Receptor
PDB id Resolution Class Description Source Keywords
2WDA 2.3 Å EC: 4.2.2.1 THE X-RAY STRUCTURE OF THE STREPTOMYCES COELICOLOR A3 CHONDROITIN AC LYASE IN COMPLEX WITH CHONDROITIN SULPHATE STREPTOMYCES VIOLACEORUBER LYASE HYALURONATE LYASE CHONDROITIN LYASE FAMILY 8
Ref.: CRYSTAL STRUCTURES OF A FAMILY 8 POLYSACCHARIDE LYASE REVEAL OPEN AND HIGHLY OCCLUDED SUBSTRATE-BINDING CLEFT CONFORMATIONS. PROTEINS V. 79 965 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMT A:1766;
A:1767;
A:1768;
A:1769;
A:1770;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
46.025 C H2 O2 C(=O)...
GOL A:1771;
A:1772;
A:1773;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
L42 A:1784;
Valid;
none;
submit data
459.38 C14 H21 N O14 S CC(=O...
MG A:1783;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
PEG A:1774;
A:1775;
A:1776;
A:1777;
A:1778;
A:1779;
A:1780;
A:1781;
A:1782;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
106.12 C4 H10 O3 C(COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2WDA 2.3 Å EC: 4.2.2.1 THE X-RAY STRUCTURE OF THE STREPTOMYCES COELICOLOR A3 CHONDROITIN AC LYASE IN COMPLEX WITH CHONDROITIN SULPHATE STREPTOMYCES VIOLACEORUBER LYASE HYALURONATE LYASE CHONDROITIN LYASE FAMILY 8
Ref.: CRYSTAL STRUCTURES OF A FAMILY 8 POLYSACCHARIDE LYASE REVEAL OPEN AND HIGHLY OCCLUDED SUBSTRATE-BINDING CLEFT CONFORMATIONS. PROTEINS V. 79 965 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2WDA - L42 C14 H21 N O14 S CC(=O)N[C@....
2 2WCO - GC4 NAG n/a n/a
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2WDA - L42 C14 H21 N O14 S CC(=O)N[C@....
2 2WCO - GC4 NAG 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 2 families.
1 2WDA - L42 C14 H21 N O14 S CC(=O)N[C@....
2 2WCO - GC4 NAG n/a n/a
3 1RWH - ASG GCT ASG GAD n/a n/a
4 1RWF - GAD ASG ACT ASG n/a n/a
5 1RWC - NAG GAD n/a n/a
6 1RWG - GAD ASG GCT ASG n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: L42; Similar ligands found: 32
No: Ligand ECFP6 Tc MDL keys Tc
1 L42 1 1
2 HS2 0.697368 0.730159
3 UCD 0.697368 0.71875
4 NGK GCD 0.682927 0.968254
5 GCD ASG 0.682927 0.968254
6 GCD 8EX 0.549451 0.9375
7 GAD NDG 0.547619 0.707692
8 NGA GCD 0.547619 0.707692
9 GCD NGA 0.547619 0.707692
10 NAG GAD 0.547619 0.707692
11 ASG BDP ASG GCD 0.542857 0.924242
12 ASG 0.486842 0.904762
13 ASG GCD 0.478261 0.907692
14 NG6 GCD 0.473118 0.923077
15 GCD NG6 0.473118 0.923077
16 FUC NDG GAL 0.433333 0.636364
17 GAL NDG FUC 0.433333 0.636364
18 ASG IDR IDR ASG 0.423077 0.880597
19 BCW 0.414894 0.651515
20 GAL NDG FUC FUC 0.414894 0.651515
21 GAL NAG FUC FUC 0.414894 0.651515
22 FUC GAL NDG FUC 0.414894 0.651515
23 BDZ 0.414894 0.651515
24 FUC NAG GAL FUC 0.414894 0.651515
25 FUC NDG GAL FUC 0.414894 0.651515
26 FUC GAL NAG FUC 0.414894 0.651515
27 GAL A2G 0.404762 0.646154
28 GAL NDG 0.404762 0.646154
29 GAL NGA 0.404762 0.646154
30 NLC 0.404762 0.646154
31 NDG GAL 0.404762 0.646154
32 A2G GAL 0.404762 0.646154
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WDA; Ligand: L42; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2wda.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
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