Receptor
PDB id Resolution Class Description Source Keywords
4RIF 1.85 Å EC: 2.-.-.- LANDOMYCIN GLYCOSYLTRANSFERASE LANGT2, CARBASUGAR SUBSTRATE STREPTOMYCES CYANOGENUS GT FOLD GLYCOSYLTRANSFERASE TRANSFERASE
Ref.: STRUCTURAL CHARACTERIZATION OF O- AND C-GLYCOSYLATI VARIANTS OF THE LANDOMYCIN GLYCOSYLTRANSFERASE LANG ANGEW.CHEM.INT.ED.ENGL. V. 54 2811 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3R2 B:401;
A:401;
Valid;
Valid;
none;
none;
submit data
530.357 C17 H28 N2 O13 P2 C[C@H...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4RIF 1.85 Å EC: 2.-.-.- LANDOMYCIN GLYCOSYLTRANSFERASE LANGT2, CARBASUGAR SUBSTRATE STREPTOMYCES CYANOGENUS GT FOLD GLYCOSYLTRANSFERASE TRANSFERASE
Ref.: STRUCTURAL CHARACTERIZATION OF O- AND C-GLYCOSYLATI VARIANTS OF THE LANDOMYCIN GLYCOSYLTRANSFERASE LANG ANGEW.CHEM.INT.ED.ENGL. V. 54 2811 2015
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 236 families.
1 4RIH - 3R2 C17 H28 N2 O13 P2 C[C@H]1C[C....
2 4RII - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
3 4RIF - 3R2 C17 H28 N2 O13 P2 C[C@H]1C[C....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 211 families.
1 4RIH - 3R2 C17 H28 N2 O13 P2 C[C@H]1C[C....
2 4RII - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
3 4RIF - 3R2 C17 H28 N2 O13 P2 C[C@H]1C[C....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 4RIH - 3R2 C17 H28 N2 O13 P2 C[C@H]1C[C....
2 4RII - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
3 4RIF - 3R2 C17 H28 N2 O13 P2 C[C@H]1C[C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3R2; Similar ligands found: 59
No: Ligand ECFP6 Tc MDL keys Tc
1 3R2 1 1
2 TTP 0.689655 0.92
3 T3Q 0.6875 0.935065
4 T3F 0.6875 0.935065
5 1JB 0.684211 0.96
6 TRH 0.684211 0.96
7 18T 0.684211 0.96
8 TYD 0.682353 0.92
9 MMF 0.673469 0.935065
10 TDX 0.666667 0.946667
11 0N2 0.663265 0.948052
12 T46 0.663265 0.96
13 DAU 0.659794 0.934211
14 0FX 0.656566 0.935065
15 1YF 0.653465 0.947368
16 FNF 0.653465 0.947368
17 3YN 0.653061 0.96
18 DWN 0.653061 0.935065
19 QDM 0.643564 0.898734
20 JHZ 0.637255 0.935897
21 4TG 0.631068 0.947368
22 TLO 0.625 0.921053
23 TMP 0.623529 0.906667
24 AKM 0.621359 0.936709
25 FUH 0.62037 0.960526
26 QUH 0.62037 0.960526
27 T5A 0.529915 0.845238
28 TBD 0.526316 0.884615
29 TQP 0.519685 0.845238
30 7SG 0.519685 0.845238
31 T4K 0.515625 0.857143
32 T5K 0.515625 0.857143
33 0DN 0.5 0.789474
34 THM 0.494118 0.826667
35 LLT 0.494118 0.826667
36 DT DT PST 0.490909 0.884615
37 DT DT DT DT DT 0.490741 0.921053
38 ATY 0.475248 0.921053
39 UFP 0.473118 0.835443
40 AZD 0.466019 0.839506
41 THP 0.458333 0.893333
42 T3P 0.456522 0.868421
43 DT ME6 DT 0.454545 0.873418
44 5HU 0.452632 0.894737
45 BRU 0.452632 0.835443
46 TPE 0.45045 0.922078
47 5IU 0.447917 0.835443
48 FDM 0.447917 0.848101
49 NYM 0.447917 0.883117
50 4TA 0.444444 0.811765
