Receptor
PDB id Resolution Class Description Source Keywords
1NYW 1.6 Å EC: 5.1.3.13 THE HIGH RESOLUTION STRUCTURES OF RMLC FROM STREPTOCCUS SUIS COMPLEX WITH DTDP-D-GLUCOSE STREPTOCOCCUS SUIS JELLY ROLL-LIKE STRUCTURE; BETA SHEET ISOMERASE
Ref.: HIGH-RESOLUTION STRUCTURES OF RMLC FROM STREPTOCOCC IN COMPLEX WITH SUBSTRATE ANALOGS LOCATE THE ACTIVE THIS CLASS OF ENZYME STRUCTURE V. 11 715 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DAU A:9001;
B:5001;
Valid;
Valid;
none;
none;
submit data
564.329 C16 H26 N2 O16 P2 CC1=C...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1NYW 1.6 Å EC: 5.1.3.13 THE HIGH RESOLUTION STRUCTURES OF RMLC FROM STREPTOCCUS SUIS COMPLEX WITH DTDP-D-GLUCOSE STREPTOCOCCUS SUIS JELLY ROLL-LIKE STRUCTURE; BETA SHEET ISOMERASE
Ref.: HIGH-RESOLUTION STRUCTURES OF RMLC FROM STREPTOCOCC IN COMPLEX WITH SUBSTRATE ANALOGS LOCATE THE ACTIVE THIS CLASS OF ENZYME STRUCTURE V. 11 715 2003
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1NYW - DAU C16 H26 N2 O16 P2 CC1=CN(C(=....
2 1NZC - TDX C15 H24 N2 O15 P2 CC1=CN(C(=....
3 2IXL - TRH C16 H26 N2 O15 P2 C[C@H]1[C@....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1NYW - DAU C16 H26 N2 O16 P2 CC1=CN(C(=....
2 1NZC - TDX C15 H24 N2 O15 P2 CC1=CN(C(=....
3 2IXL - TRH C16 H26 N2 O15 P2 C[C@H]1[C@....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1NYW - DAU C16 H26 N2 O16 P2 CC1=CN(C(=....
2 1NZC - TDX C15 H24 N2 O15 P2 CC1=CN(C(=....
3 2IXL - TRH C16 H26 N2 O15 P2 C[C@H]1[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DAU; Similar ligands found: 78
No: Ligand ECFP6 Tc MDL keys Tc
1 DAU 1 1
2 TRH 0.788889 0.972973
3 1JB 0.788889 0.972973
4 18T 0.788889 0.972973
5 TDX 0.731183 0.986301
6 0FX 0.71875 0.947368
7 T3F 0.715789 0.947368
8 T3Q 0.715789 0.947368
9 T46 0.708333 0.972973
10 TTP 0.701149 0.932432
11 MMF 0.701031 0.947368
12 TYD 0.694118 0.932432
13 4TG 0.69 0.96
14 QDM 0.686869 0.910256
15 FNF 0.68 0.96
16 1YF 0.68 0.96
17 3R2 0.659794 0.934211
18 3YN 0.646465 0.946667
19 0N2 0.64 0.935065
20 TMP 0.635294 0.918919
21 JHZ 0.631068 0.898734
22 DWN 0.63 0.922078
23 QUH 0.62963 0.947368
24 FUH 0.62963 0.947368
25 TLO 0.618557 0.933333
26 AKM 0.615385 0.9
27 T5K 0.56 0.86747
28 T4K 0.56 0.86747
29 7SG 0.552 0.855422
30 TQP 0.552 0.855422
31 T5A 0.551724 0.855422
32 TBD 0.536842 0.896104
33 LLT 0.52381 0.863014
34 THM 0.52381 0.863014
35 UFM 0.519608 0.891892
36 UPG 0.519608 0.891892
37 GDU 0.519608 0.891892
38 GUD 0.519608 0.891892
39 2GW 0.518182 0.906667
40 UFP 0.5 0.846154
41 0DN 0.494253 0.8
42 AZD 0.490196 0.85
43 1GW 0.487179 0.871795
44 DT DT PST 0.486486 0.871795
45 DT DT DT DT DT 0.486239 0.907895
46 C5G 0.485981 0.846154
47 ATY 0.485149 0.907895
48 T3P 0.483516 0.905405
49 5HU 0.478723 0.932432
50 THP 0.46875 0.905405
51 4TA 0.464 0.821429
52 BRU 0.463158 0.846154
53 DUT 0.46 0.891892
54 ATM 0.46 0.8375
55 FDM 0.458333 0.858974
56 NYM 0.458333 0.894737
