Receptor
PDB id Resolution Class Description Source Keywords
3WAU 1.7 Å EC: 2.4.1.281 CRYSTAL STRUCTURE OF 4-O-BETA-D-MANNOSYL-D-GLUCOSE PHOSPHORY COMPLEXED WITH M1P BACTEROIDES FRAGILIS 5-BLADED BETA PROPELLER FOLD PHOSPHORYLASE MANNAN BIODEGRATRANSFERASE
Ref.: STRUCTURE OF NOVEL ENZYME IN MANNAN BIODEGRADATION 4-O-BETA-D-MANNOSYL-D-GLUCOSE PHOSPHORYLASE MGP J.MOL.BIOL. V. 425 4468 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PO4 A:402;
A:401;
B:402;
B:401;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
94.971 O4 P [O-]P...
MPD B:403;
A:403;
 Invalid;
Invalid;
 none;
none;
 submit data
118.174 C6 H14 O2 C[C@@...
M1P A:404;
B:404;
 Valid;
Valid;
 none;
none;
 submit data
260.136 C6 H13 O9 P C([C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3WAS 1.5 Å EC: 2.4.1.281 CRYSTAL STRUCTURE OF 4-O-BETA-D-MANNOSYL-D-GLUCOSE PHOSPHORY COMPLEXED WITH MAN-GLC+PO4 BACTEROIDES FRAGILIS 5-BLADED BETA PROPELLER FOLD PHOSPHORYLASE MANNAN BIODEGRATRANSFERASE
Ref.: STRUCTURE OF NOVEL ENZYME IN MANNAN BIODEGRADATION 4-O-BETA-D-MANNOSYL-D-GLUCOSE PHOSPHORYLASE MGP J.MOL.BIOL. V. 425 4468 2013
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3WAS - BGC BMA n/a n/a
2 3WAT - BGC C6 H12 O6 C([C@@H]1[....
3 3WAU - M1P C6 H13 O9 P 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 5AYC - BGC BMA n/a n/a
2 3WAS - BGC BMA n/a n/a
3 3WAT - BGC C6 H12 O6 C([C@@H]1[....
4 3WAU - M1P C6 H13 O9 P 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 5AYC - BGC BMA n/a n/a
2 3WAS - BGC BMA n/a n/a
3 3WAT - BGC C6 H12 O6 C([C@@H]1[....
4 3WAU - M1P C6 H13 O9 P C([C@@H]1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: M1P; Similar ligands found: 44
No: Ligand ECFP6 Tc MDL keys Tc
1 GL1 1 1
2 XGP 1 1
3 M1P 1 1
4 G1P 1 1
5 R1P 0.852941 0.904762
6 JV4 0.675 0.904762
7 GFP 0.533333 0.909091
8 GP1 0.533333 0.833333
9 RI2 0.533333 0.837209
10 MBG 0.512195 0.674419
11 AMG 0.512195 0.674419
12 GYP 0.512195 0.674419
13 MMA 0.512195 0.674419
14 G16 0.5 0.928571
15 NG1 0.480769 0.754717
16 GN1 0.480769 0.754717
17 BGC XGP 0.472727 0.863636
18 MAN IPD MAN 0.471698 0.863636
19 IPD MAN 0.462963 0.904762
20 GLC G6P 0.461538 0.863636
21 BQZ 0.456522 0.707317
22 YO5 0.454545 0.883721
23 GPM 0.454545 0.883721
24 2M8 0.44 0.714286
25 BNX 0.434783 1
26 ALX 0.434783 1
27 GMB 0.433962 0.928571
28 56N 0.431373 0.697674
29 RGG 0.428571 0.690476
30 GAT 0.423077 0.6
31 MK0 0.42029 0.75
32 DEG 0.42 0.617021
33 GAL PHB 0.418182 0.681818
34 GLC U8V 0.418182 0.652174
35 MMA MAN 0.415094 0.666667
36 GPM GLC 0.413793 0.844444
37 MBG GLA 0.411765 0.666667
38 BGC GLA GAL 0.411765 0.697674
39 BGC GLC GLC GLC GLC GLC 0.407407 0.697674
40 BGC GLC GLC GLC GLC 0.407407 0.697674
41 J5B 0.403846 0.630435
42 GAL GLA 0.403846 0.697674
43 EBQ 0.403846 0.630435
44 FUC GAL 0.4 0.697674
Similar Ligands (3D)
Ligand no: 1; Ligand: M1P; Similar ligands found: 60
No: Ligand Similarity coefficient
1 JVA 0.9918
2 BG6 0.9125
3 G6P 0.9075
4 94E 0.9067
5 GLP 0.9066
6 LIP 0.9066
7 M6P 0.9041
8 X1P 0.9019
9 LAO 0.9003
10 JVS 0.8984
11 3LJ 0.8960
12 HSX 0.8955
13 M3N 0.8947
14 RP5 0.8936
15 QIF 0.8929
16 GC3 0.8927
17 2VQ 0.8914
18 1VQ 0.8902
19 F1P 0.8882
20 F6P 0.8877
21 TA6 0.8862
22 TLM 0.8839
23 BM3 0.8816
24 M3Q 0.8803
25 S3P 0.8802
26 2M5 0.8765
27 790 0.8753
28 HCA 0.8748
29 IOS 0.8747
30 NGT 0.8735
31 57O 0.8734
32 NDG 0.8725
33 K2Q 0.8719
34 9KH 0.8692
35 NBG 0.8685
36 NAG 0.8685
37 IPD 0.8661
38 DG2 0.8659
39 NHT 0.8649
40 FLC 0.8647
41 CIT 0.8646
42 F6R 0.8646
43 TL6 0.8645
44 IBM 0.8638
45 40H 0.8632
46 GRF 0.8631
47 XQI 0.8630
48 NGO 0.8628
49 TOM 0.8617
50 SES 0.8617
51 KG1 0.8595
52 JF1 0.8591
53 VYM 0.8583
54 U5A 0.8583
55 2UZ 0.8577
56 GLG 0.8566
57 EXD 0.8560
58 ALN 0.8556
59 DHY 0.8553
60 GIV 0.8530
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3WAS; Ligand: BGC BMA; 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: 3was.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3WAS; Ligand: BGC BMA; Similar sites found with APoc: 4
This union binding pocket(no: 2) in the query (biounit: 3was.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 4UDK BMA 38.6167
2 4UDK BMA 38.6167
3 4UDK BMA 38.6167
4 4UDK BMA 38.6167
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