Receptor
PDB id Resolution Class Description Source Keywords
2WKW 2.03 Å EC: 3.-.-.- ALCALIGENES ESTERASE COMPLEXED WITH PRODUCT ANALOGUE ALCALIGENES SP. HYDROLASE HYDROLASE(CARBOXYLIC ESTERASE) ESTERASE ATOMIC RESOLUTION ALPHA/BETA HYDROLASE
Ref.: THE ATOMIC-RESOLUTION STRUCTURE OF A NOVEL BACTERIA ESTERASE. STRUCTURE V. 8 143 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:1325;
A:1326;
A:1327;
A:1330;
B:1324;
B:1325;
B:1327;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SO4 A:1323;
A:1324;
A:1328;
A:1329;
B:1323;
B:1326;
B:1328;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
W22 A:577;
B:577;
Valid;
Valid;
none;
none;
submit data
234.251 C12 H14 N2 O3 CN1Cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2WKW 2.03 Å EC: 3.-.-.- ALCALIGENES ESTERASE COMPLEXED WITH PRODUCT ANALOGUE ALCALIGENES SP. HYDROLASE HYDROLASE(CARBOXYLIC ESTERASE) ESTERASE ATOMIC RESOLUTION ALPHA/BETA HYDROLASE
Ref.: THE ATOMIC-RESOLUTION STRUCTURE OF A NOVEL BACTERIA ESTERASE. STRUCTURE V. 8 143 2000
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 312 families.
1 2WKW - W22 C12 H14 N2 O3 CN1Cc2cccc....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 261 families.
1 2WKW - W22 C12 H14 N2 O3 CN1Cc2cccc....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 214 families.
1 2WKW - W22 C12 H14 N2 O3 CN1Cc2cccc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: W22; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 W22 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: W22; Similar ligands found: 39
No: Ligand Similarity coefficient
1 9UG 0.8913
2 KWQ 0.8902
3 EY7 0.8885
4 G1P 0.8842
5 7FF 0.8827
6 5V5 0.8814
7 GC2 0.8809
8 F95 0.8793
9 5V6 0.8793
10 WUB 0.8793
11 VYM 0.8784
12 KW8 0.8783
13 NGO 0.8775
14 M3Q 0.8767
15 5UH 0.8758
16 790 0.8745
17 CSN 0.8731
18 67Y 0.8721
19 TXW 0.8721
20 CX4 0.8691
21 VKE 0.8687
22 TQL 0.8666
23 KWH 0.8660
24 GFP 0.8655
25 FWB 0.8650
26 QMS 0.8641
27 GPM 0.8639
28 YKG 0.8636
29 P9T 0.8625
30 TWB 0.8618
31 2J9 0.8609
32 FUJ 0.8604
33 I2E 0.8602
34 JV4 0.8599
35 7M6 0.8588
36 GTV 0.8583
37 T6Z 0.8580
38 JYK 0.8551
39 H05 0.8531
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WKW; Ligand: W22; 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: 2wkw.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2WKW; Ligand: W22; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2wkw.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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