Receptor
PDB id Resolution Class Description Source Keywords
4Y7E 1.5 Å EC: 3.2.1.4 CRYSTAL STRUCTURE OF BETA-MANNANASE FROM STREPTOMYCES THERMO WITH MANNOHEXAOSE STREPTOMYCES THERMOLILACINUS MANNANASE GLYCOSIDE HYDROLASE FAMILY 5 ACTINOMYCETE HYDRO
Ref.: THE LOOP STRUCTURE OF ACTINOMYCETE GLYCOSIDE HYDROL FAMILY 5 MANNANASES GOVERNS SUBSTRATE RECOGNITION FEBS J. V. 282 4001 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA B:409;
B:410;
A:418;
A:417;
B:411;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Invalid;
 none;
none;
none;
none;
none;
 submit data
40.078 Ca [Ca+2...
BMA BMA BMA 414:1;
D:1;
D:1;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
n/a n/a
GOL B:405;
B:403;
B:401;
A:402;
B:404;
A:401;
B:402;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
BMA BMA BMA BMA A:410;
 Valid;
 none;
 submit data
664.563 n/a O=CC1...
BMA BMA BMA BMA BMA BMA BMA C:1;
 Valid;
 none;
 submit data
n/a n/a
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4Y7E 1.5 Å EC: 3.2.1.4 CRYSTAL STRUCTURE OF BETA-MANNANASE FROM STREPTOMYCES THERMO WITH MANNOHEXAOSE STREPTOMYCES THERMOLILACINUS MANNANASE GLYCOSIDE HYDROLASE FAMILY 5 ACTINOMYCETE HYDRO
Ref.: THE LOOP STRUCTURE OF ACTINOMYCETE GLYCOSIDE HYDROL FAMILY 5 MANNANASES GOVERNS SUBSTRATE RECOGNITION FEBS J. V. 282 4001 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 46 families.
1 4Y7E - BMA BMA BMA n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 43 families.
1 4Y7E - BMA BMA BMA n/a n/a
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 32 families.
1 2WHL - MAN BMA BMA n/a n/a
2 3MAN - MAN BMA BMA n/a n/a
3 2MAN - MAN BMA n/a n/a
4 4Y7E - BMA BMA BMA n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: BMA BMA BMA; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Ligand no: 2; Ligand: BMA BMA BMA BMA; Similar ligands found: 76
No: Ligand ECFP6 Tc MDL keys Tc
1 BMA BMA BMA BMA 1 1
2 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.672414 0.941176
3 MAN BMA BMA BMA BMA BMA BMA 0.672414 0.941176
4 GLC GLC GLC GLC BGC GLC GLC 0.672414 0.941176
5 BGC GAL NGA 0.591549 0.733333
6 BGC BGC BGC BGC BGC BGC BGC BGC 0.58209 0.941176
7 BGC GAL NGA GAL 0.56 0.733333
8 GLC GLC AC1 0.552239 0.744186
9 G4D G4D G4D G4D G4D G4D G4D G4D G4D G4D G4D 0.552239 0.914286
10 GLC GLC GLC GLC GLC 0.549296 0.941176
11 BGC GLC GLC GLC 0.549296 0.941176
12 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.541667 0.941176
13 BMA BMA BMA BMA GLA 0.541667 0.941176
14 BGC GAL GLA NGA 0.525 0.733333
15 BGC GAL GLA 0.522388 0.941176
16 BGC GAL GLA NGA GAL 0.518519 0.733333
17 BGC GLA GAL 0.508197 0.941176
18 BGC BGC BGC XYS 0.5 0.888889
19 BGC GLC GLC 0.492958 0.941176
20 G2F SHG BGC BGC 0.492754 0.842105
21 GLC GAL BGC FUC 0.479452 0.914286
22 BGC GAL FUC 0.479452 0.914286
23 BGC BGC BGC BGC XYS BGC XYS BGC BGC 0.47561 0.888889
24 BGC BGC BGC BGC BGC XYS 0.47561 0.888889
25 BGC BGC BGC XYS BGC XYS BGC XYS BGC 0.47561 0.888889
26 BGC GAL NAG GAL 0.469136 0.733333
