Receptor
PDB id Resolution Class Description Source Keywords
1OH4 1.35 Å EC: 3.-.-.- STRUCTURAL AND THERMODYNAMIC DISSECTION OF SPECIFIC MANNAN RECOGNITION BY A CARBOHYDRATE-BINDING MODULE THERMOTOGA MARITIMA HYDROLASE CARBOHYDRATE BINDING MODULE MANNAN LECTIN GLYCOSIDE HYDROLASE
Ref.: STRUCTURAL AND THERMODYNAMIC DISSECTION OF SPECIFIC MANNAN RECOGNITION BY A CARBOHYDRATE BINDING MODULE, TMCBM27 STRUCTURE V. 11 665 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BMA BMA BMA BMA GLA BMA GLA A:1177;
Valid;
none;
Kd = 0.2 mM
1150.99 n/a O=C1C...
CA A:1186;
Part of Protein;
none;
submit data
40.078 Ca [Ca+2...
GOL A:1184;
A:1185;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SO4 A:1187;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1OF4 1.6 Å EC: 3.-.-.- STRUCTURAL AND THERMODYNAMIC DISSECTION OF SPECIFIC MANNAN RECOGNITION BY A CARBOHYDRATE-BINDING MODULE, TMCBM27 THERMOTOGA MARITIMA HYDROLASE/CARBOHYDRATE BINDING MANNAN BINDING CARBOHYDRATE BINDING MODULE POLYSACCHARIDE DEGRADATION HYDROLASE
Ref.: STRUCTURAL AND THERMODYNAMIC DISSECTION OF SPECIFIC MANNAN RECOGNITION BY A CARBOHYDRATE BINDING MODULE, TMCBM27 STRUCTURE V. 11 665 2003
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 218 families.
1 1OH4 Kd = 0.2 mM BMA BMA BMA BMA GLA BMA GLA n/a n/a
2 1OF4 Kd = 2.9 uM BMA BMA BMA BMA BMA n/a n/a
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 176 families.
1 1OH4 Kd = 0.2 mM BMA BMA BMA BMA GLA BMA GLA n/a n/a
2 1OF4 Kd = 2.9 uM BMA BMA BMA BMA BMA n/a n/a
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 143 families.
1 1OH4 Kd = 0.2 mM BMA BMA BMA BMA GLA BMA GLA n/a n/a
2 1OF4 Kd = 2.9 uM BMA BMA BMA BMA BMA n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BMA BMA BMA BMA GLA BMA GLA; Similar ligands found: 78
No: Ligand ECFP6 Tc MDL keys Tc
1 BMA BMA BMA BMA GLA BMA GLA 1 1
2 BMA BMA GLA BMA BMA 0.579545 0.846154
3 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.568421 0.85
4 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.568421 0.85
5 BGC BGC BGC XYS BGC BGC 0.568421 0.85
6 GLC GLC BGC XYS BGC XYS 0.547368 0.85
7 BGC BGC BGC XYS GAL 0.50505 0.85
8 GLC BGC BGC BGC XYS BGC XYS XYS 0.5 0.875
9 BGC BGC BGC XYS BGC XYS GAL 0.5 0.85
10 GAL BGC BGC BGC XYS BGC XYS 0.5 0.85
11 GLC BGC BGC XYS BGC XYS XYS 0.494949 0.85
12 BGC BGC BGC XYS BGC XYS XYS 0.494949 0.85
13 BGC BGC XYS BGC XYS BGC XYS 0.494949 0.85
14 BGC BGC XYS BGC BGC XYS XYS GAL GAL 0.485714 0.875
15 BGC BGC BGC XYS BGC XYS XYS GAL GAL 0.485714 0.875
16 BGC BGC XYS BGC XYS GAL 0.485714 0.875
17 GLC GLC GLC BGC 0.483871 0.846154
18 BGC BGC XYS BGC GAL XYS BGC XYS GAL 0.481481 0.85
19 GLC BGC BGC XYS BGC XYS XYS GAL 0.481481 0.85
20 GLC BGC BGC XYS BGC XYS XYS GAL GAL 0.481481 0.85
21 GAL XYS XYS BGC BGC BGC XYS GAL BGC 0.481481 0.85
22 GAL BGC BGC BGC XYS XYS 0.481481 0.85
