Receptor
PDB id Resolution Class Description Source Keywords
1X1I 1.8 Å EC: 4.2.2.12 CRYSTAL STRUCTURE OF XANTHAN LYASE (N194A) COMPLEXED WITH A PRODUCT BACILLUS SP. GL1 ALPHA/ALPHA BARREL BETA SANDWICH LYASE
Ref.: CRYSTAL STRUCTURE OF BACILLUS SP. GL1 XANTHAN LYASE COMPLEXED WITH A SUBSTRATE: INSIGHTS INTO THE ENZYME REACTION MECHANISM J.MOL.BIOL. V. 350 974 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
46M A:780;
 Valid;
 none;
 submit data
250.203 C9 H14 O8 C[C@@...
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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: 46M; 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: 46M; Similar ligands found: 71
No: Ligand Similarity coefficient
1 2K8 0.9357
2 ZZZ 0.9213
3 0FK 0.9155
4 1SS 0.9085
5 HBI 0.9055
6 H4B 0.9055
7 44V 0.9047
8 5NS 0.9033
9 QMR 0.9005
10 APS 0.8980
11 DX3 0.8968
12 2L3 0.8952
13 4AB 0.8927
14 H2B 0.8925
15 JF1 0.8921
16 ARP 0.8920
17 6ME 0.8896
18 15N 0.8892
19 BHS 0.8870
20 0J4 0.8863
21 AP4 0.8853
22 ROI 0.8852
23 EN1 0.8847
24 BIO 0.8832
25 JVN 0.8831
26 7AP 0.8818
27 NAG 0.8817
28 5AD 0.8809
29 HKD 0.8805
30 S0G 0.8792
31 OCZ 0.8791
32 2LB 0.8786
33 YOF 0.8784
34 DNA 0.8782
35 GF1 0.8779
36 TRP 0.8774
37 1SV 0.8757
38 DUR 0.8738
39 5NE 0.8736
40 DDU 0.8734
41 EXL 0.8732
42 NDG 0.8728
43 GC3 0.8722
44 BNX 0.8714
45 OA3 0.8705
46 CC5 0.8698
47 LAO 0.8684
48 3Y7 0.8681
49 EXD 0.8680
50 CTS 0.8677
51 JTH 0.8674
52 78U 0.8668
53 54Z 0.8660
54 5RO 0.8659
55 W8G 0.8652
56 9BF 0.8648
57 4OG 0.8632
58 2C2 0.8627
59 0J2 0.8622
60 5MD 0.8598
61 LNR 0.8595
62 NHG 0.8594
63 DCZ 0.8577
64 AKD 0.8573
65 X05 0.8572
66 GAE 0.8563
67 9UL 0.8561
68 091 0.8559
69 3D1 0.8545
70 QUS 0.8533
71 NVU 0.8528
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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