Receptor
PDB id Resolution Class Description Source Keywords
5MEL 1.2 Å EC: 3.2.1.130 STRUCTURE OF AN E333Q VARIANT OF THE GH99 ENDO-ALPHA-MANNANA BACTEROIDES XYLANISOLVENS IN COMPLEX WITH GLC-ALPHA-1,3-(3R( HYDROXYMETHYL)CYCLOHEX-1,2-ENE-3,4-DIOL BACTEROIDES XYLANISOLVENS XB1A ENDOMANNANASE GH99 HYDROLASE
Ref.: CONTRIBUTION OF SHAPE AND CHARGE TO THE INHIBITION FAMILY GH99 ENDO-ALPHA-1,2-MANNANASE. J. AM. CHEM. SOC. V. 139 1089 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GLC 7LQ A:403;
 Valid;
 none;
 submit data
306.311 n/a O(C1C...
ACT A:402;
A:401;
 Invalid;
Invalid;
 none;
none;
 submit data
59.044 C2 H3 O2 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5LYR 1.14 Å EC: 3.2.1.130 STRUCTURE OF THE GH99 ENDO-ALPHA-MANNANASE FROM BACTEROIDES XYLANISOLVENS IN COMPLEX WITH MANNOSE-ALPHA-1,3-NOEUROMYCIN BACTEROIDES XYLANISOLVENS XB1A ENDOMANNANASE ENDOMANNOSIDASE GH99 NOEUROMYCIN HYDROLASE N- GLYCOSYLATION GLYCOSYLATION INHIBITOR INHIBITION SHAPE CHARHYDROLASE
Ref.: CONTRIBUTION OF SHAPE AND CHARGE TO THE INHIBITION FAMILY GH99 ENDO-ALPHA-1,2-MANNANASE. J. AM. CHEM. SOC. V. 139 1089 2017
Members (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5M03 - MAN MAN n/a n/a
2 6HMH - GDQ GLC n/a n/a
3 5MC8 - DGO MAN n/a n/a
4 6HMG - GDQ GLC n/a n/a
5 6FAR - MAN MVL n/a n/a
6 5LYR Kd = 0.013 uM MAN MNM n/a n/a
7 4AD5 - MAN MAN n/a n/a
8 4V27 Kd = 217 nM MAN IFM n/a n/a
9 5M5D Kd = 111 uM DGO MAN n/a n/a
10 5M3W - 7D1 MAN n/a n/a
11 4AD2 Kd = 625 nM GLC IFM n/a n/a
12 4AD3 Kd = 24 uM GLC DMJ n/a n/a
13 5M17 Kd = 221 uM 7D1 MAN n/a n/a
14 6FAM - MAN G63 n/a n/a
15 4V28 - MAN 4MU MAN n/a n/a
16 4AD4 - MAN MAN n/a n/a
17 5MEL - GLC 7LQ n/a n/a
70% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5M03 - MAN MAN n/a n/a
2 6HMH - GDQ GLC n/a n/a
3 5MC8 - DGO MAN n/a n/a
4 6HMG - GDQ GLC n/a n/a
5 6FAR - MAN MVL n/a n/a
6 5LYR Kd = 0.013 uM MAN MNM n/a n/a
7 4AD5 - MAN MAN n/a n/a
8 4V27 Kd = 217 nM MAN IFM n/a n/a
9 5M5D Kd = 111 uM DGO MAN n/a n/a
10 5M3W - 7D1 MAN n/a n/a
11 4AD2 Kd = 625 nM GLC IFM n/a n/a
12 4AD3 Kd = 24 uM GLC DMJ n/a n/a
13 5M17 Kd = 221 uM 7D1 MAN n/a n/a
14 6FAM - MAN G63 n/a n/a
15 4V28 - MAN 4MU MAN n/a n/a
16 4AD4 - MAN MAN n/a n/a
17 5MEL - GLC 7LQ n/a n/a
50% Homology Family (17)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5M03 - MAN MAN n/a n/a