27 BGC SGA 0.464789 0.627451
28 BGC GLC AGL GLC GLC GLC 0.464286 0.680851
29 BGC Z9D 0.462687 0.914286
30 BGC GAL NAG 0.4625 0.733333
31 GAL GLC GLD ACI 0.452381 0.695652
32 BGC BGC BGC XYS BGC XYS 0.451219 0.888889
33 MAN BMA BMA 0.450704 0.888889
34 BMA MAN NAG 0.45 0.733333
35 TXT 0.447059 0.727273
36 BGC BGC BGC XYS BGC XYS XYS 0.445783 0.888889
37 ARE 0.44086 0.695652
38 AAO 0.44086 0.695652
39 MGL GAL 0.439394 0.888889
40 GLC GLC FRU 0.4375 0.820513
41 ACG 0.43617 0.695652
42 G2F BGC BGC BGC BGC BGC 0.432432 0.820513
43 BGC GAL FUC GLA 0.432099 0.914286
44 BGC 5VQ GAL GLA 0.430556 0.842105
45 GLC GLC GLC G6D ACI GLC GLC 0.428571 0.695652
46 BGC GLC GLD GLC ACI GLD GLC ACI G6D 0.425532 0.653061
47 GLC GLC G6D GLC ACI GLC 0.425532 0.666667
48 GLC GLC AGL HMC GLC 0.425532 0.666667
49 GLC GLC AC1 GLC GLC GLC 0.425532 0.666667
50 GLC GLC GLC SGC PO4 GLC 0.423913 0.627451
51 BGC XGP 0.422535 0.744186
52 G2I 0.421053 0.727273
53 G3I 0.421053 0.727273
54 7SA 0.416667 0.666667
55 BGC BGC BGC XYS XYS GAL GAL 0.41573 0.888889
56 GLC GLC GLC AC1 0.41573 0.666667
57 GLC GLC GLC GLC GLC GLC AC1 0.41573 0.666667
58 BGC GAL NAG NAG GAL GAL 0.414894 0.6875
59 GLC GAL EMB GAL MEC 0.414894 0.622642
60 GLC EDO GLC 0.414286 0.888889
61 GLC NBU GAL GLA 0.413333 0.8
62 BGC GLC AC1 GLC GLC GLC AC1 0.413043 0.666667
63 BGC G6D GLC ACI G6D ACI 0.413043 0.666667
64 GLC GLC GLC DAF DAF 0.413043 0.666667
65 NAG GAL 0.410959 0.733333
66 XYS GLC GLC 0.410256 0.970588
67 GLO GLC GLC GLC 0.409639 0.942857
68 FRU BGC BGC BGC 0.407895 0.820513
69 BGC BGC BGC XYS BGC XYS GAL 0.406593 0.888889
70 GLC BGC BGC 0.405063 0.942857
71 NAG GAL BGC GAL 0.404762 0.733333
72 BGC GAL NAG GAL FUC 0.404255 0.717391
73 BGC OXZ BGC 0.402597 0.653061
74 GAL NAG GAL 0.402439 0.733333
75 BGC GAL FUC A2G 0.402174 0.717391
76 GLC GLC G6D ADH GLC GLC 0.4 0.680851
Ligand no: 3; Ligand: BMA BMA BMA BMA BMA BMA BMA; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
Similar Ligands (3D)
Ligand no: 1; Ligand: BMA BMA BMA; Similar ligands found: 15
No: Ligand Similarity coefficient
1 BMA BMA BMA 1.0000
2 MAN BMA BMA 0.9716
3 GCU MAV MAW 0.9466
4 BGC BGC BGC 0.9306
5 BGC OXZ BGC 0.9304
6 BMA BMA BGC 0.9252
7 G2I 0.9233
8 GLC BGC BGC 0.9188
9 GCS GCS GCS 0.9140
10 GTM BGC BGC 0.9006
11 GLC SHD Z6H 0.8986
12 GLC GLC GLC 0.8877
13 LGU MAV BEM 0.8850
14 SGC SGC BGC 0.8818
15 GS1 GLC GS1 0.8764
Ligand no: 2; Ligand: BMA BMA BMA BMA; Similar ligands found: 5
No: Ligand Similarity coefficient
1 GLC BGC BGC BGC 0.9052
2 BEM BEM BEM MAW 0.8956
3 BGC BGC BGC BGC 0.8922
4 GS1 SGC BGC SGC 0.8731
5 MGL SGC BGC BGC 0.8614
Ligand no: 3; Ligand: BMA BMA BMA BMA BMA BMA BMA; Similar ligands found: 1
No: Ligand Similarity coefficient
1 BMA BMA BMA BMA BMA BMA BMA 0.9997
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4Y7E; Ligand: BMA BMA 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: 4y7e.bio3) has 8 residues
No: Leader PDB Ligand Sequence Similarity
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