Receptor
PDB id Resolution Class Description Source Keywords
2NLR 1.2 Å EC: 3.2.1.4 STREPTOMYCES LIVIDANS ENDOGLUCANASE (EC: 3.2.1.4) COMPLEX WI MODIFIED GLUCOSE TRIMER STREPTOMYCES LIVIDANS HYDROLASE (ENDOGLUCANASE) GLYCOSYL HYDROLASE FAMILY 12 ENDOGLUCANASE CELB2 GLYCOSYL-ENZYME INTERMEDIATE HYDROLA
Ref.: THE CRYSTAL STRUCTURE OF A 2-FLUOROCELLOTRIOSYL COM THE STREPTOMYCES LIVIDANS ENDOGLUCANASE CELB2 AT 1. RESOLUTION. BIOCHEMISTRY V. 38 4826 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BGC BGC G2F SHG A:601;
Valid;
none;
submit data
672.577 n/a FC1C(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2NLR 1.2 Å EC: 3.2.1.4 STREPTOMYCES LIVIDANS ENDOGLUCANASE (EC: 3.2.1.4) COMPLEX WI MODIFIED GLUCOSE TRIMER STREPTOMYCES LIVIDANS HYDROLASE (ENDOGLUCANASE) GLYCOSYL HYDROLASE FAMILY 12 ENDOGLUCANASE CELB2 GLYCOSYL-ENZYME INTERMEDIATE HYDROLA
Ref.: THE CRYSTAL STRUCTURE OF A 2-FLUOROCELLOTRIOSYL COM THE STREPTOMYCES LIVIDANS ENDOGLUCANASE CELB2 AT 1. RESOLUTION. BIOCHEMISTRY V. 38 4826 1999
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 39 families.
1 2NLR - BGC BGC G2F SHG 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 37 families.
1 2NLR - BGC BGC G2F SHG n/a n/a
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 families.
1 2NLR - BGC BGC G2F SHG n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BGC BGC G2F SHG; Similar ligands found: 132
No: Ligand ECFP6 Tc MDL keys Tc
1 BGC BGC G2F SHG 1 1
2 G2F BGC BGC BGC BGC BGC 0.828125 0.974359
3 BGC BGC GLC 0.555556 0.846154
4 GLC BGC BGC BGC BGC 0.542857 0.846154
5 MT7 0.542857 0.846154
6 CE8 0.542857 0.846154
7 CE6 0.542857 0.846154
8 GLC GLC GLC GLC GLC GLC GLC GLC 0.542857 0.846154
9 GLC BGC BGC 0.542857 0.846154
10 CEY 0.542857 0.846154
11 MAN BMA BMA 0.542857 0.846154
12 MLR 0.542857 0.846154
13 BMA BMA BMA BMA BMA BMA 0.542857 0.846154
14 BGC GLC GLC GLC 0.542857 0.846154
15 BGC BGC BGC BGC BGC BGC 0.542857 0.846154
16 GLA GAL GLC 0.542857 0.846154
17 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.542857 0.846154
18 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.542857 0.846154
19 CE5 0.542857 0.846154
20 GAL GAL GAL 0.542857 0.846154
21 BGC GLC GLC GLC GLC GLC GLC 0.542857 0.846154
22 BMA MAN BMA 0.542857 0.846154
23 BGC BGC BGC GLC 0.542857 0.846154
24 MTT 0.542857 0.846154
25 BGC GLC GLC 0.542857 0.846154
26 BGC GLC GLC GLC GLC 0.542857 0.846154
27 CTT 0.542857 0.846154
28 DXI 0.542857 0.846154
29 GLC BGC BGC BGC BGC BGC 0.542857 0.846154
30 MAN BMA BMA BMA BMA 0.542857 0.846154
31 CEX 0.542857 0.846154
