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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: 74
This union binding pocket(no: 1) in the query (biounit: 2wda.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 1E2S CSN 1.02249
2 6FX0 E9T 1.54185
3 3G4G D71 1.90024
4 5UIJ TYD 1.97531
5 6FFL GLC GLC GLC 2.06186
6 3TDC 0EU 2.0915
7 4NE2 SH2 2.09581
8 4NE2 ADP 2.09581
9 6MVU K4V 2.22222
10 2WOX NDP 2.22222
11 4I3V NAD 2.2541
12 3KFC 61X 2.37154
13 3VZ3 NAP 2.407
14 5NTW 98N 2.72374
15 2H7C COA 2.76753
16 2ZYJ PGU 2.77078
17 3IPQ 965 2.82686
18 3GZ9 D32 2.97398
19 5H86 BCO 2.97619
20 5AZC PGT 3
21 1SR7 MOF 3.0888
22 3VVY ET 3.09278
23 3G5D 1N1 3.14685
24 1Z0S ATP 3.23741
25 3F3E LEU 3.46821
26 4XCP PLM 3.52941
27 4LAE NAP 3.59281
28 4LAE 1VM 3.59281
29 3T03 3T0 3.66013
30 5D9J 0N8 3.74332
31 1T90 NAD 3.90947
32 4ER2 IVA VAL VAL STA ALA STA 3.93939
33 2PSJ CEI 4.07523
34 5LUN OGA 4.26136
35 5LUN ARG 4.26136
36 2JFZ 003 4.31373
37 2JFZ DGL 4.31373
38 5W8E ADE 4.52489
39 5K7K 6RJ 4.61216
40 2P4Y C03 4.69314
41 1XVB 3BR 4.70588
42 2BP1 FLC 4.72222
43 4URL XAM 4.92611
44 5IXK 6EW 5.26316
45 5IH1 6BQ 5.29801
46 5IH1 GDP 5.29801
47 4WW8 VD9 5.32319
48 5I8F ML1 5.45455
49 2HHP FLC 5.4717
50 3OKI OKI 6.86695
51 3ZLR X0B 6.96203
52 3RUU 37G 6.9869
53 1KJM ALA GLN PHE SER ALA SER ALA SER ARG 7
54 6A5Y 9R0 7.01754
55 3HX3 RET 7.27848
56 2J1P GRG 7.50853
57 3AY6 BGC 7.80669
58 3AY6 NAI 7.80669
59 3EM0 CHD 7.97101
60 5FVJ ACO 8.43373
61 5IUW IAC 8.65191
62 3QFJ LEU LEU PHE GLY PHE PRO VAL TYR VAL 9
63 5JHD GLY ILE LEU GLY PHE VAL PHE THR LEU 9
64 5C0C ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 9
65 1OGA GLY ILE LEU GLY PHE VAL PHE THR LEU 9
66 5U98 1KX 9.09091
67 6BJ3 ILE PRO LEU THR GLU GLU ALA GLU LEU 9.09091
68 3GPO APR 9.52381
69 5B4B LP5 11.2903
70 4IAE 1DX 11.6402
71 4NSQ COA 12.1053
72 3FRQ ERY 14.8718
73 1HMU ASG GCD 37
74 2E22 MAN 48.5372
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