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: 31
No: Ligand ECFP6 Tc MDL keys Tc
1 L42 1 1
2 HS2 0.697368 0.730159
3 UCD 0.697368 0.71875
4 GCD ASG 0.586207 0.921875
5 NGK GCD 0.586207 0.921875
6 GAD NDG 0.547619 0.707692
7 NGA GCD 0.547619 0.707692
8 GCD NGA 0.547619 0.707692
9 NAG GAD 0.547619 0.707692
10 ASG 0.486842 0.904762
11 ASG BDP ASG GCD 0.472727 0.893939
12 GCD NG6 0.457447 0.878788
13 NG6 GCD 0.457447 0.878788
14 GAL NDG FUC 0.433333 0.636364
15 FUC NAG GAL 0.433333 0.636364
16 FUC NDG GAL 0.433333 0.636364
17 GAL NAG FUC 0.433333 0.636364
18 GAL NAG FUC FUC 0.414894 0.651515
19 FUC GAL NDG FUC 0.414894 0.651515
20 FUC NAG GAL FUC 0.414894 0.651515
21 FUC NDG GAL FUC 0.414894 0.651515
22 GAL NDG FUC FUC 0.414894 0.651515
23 FUC GAL NAG FUC 0.414894 0.651515
24 BDZ 0.414894 0.651515
25 BCW 0.414894 0.651515
26 GAL NGA 0.404762 0.646154
27 A2G GAL 0.404762 0.646154
28 GAL NDG 0.404762 0.646154
29 GAL A2G 0.404762 0.646154
30 NDG GAL 0.404762 0.646154
31 NLC 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: 32
This union binding pocket(no: 1) in the query (biounit: 2wda.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3G4G D71 0.01042 0.42027 1.90024
2 3TDC 0EU 0.005848 0.45713 2.0915
3 3KFC 61X 0.03587 0.40929 2.37154
4 2QE4 JJ3 0.02813 0.43433 2.41935
5 2ZYJ PGU 0.04535 0.40082 2.77078
6 5H86 BCO 0.01143 0.43427 2.97619
7 5AZC PGT 0.04901 0.42751 3
8 1SR7 MOF 0.03345 0.41386 3.0888
9 3F3E LEU 0.02144 0.42802 3.46821
10 4LAE 1VM 0.04033 0.42524 3.59281
11 4LAE NAP 0.04033 0.42524 3.59281
12 3T03 3T0 0.005639 0.43637 3.66013
13 1T90 NAD 0.04892 0.4011 3.90947
14 4ER2 IVA VAL VAL STA ALA STA 0.04662 0.41155 3.93939
15 2PSJ CEI 0.004952 0.42669 4.07523
16 5LUN ARG 0.02102 0.41906 4.26136
17 5LUN OGA 0.02102 0.41906 4.26136
18 2JFZ 003 0.03051 0.43555 4.31373
19 2JFZ DGL 0.04978 0.42201 4.31373
20 5W8E ADE 0.008375 0.44532 4.52489
21 5IH1 GDP 0.01693 0.44019 5.29801
22 5IH1 6BQ 0.01693 0.44019 5.29801
23 3HX3 RET 0.01664 0.40887 7.27848
24 2J1P GRG 0.03292 0.40399 7.50853
25 5FVJ ACO 0.03592 0.40891 8.43373
26 3QFJ LEU LEU PHE GLY PHE PRO VAL TYR VAL 0.02634 0.42763 9
27 5JHD GLY ILE LEU GLY PHE VAL PHE THR LEU 0.04552 0.4127 9
28 5U98 1KX 0.04205 0.42756 9.09091
29 5B4B LP5 0.02 0.42148 11.2903
30 3FRQ ERY 0.01213 0.42715 14.8718
31 1HMU ASG GCD 0.0000006651 0.50516 37
32 2E22 MAN 0.0005598 0.47668 48.5372
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