32 BMA BMA BMA BMA BMA 0.542857 0.846154
33 B4G 0.542857 0.846154
34 GLC GAL GAL 0.542857 0.846154
35 GLC GLC GLC GLC GLC GLC GLC 0.542857 0.846154
36 MAN MAN BMA BMA BMA BMA 0.542857 0.846154
37 GLC GLC BGC 0.542857 0.846154
38 CTR 0.542857 0.846154
39 CT3 0.542857 0.846154
40 GLC BGC GLC 0.542857 0.846154
41 U63 0.542857 0.948718
42 BMA BMA BMA 0.542857 0.846154
43 GLC GLC GLC GLC GLC 0.542857 0.846154
44 GLC GLC BGC GLC GLC GLC GLC 0.542857 0.846154
45 LAT GLA 0.537313 0.846154
46 BMA BMA BMA BMA BMA BMA MAN 0.534247 0.871795
47 MAN BMA BMA BMA BMA BMA 0.534247 0.871795
48 GLC GLC XYP 0.506329 0.846154
49 BMA MAN 0.486111 0.825
50 LBT 0.485714 0.846154
51 MAB 0.485714 0.846154
52 BGC BMA 0.485714 0.846154
53 GLC BGC 0.485714 0.846154
54 GLC GAL 0.485714 0.846154
55 BGC GAL 0.485714 0.846154
56 BMA BMA 0.485714 0.846154
57 GAL BGC 0.485714 0.846154
58 GLA GLA 0.485714 0.846154
59 GAL GLC 0.485714 0.846154
60 MAL MAL 0.485714 0.871795
61 CBI 0.485714 0.846154
62 BMA GAL 0.485714 0.846154
63 BGC GLC 0.485714 0.846154
64 B2G 0.485714 0.846154
65 N9S 0.485714 0.846154
66 CBK 0.485714 0.846154
67 MAL 0.485714 0.846154
68 LAT 0.485714 0.846154
69 GLA GAL 0.485714 0.846154
70 BGC BGC BGC BGC BGC BGC BGC BGC 0.481013 0.846154
71 BGC BGC BGC BGC 0.481013 0.846154
72 GLA GAL BGC 5VQ 0.480519 0.767442
73 GLA EGA 0.472973 0.804878
74 DR5 0.472222 0.804878
75 MMA MAN 0.472222 0.804878
76 SOR GLC GLC GLC 0.46988 0.825
77 GLC GLC GLC GLC GLC GLC 0.469136 0.846154
78 GLC GLC XYS 0.457831 0.825
79 BMA BMA GLA BMA BMA 0.452381 0.846154
80 G3I 0.451219 0.673469
81 OXZ BGC BGC 0.451219 0.611111
82 G2I 0.451219 0.673469
83 XYS BGC BGC BGC BGC XYS BGC BGC BGC 0.450549 0.804878
84 XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.450549 0.804878
85 BGC BGC BGC XYS BGC BGC 0.450549 0.804878
86 MAL EDO 0.447368 0.804878
87 SOR GLC GLC 0.445783 0.825
88 MAN GLC 0.444444 0.846154
89 GLA GAL GLC NBU 0.444444 0.733333
90 LB2 0.444444 0.846154
91 M3M 0.444444 0.846154
92 GLC GLC GLC BGC 0.440476 0.846154
93 GLO GLC GLC GLC 0.438202 0.804878
94 MAN MAN 0.430556 0.846154
95 2M4 0.430556 0.846154
96 BGC BGC 0.430556 0.846154
97 GLA GAL BGC 0.43038 0.846154
98 GLA GAL GAL 0.43038 0.846154
99 GLC GLC BGC XYS BGC XYS 0.428571 0.804878
100 NAG BMA 0.426829 0.611111
101 BGC BGC XYS BGC 0.422222 0.804878
102 SHG 0.421875 0.820513
103 G2F 0.421875 0.820513
104 GAF 0.421875 0.820513
105 2FG 0.421875 0.820513
106 BGC BGC BGC XYS GAL 0.419355 0.804878
107 GLO GLC GLC 0.41573 0.804878
108 GLC BGC BGC BGC 0.415584 0.846154
