Receptor
PDB id Resolution Class Description Source Keywords
1J0N 2.4 Å EC: 4.2.2.12 CRYSTAL STRUCTURE OF BACILLUS SP. GL1 XANTHAN LYASE THAT ACT CHAINS OF XANTHAN BACILLUS SP. ALPHA/ALPHA BARREL ANTI-PARALLEL BETA-SHEET LYASE
Ref.: CRYSTAL STRUCTURE OF BACILLUS SP. GL1 XANTHAN LYASE ACTS ON THE SIDE CHAINS OF XANTHAN. J.BIOL.CHEM. V. 278 7663 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:779;
 Part of Protein;
 none;
 submit data
40.078 Ca [Ca+2...
CEG A:780;
 Valid;
 none;
 submit data
250.203 C9 H14 O8 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2E22 2.4 Å EC: 4.2.2.12 CRYSTAL STRUCTURE OF XANTHAN LYASE IN COMPLEX WITH MANNOSE BACILLUS SP. XANTHAN MANNOSE POLYSACCHARIDE LYASE LYASE
Ref.: A STRUCTURAL FACTOR RESPONSIBLE FOR SUBSTRATE RECOG BACILLUS SP. GL1 XANTHAN LYASE THAT ACTS SPECIFICAL PYRUVATED SIDE CHAINS OF XANTHAN BIOCHEMISTRY V. 46 781 2007
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1J0N - CEG C9 H14 O8 C[C@@]1(OC....
2 1X1I - 46M C9 H14 O8 C[C@@]1(OC....
3 1X1J - 46D C15 H22 O14 C[C@@]1(OC....
4 2E22 Ki = 837 mM MAN C6 H12 O6 C([C@@H]1[....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1J0N - CEG C9 H14 O8 C[C@@]1(OC....
2 1X1I - 46M C9 H14 O8 C[C@@]1(OC....
3 1X1J - 46D C15 H22 O14 C[C@@]1(OC....
4 2E22 Ki = 837 mM MAN C6 H12 O6 C([C@@H]1[....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1J0N - CEG C9 H14 O8 C[C@@]1(OC....
2 1X1I - 46M C9 H14 O8 C[C@@]1(OC....
3 1X1J - 46D C15 H22 O14 C[C@@]1(OC....
4 2E22 Ki = 837 mM MAN C6 H12 O6 C([C@@H]1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: CEG; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 8VR 1 1
2 CEG 1 1
3 46M 1 1
4 CDG 0.607143 0.864865
5 46D 0.536232 0.916667
6 6LA 0.515625 0.666667
Similar Ligands (3D)
Ligand no: 1; Ligand: CEG; Similar ligands found: 62
No: Ligand Similarity coefficient
1 2K8 0.9432
2 1SS 0.9190
3 5AD 0.9078
4 ZZZ 0.9043
5 QMR 0.9033
6 0J4 0.9018
7 0FK 0.8983
8 AP4 0.8958
9 BIO 0.8954
10 CTE 0.8930
11 4AB 0.8925
12 HBI 0.8925
13 H2B 0.8925
14 2L3 0.8923
15 6ME 0.8887
16 OCZ 0.8874
17 JF1 0.8869
18 1SV 0.8851
19 5NS 0.8839
20 BNX 0.8823
21 CC5 0.8804
22 NAG 0.8790
23 15N 0.8790
24 GC3 0.8773
25 DUR 0.8763
26 TRP 0.8757
27 H4B 0.8743
28 THM 0.8734
29 GF1 0.8716
30 LLT 0.8700
31 ROI 0.8694
32 HA7 0.8690
33 ONZ 0.8690
34 5RO 0.8686
35 HKD 0.8671
36 2LB 0.8670
37 GDL 0.8657
38 TSR 0.8653
39 WSD 0.8646
40 SY4 0.8642
41 DTR 0.8637
42 CTS 0.8636
43 S0G 0.8636
44 9R5 0.8634
45 EXR 0.8624
46 G1P 0.8624
47 NDG 0.8620
48 QNA 0.8619
49 6J9 0.8618
50 44V 0.8613
51 JVN 0.8613
52 CTN 0.8606
53 IOS 0.8600
54 BQ2 0.8593
55 DNA 0.8593
56 92O 0.8585
57 IAC 0.8584
58 61M 0.8564
59 MQB 0.8561
60 URI 0.8556
61 NVU 0.8555
62 W8G 0.8506
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2E22; Ligand: MAN; 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: 2e22.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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