23 GLC GLC GLC GLC GLC GLC 0.478261 0.846154
24 BGC BGC XYS BGC 0.464646 0.85
25 GAL BGC NAG GAL 0.46 0.68
26 GAL BGC BGC XYS 0.459184 0.85
27 NBG BGC BGC XYS BGC XYS XYS 0.457944 0.686275
28 G2F BGC BGC BGC BGC BGC 0.44086 0.790698
29 LAT GLA 0.428571 0.846154
30 BMA MAN 0.425287 0.871795
31 GLC GLC XYS 0.42268 0.871795
32 MAN MAN BMA BMA BMA BMA 0.420455 0.846154
33 MAN BMA BMA BMA BMA 0.420455 0.846154
34 CE6 0.420455 0.846154
35 BGC BGC BGC BGC BGC BGC 0.420455 0.846154
36 BMA BMA BMA 0.420455 0.846154
37 GLA GAL GLC 0.420455 0.846154
38 GLC GAL GAL 0.420455 0.846154
39 BGC BGC BGC GLC 0.420455 0.846154
40 GLC BGC BGC BGC BGC BGC 0.420455 0.846154
41 BGC GLC GLC GLC GLC 0.420455 0.846154
42 DXI 0.420455 0.846154
43 CTR 0.420455 0.846154
44 CE5 0.420455 0.846154
45 CTT 0.420455 0.846154
46 BGC GLC GLC 0.420455 0.846154
47 GLC GLC GLC GLC GLC 0.420455 0.846154
48 BGC GLC GLC GLC 0.420455 0.846154
49 MT7 0.420455 0.846154
50 GLC BGC BGC BGC BGC 0.420455 0.846154
51 GAL GAL GAL 0.420455 0.846154
52 BGC GLC GLC GLC GLC GLC GLC 0.420455 0.846154
53 BMA BMA BMA BMA BMA BMA 0.420455 0.846154
54 GLC GLC BGC 0.420455 0.846154
55 MTT 0.420455 0.846154
56 B4G 0.420455 0.846154
57 BMA BMA BMA BMA BMA 0.420455 0.846154
58 CEX 0.420455 0.846154
59 GLC GLC GLC GLC GLC GLC GLC 0.420455 0.846154
60 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.420455 0.846154
61 MLR 0.420455 0.846154
62 CE8 0.420455 0.846154
63 CT3 0.420455 0.846154
64 MAN BMA BMA 0.420455 0.846154
65 CEY 0.420455 0.846154
66 GLC BGC BGC 0.420455 0.846154
67 GLC BGC GLC 0.420455 0.846154
68 GLC GLC GLC GLC GLC GLC GLC GLC 0.420455 0.846154
69 GLC GLC BGC GLC GLC GLC GLC 0.420455 0.846154
70 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.420455 0.846154
71 BMA MAN BMA 0.420455 0.846154
72 BGC BGC GLC 0.417582 0.846154
73 MAN BMA BMA BMA BMA BMA 0.417582 0.871795
74 BMA BMA BMA BMA BMA BMA MAN 0.417582 0.871795
75 GLA GAL BGC 5VQ 0.408602 0.767442
76 GLC GLC XYS XYS 0.408163 0.825
77 GLC GLC XYP 0.402062 0.846154
78 GLA EGA 0.4 0.804878
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1OF4; Ligand: BMA BMA BMA BMA BMA; Similar sites found: 14
This union binding pocket(no: 1) in the query (biounit: 1of4.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5HA0 LTD 0.01611 0.42074 None
2 1XG4 ICT 0.02068 0.40713 None
3 3OBK PBG 0.01594 0.40774 1.11732
4 1M15 ADP 0.02608 0.41851 3.35196
5 1M15 ARG 0.02608 0.41851 3.35196
6 2X4Z X4Z 0.0409 0.40823 3.91061
7 1YKD CMP 0.02122 0.40398 3.91061
8 4JK3 NAD 0.02831 0.40877 4.46927
9 5IXG OTP 0.02329 0.43109 8.28402
10 1YRX FMN 0.04493 0.40946 13.2231
11 3EM0 CHD 0.03993 0.41692 13.7681
12 4WVO 3UZ 0.01089 0.43281 13.9665
13 5IXH OTP 0.04269 0.41547 15.528
14 1Y0G 8PP 0.04763 0.41065 18.9944
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