2 6HMH - GDQ GLC n/a n/a
3 5MC8 - DGO MAN n/a n/a
4 6HMG - GDQ GLC n/a n/a
5 6FAR - MAN MVL n/a n/a
6 5LYR Kd = 0.013 uM MAN MNM n/a n/a
7 4AD5 - MAN MAN n/a n/a
8 4V27 Kd = 217 nM MAN IFM n/a n/a
9 5M5D Kd = 111 uM DGO MAN n/a n/a
10 5M3W - 7D1 MAN n/a n/a
11 4AD2 Kd = 625 nM GLC IFM n/a n/a
12 4AD3 Kd = 24 uM GLC DMJ n/a n/a
13 5M17 Kd = 221 uM 7D1 MAN n/a n/a
14 6FAM - MAN G63 n/a n/a
15 4V28 - MAN 4MU MAN n/a n/a
16 4AD4 - MAN MAN n/a n/a
17 5MEL - GLC 7LQ n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: GLC 7LQ; Similar ligands found: 26
No: Ligand ECFP6 Tc MDL keys Tc
1 GLC 7LQ 1 1
2 DGO MAN 0.52459 0.970588
3 ISX 0.46875 0.72093
4 9MR 0.446154 0.704545
5 IFM BGC 0.446154 0.673913
6 GLC IFM 0.439394 0.688889
7 BQZ 0.438596 0.909091
8 BGC GLA GAL 0.42623 0.885714
9 RR7 GLC 0.421875 0.837838
10 GAL GLA 0.419355 0.885714
11 MAN MNM 0.41791 0.632653
12 NOY BGC 0.41791 0.632653
13 MAN MAN 0.412698 0.885714
14 MGL GAL 0.40625 0.837838
15 RZM 0.40625 0.652174
16 MBG GAL 0.40625 0.837838
17 GDQ GLC 0.405797 0.632653
18 MBG GLA 0.403226 0.837838
19 BGC OXZ 0.402985 0.632653
20 GLC G6P 0.4 0.744186
21 A2G GAL 0.4 0.659574
22 7D1 MAN 0.4 0.837838
23 AMG 0.4 0.857143
24 GYP 0.4 0.857143
25 MBG 0.4 0.857143
26 MMA 0.4 0.857143
Similar Ligands (3D)
Ligand no: 1; Ligand: GLC 7LQ; Similar ligands found: 44
No: Ligand Similarity coefficient
1 GLC DMJ 0.9692
2 MAN IFM 0.9658
3 GLC GLC 0.9524
4 MAN G63 0.9466
5 BGC GLC 0.9446
6 DGO Z61 0.9370
7 FRU GLC 0.9263
8 NOJ GLC 0.9218
9 MAN GLC 0.9172
10 GLA BEZ 0.9155
11 XYP GCU 0.9107
12 TW7 GLC 0.9073
13 GLC Z9N 0.9059
14 GLC BGC 0.9047
15 MA1 GLC 0.9002
16 MYG 0.8997
17 SGC GLC 0.8972
18 ZEL MAN 0.8925
19 RAM GAD 0.8892
20 BGC BGC 0.8881
21 6MD 0.8861
22 XYP XYS 0.8860
23 ADN 0.8838
24 XXX 0.8838
25 GLC GLA 0.8829
26 NOS 0.8789
27 GAL FUC 0.8782
28 MTP 0.8779
29 GLC FRU 0.8767
30 GAL GAL 0.8767
31 BDF GLC 0.8739
32 BGC GLA 0.8733
33 XYA 0.8721
34 DSQ 0.8718
35 TOP 0.8678
36 XYP XDN 0.8670
37 XDN XYP 0.8670
38 FMB 0.8632
39 DBM 0.8616
40 5N5 0.8613
41 1DA 0.8609
42 BMA MAN 0.8607
43 XYS XYS 0.8600
44 26A 0.8583
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5LYR; Ligand: MAN MNM; 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: 5lyr.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
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