 n/a O=C([...
CA A:203;
B:205;
B:202;
B:203;
A:205;
A:202;
B:204;
A:201;
A:204;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Invalid;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
40.078 Ca [Ca+2...
MRD A:208;
 Invalid;
 none;
 submit data
118.174 C6 H14 O2 C[C@H...
MPD A:206;
A:207;
B:201;
B:206;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
118.174 C6 H14 O2 C[C@@...
IMD A:209;
 Invalid;
 none;
 submit data
69.085 C3 H5 N2 c1c[n...
X1X ADA ADA C:1;
 Valid;
 none;
 submit data
n/a n/a
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4YZ0 1.15 Å EC: 4.2.2.2 C. BESCII FAMILY 3 PECTATE LYASE DOUBLE MUTANT K108A/E39Q IN WITH TRIGALACTURONIC ACID CALDICELLULOSIRUPTOR BESCII (STRAIN AT1888 / DSM 6725 / Z-1320) PL3 PARALLEL BETA-HELIX LYASE
Ref.: THE CATALYTIC MECHANISM AND UNIQUE LOW PH OPTIMUM O CALDICELLULOSIRUPTOR BESCII FAMILY 3 PECTATE LYASE. ACTA CRYSTALLOGR.,SECT.D V. 71 1946 2015
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4YZX - GTR ADA ADA n/a n/a
2 4YZQ - ADA ADA ADA n/a n/a
3 4YZA - ADA ADA ADA n/a n/a
4 4Z06 - ADA C6 H10 O7 [C@@H]1([C....
5 4Z03 - GTR ADA ADA n/a n/a
6 4YZ0 - X0X ADA ADA n/a n/a
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4YZX - GTR ADA ADA n/a n/a
2 4YZQ - ADA ADA ADA n/a n/a
3 4YZA - ADA ADA ADA n/a n/a
4 4Z06 - ADA C6 H10 O7 [C@@H]1([C....
5 4Z03 - GTR ADA ADA n/a n/a
6 4YZ0 - X0X ADA ADA n/a n/a
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4YZX - GTR ADA ADA n/a n/a
2 4YZQ - ADA ADA ADA n/a n/a
3 4YZA - ADA ADA ADA n/a n/a
4 4Z06 - ADA C6 H10 O7 [C@@H]1([C....
5 4Z03 - GTR ADA ADA n/a n/a
6 4YZ0 - X0X ADA ADA n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GTR ADA ADA; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Ligand no: 2; Ligand: ADA ADA ADA; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 ADA ADA ADA 1 1
2 ADA ADA ADA ADA ADA ADA 0.625 0.857143
3 ADA ADA ADA ADA ADA 0.625 0.857143
4 ADA ADA ADA ADA 0.625 0.857143
5 ADA ADA 0.5625 0.828571
6 ADA M8C M8C M8C ADA ADA 0.533333 0.789474
7 ADA M8C M8C M8C M8C ADA 0.506667 0.789474
8 ADA ADA ADA ADA ADA M8C 0.48 0.810811
9 RAM ADA RAM 0.472973 0.72973
10 M8C ADA ADA ADA ADA M8C 0.461538 0.789474
11 XYP GCU 0.457143 0.868421
12 ADA ADA ADA ADA M8C M8C 0.45 0.789474
13 M8C ADA ADA ADA M8C M8C 0.45 0.789474
14 LGU MAV BEM 0.447368 0.942857
15 GTR RAM GTR RAM GTR RAM 0.4375 0.810811
16 XYP XYP GCV 0.402299 0.868421
Ligand no: 3; Ligand: X1X ADA ADA; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Similar Ligands (3D)
Ligand no: 1; Ligand: GTR ADA ADA; Similar ligands found: 4
No: Ligand Similarity coefficient
1 GTR ADA ADA 1.0000
2 ADA ADA ADA 0.9882
3 X0X ADA ADA 0.9781
4 X1X ADA ADA 0.9629
Ligand no: 2; Ligand: ADA ADA ADA; Similar ligands found: 3
No: Ligand Similarity coefficient
1 GTR ADA ADA 0.9882
2 X1X ADA ADA 0.9776
3 X0X ADA ADA 0.9756
Ligand no: 3; Ligand: X1X ADA ADA; Similar ligands found: 4
No: Ligand Similarity coefficient
1 X1X ADA ADA 1.0000
2 ADA ADA ADA 0.9776
3 X0X ADA ADA 0.9750
4 GTR ADA ADA 0.9629
Similar Binding Sites (Proteins are less than 50% similar to leader) APoc FAQ
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