109 GLC BGC BGC BGC BGC BGC BGC 0.415584 0.846154
110 BGC BGC BGC 0.415584 0.846154
111 BGC BGC BGC GLC BGC BGC 0.415584 0.846154
112 BGC BGC BGC BGC BGC 0.415584 0.846154
113 BGC BGC BGC ASO BGC BGC ASO 0.415584 0.846154
114 ABD 0.414894 0.66
115 BMA MAN MAN 0.4125 0.846154
116 GAL NGA GLA BGC GAL 0.410526 0.647059
117 NLC 0.407407 0.647059
118 NDG GAL 0.407407 0.647059
119 GAL NDG 0.407407 0.647059
120 FMO 0.405063 0.925
121 MAN NAG GAL 0.404494 0.647059
122 GAL NAG MAN 0.404494 0.647059
123 BMA BMA MAN 0.402597 0.871795
124 6UZ 0.402299 0.772727
125 GAL BGC NAG GAL 0.402174 0.647059
126 GAL NAG GAL 0.402174 0.653846
127 UMQ 0.4 0.723404
128 GAL BGC BGC XYS 0.4 0.804878
129 LMT 0.4 0.723404
130 DMU 0.4 0.723404
131 LMU 0.4 0.723404
132 MVP 0.4 0.647059
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2NLR; Ligand: BGC BGC G2F SHG; Similar sites found: 40
This union binding pocket(no: 1) in the query (biounit: 2nlr.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1N9L FMN 0.009323 0.40531 None
2 2QQ0 TMP 0.02237 0.40339 1.08696
3 2TPS TPS 0.01302 0.4083 1.76211
4 3OZ2 OZ2 0.01235 0.4183 2.01511
5 2YNE YNE 0.02307 0.4353 2.5641
6 2YNE NHW 0.02307 0.4353 2.5641
7 2PA4 UPG 0.01926 0.40537 2.5641
8 4KQL 1SG 0.02151 0.41254 3.4188
9 2FB3 GTP 0.01881 0.40463 3.4188
10 4IE6 UN9 0.01886 0.40331 3.4188
11 4MNS 2AX 0.02457 0.41559 3.77358
12 4OPC PGT 0.009261 0.46531 3.84615
13 4P7X YCP 0.006122 0.41175 3.84615
14 4P7X AKG 0.006122 0.41175 3.84615
15 4NZN ANP 0.02873 0.40801 4.2735
16 4NZN 2OU 0.02873 0.40801 4.2735
17 2GJ5 VD3 0.01096 0.42414 4.32099
18 5LIA 6XN 0.04997 0.41002 4.70085
19 1Y0G 8PP 0.006351 0.44095 4.71204
20 2Q8Y GLN TYR PHE MET TPO GLU PTR VAL ALA 0.005239 0.41484 5.12821
21 4XBT 3ZQ 0.00572 0.4131 5.80645
22 4XBT FLC 0.006441 0.41074 5.80645
23 5SVV FMN 0.01146 0.40298 5.83942
24 2CM4 RCL 0.01149 0.40466 6
25 4UWJ 7L5 0.04221 0.41279 6.83761
26 4UWJ MYA 0.04221 0.41279 6.83761
27 3VQ2 LP4 LP5 MYR DAO 0.03914 0.40119 6.83761
28 5OO5 UUA 0.008785 0.40254 7.25806
29 5AA4 6X4 0.02446 0.40149 7.26496
30 2QZ3 XYP XYP XYP 0.002952 0.43214 7.56757
31 4HK8 XYP XYP XYP XYP XYP XYP 0.0132 0.40348 7.93651
32 4HIA FMN 0.01635 0.41343 7.95455
33 4QDF 30Q 0.008335 0.40358 8.54701
34 5A89 FMN 0.03664 0.40264 8.97436
35 5A89 ADP 0.03664 0.40264 8.97436
36 3CQD ATP 0.02921 0.40399 9.40171
37 1H4H XYP XYS XYP 0.00758 0.40546 10.0478
38 2A06 SMA 0.01111 0.42168 10.6838
39 1QY1 PRZ 0.007743 0.41265 11.1111
40 2JEN GLC GLC BGC XYS BGC XYS 0.000000007534 0.69179 41.8803
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