51 TXS 0.442105 0.75
52 DUT 0.435644 0.88
53 D3T 0.435644 0.894737
54 BVP 0.435644 0.87013
55 ATM 0.435644 0.82716
56 T3S 0.43299 0.772152
57 DT DT DT 0.428571 0.881579
58 DUD 0.424242 0.88
59 ABT 0.401786 0.819277
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4RIF; Ligand: 3R2; Similar sites found: 58
This union binding pocket(no: 1) in the query (biounit: 4rif.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1U4L H1S 0.02665 0.4075 None
2 4X7R UDP 0.00008142 0.49797 1.31926
3 4X7R 3YW 0.001309 0.4229 1.31926
4 1TZD ADP 0.02358 0.41149 1.81818
5 5H2U 1N1 0.008843 0.41773 1.87266
6 2Z49 AMG 0.01793 0.42404 2.37467
7 3CV2 OXL 0.03614 0.40461 2.37467
8 4YG6 GAL NAG 0.01807 0.41455 2.45399
9 1GOJ ADP 0.02103 0.41344 3.09859
10 3BEO UDP 0.01212 0.40762 3.2
11 5V2J UDP 0.00002562 0.49369 3.43008
12 5V2J 7WV 0.00002562 0.49369 3.43008
13 3OKP GDD 0.01736 0.40372 3.43008
14 4CS9 AMP 0.04035 0.40459 3.7037
15 5N53 8NB 0.03064 0.40627 4.10256
16 1DMH MCT 0.03342 0.40048 4.50161
17 3HBN UDP 0.001781 0.44224 4.60993
18 2J5V PCA 0.03478 0.4182 4.63215
19 2VCH UDP 0.00002784 0.47863 5.01319
20 4PQG UDP 0.0003282 0.4665 5.01319
21 1U1I NAD 0.004593 0.4077 5.01319
22 5M45 AMP 0.01525 0.40294 5.01319
23 1FWV SGA MAG FUC 0.01063 0.43193 5.22388
24 5MUL BDP 0.02911 0.40891 5.27704
25 5TME UDP 0.000003171 0.5976 5.5409
26 2YRX AMP 0.02975 0.40779 5.5409
27 1QY8 RDI 0.01754 0.4001 5.57621
28 1TZJ A3B 0.01386 0.42532 5.91716
29 1SBR VIB 0.03618 0.40261 6
30 2ACV UDP 0.00007879 0.51531 6.0686
31 4NZ6 DGL 0.0348 0.40645 6.38978
32 4REL KMP 0.0007688 0.40524 6.59631
33 4XSU UDP 0.0004798 0.43388 7.12401
34 4XSU GLC 0.001327 0.41648 7.12401
35 4X1T UDP 0.00004158 0.43528 7.38786
36 1NX0 ALA LYS ALA ILE ALA 0.0194 0.41776 8.09249
37 1XDS SAM 0.01983 0.40094 9.09091
38 1PBK RAP 0.01771 0.40688 9.48276
39 5BQ5 ADP BEF 0.006598 0.4238 10.0529
40 3HBF UDP 0.00002206 0.51771 10.2902
41 3HBF MYC 0.0001884 0.41695 10.2902
42 3S2U UD1 0.0001842 0.43218 10.8179
43 3KDM TES 0.007792 0.44183 11.9266
44 1NLM UD1 0.001497 0.44567 12.1372
45 2CJU PHX 0.02002 0.41223 12.3894
46 5E5U MLI 0.03884 0.41374 12.8788
47 2C1X UDP 0.00004218 0.49276 14.0351
48 3IAA TYD 0.000007703 0.53766 15.1442
49 3RSC TYD 0.00001029 0.47806 15.1807
50 1QZZ SAM 0.008805 0.41782 15.8311
51 2IYA UDP 0.00001698 0.45153 19.7889
52 5LXM ADP 0.008257 0.41541 28.9474
53 2IYF UDP 0.0002495 0.41213 31.1346
54 3H4T UDP 0.00007506 0.44876 34.3008
55 3UYK 0CX 0.00003661 0.44104 45.9103
56 3OTI TYD 0.0000001279 0.60818 47.7573
57 3OTH TYD 0.0000003325 0.61989 49.6042
58 3OTH CLJ 0.00000675 0.43113 49.6042
Pocket No.: 2; Query (leader) PDB : 4RIF; Ligand: 3R2; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4rif.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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