Receptor
PDB id Resolution Class Description Source Keywords
4V27 1.9 Å EC: 3.2.1.130 STRUCTURE OF THE GH99 ENDO-ALPHA-MANNANASE FROM BACTEROIDES XYLANISOLVENS IN COMPLEX WITH MANNOSE-ALPHA-1,3-ISOFAGOMINE BACTEROIDES XYLANISOLVENS HYDROLASE GH99 CAZY MANNAN BACTEROIDES POLYSACCHARIDE UTILISATION ENZYME-CARBOHYDRATE INTERACTION INHIBITOR GLINHIBITION
Ref.: STRUCTURAL AND KINETIC DISSECTION OF THE ENDO-ALPHA-1,2-MANNANASE ACTIVITY OF BACTERIAL GH99 GLYCOSIDE HYDROLASES FROM BACTEROIDES SPP. CHEMISTRY V. 21 1966 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MAN IFM A:500;
 Valid;
 none;
 Kd = 217 nM
n/a n/a
EDO A:601;
A:600;
A:602;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
62.068 C2 H6 O2 C(CO)...
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: MAN IFM; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Similar Ligands (3D)
Ligand no: 1; Ligand: MAN IFM; Similar ligands found: 54
No: Ligand Similarity coefficient
1 MAN IFM 1.0000
2 7D1 MAN 0.9955
3 DGO MAN 0.9921
4 GLC IFM 0.9834
5 MAN MNM 0.9713
6 MAN G63 0.9709
7 GLC 7LQ 0.9658
8 GDQ GLC 0.9586
9 MAN MAN 0.9559
10 GLC DMJ 0.9514
11 GLC GLC 0.9389
12 BWG 0.9344
13 DGO Z61 0.9315
14 XMM 0.9213
15 BGC GLC 0.9188
16 MAN GLC 0.9181
17 MMA MAN 0.9169
18 ZEL MAN 0.9157
19 RZM 0.9140
20 GLA BEZ 0.9107
21 SER MAN 0.9085
22 NOJ GLC 0.8993
23 RR7 GLC 0.8966
24 ADN 0.8902
25 FRU GLC 0.8881
26 BMA IFM 0.8870
27 XYP GCU 0.8869
28 2M8 0.8856
29 MTP 0.8852
30 GLC Z9N 0.8847
31 GLC BGC 0.8842
32 DMJ MAN 0.8824
33 XYA 0.8809
34 MYG 0.8806
35 MAN MVL 0.8802
36 XYS XYS 0.8759
37 Z4R MAN 0.8749
38 26A 0.8743
39 GLA GLC 0.8714
40 GAL FUC 0.8711
41 5AD 0.8710
42 FMB 0.8709
43 NOS 0.8699
44 AD3 0.8695
45 TOP 0.8686
46 TBN 0.8673
47 MMA LDY 0.8669
48 5ID 0.8641
49 FTU 0.8616
50 BMA BMA 0.8607
51 GAL GAL 0.8602
52 EKH 0.8593
53 P2C 0.8579
54 RAM GAD 0.8564
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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