57 5IU 0.458333 0.846154
58 DUD 0.44898 0.891892
59 GKE 0.448276 0.724138
60 GDD 0.448276 0.724138
61 GDC 0.448276 0.724138
62 TPE 0.446429 0.909091
63 D3T 0.445545 0.906667
64 DT DT DT 0.438095 0.893333
65 TXS 0.4375 0.759494
66 BVP 0.431373 0.881579
67 T3S 0.428571 0.782051
68 ADQ 0.428571 0.746988
69 DT ME6 DT 0.427419 0.860759
70 ABT 0.423423 0.829268
71 USQ 0.415929 0.785714
72 AZZ 0.412371 0.772152
73 UFG 0.410714 0.846154
74 UPF 0.410714 0.846154
75 U2F 0.410714 0.846154
76 2DT 0.40625 0.893333
77 UD2 0.403361 0.905405
78 UD1 0.403361 0.905405
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1NYW; Ligand: DAU; Similar sites found: 94
This union binding pocket(no: 1) in the query (biounit: 1nyw.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3SAO NKN 0.001339 0.45403 None
2 2ZHL NAG GAL GAL NAG 0.005891 0.41861 2.02703
3 2IUW AKG 0.008743 0.41913 2.03046
4 2YMZ LAT 0.006319 0.42098 2.30769
5 2QL9 CIT 0.02081 0.40806 2.31214
6 5D3X 4IP 0.008382 0.42962 2.39521
7 2D6M LBT 0.002895 0.42229 2.51572
8 3CBC DBS 0.00623 0.44345 2.53807
9 4BVA T3 0.005226 0.43089 2.53807
10 3VSV XYP 0.01462 0.40803 2.53807
11 4WVW SLT 0.0004849 0.49853 2.77778
12 1QY1 PRZ 0.002724 0.40523 2.87356
13 4WOE ADP 0.005746 0.43668 3.04569
14 4L4J NAG NAG BMA MAN NAG 0.008615 0.41971 3.04569
15 1ZZ7 S0H 0.01176 0.41731 3.04569
16 4MOB ADP 0.01469 0.41425 3.04569
17 1XE7 GUN 0.01016 0.40966 3.04569
18 3E2M E2M 0.001004 0.40608 3.24324
19 5TFZ 7BC 0.007699 0.42187 3.33333
20 5JSP DQY 0.003478 0.44549 3.5533
21 2JG1 TA6 0.01277 0.40672 3.5533
22 2OG7 SIN 0.0152 0.40622 3.5533
23 5C1P ADP 0.01107 0.40568 3.5533
24 5VLC HSO 0.02048 0.40498 3.5533
25 4RFR RHN 0.005727 0.40391 3.5533
26 1SDW IYT 0.0129 0.40254 3.5533
27 3E8T UQ8 0.03786 0.40157 3.5533
28 1JL0 PUT 0.005877 0.43995 4.06091
29 3Q8G PEE 0.01662 0.41833 4.06091
30 3WV6 GAL BGC 0.003933 0.41555 4.06091
31 4CJN QNZ 0.01839 0.41428 4.06091
32 4DSU BZI 0.01852 0.41132 4.2328
33 3M3E GAL A2G NPO 0.002645 0.45241 4.34783
34 4JH6 FCN 0.01286 0.4108 4.34783
35 3QRC SCR 0.001358 0.49307 4.4586
36 3OYW TDG 0.02029 0.40519 4.47761
37 4RYV ZEA 0.01649 0.40134 4.51613
38 2WA4 069 0.002669 0.4348 4.56853
39 4B7E OGA 0.007732 0.42738 4.56853
40 3P3N AKG 0.00978 0.41735 4.56853
41 2XUM OGA 0.01018 0.41638 4.56853
42 5KJW 53C 0.02404 0.40321 4.56853
43 2WZ5 MET 0.01103 0.42847 4.57516
44 1KGI T4A 0.008462 0.40351 4.72441
45 4IAW LIZ 0.007008 0.41934 4.78723
46 5OO5 UUA 0.01007 0.40011 4.83871
47 1I7E IBS 0.02258 0.40393 5.07614
48 3WVR AMP 0.003285 0.42616 5.58376
49 3SUT OAN 0.01269 0.40686 5.58376
50 4YLZ LAT NAG GAL 0.002279 0.45615 5.88235
51 3MTX PGT 0.005898 0.42043 5.96026
52 2G30 ALA ALA PHE 0.01223 0.42449 6.09137
53 1AUA BOG 0.01184 0.41715 6.09137
54 1EPB REA 0.003522 0.42064 6.09756
55 1SN0 T44 0.006348 0.41708 6.15385
56 1ULE GLA GAL NAG 0.02388 0.40601 6.66667
57 1I7M PUT 0.006631 0.43183 7.46269
58 1P0Z FLC 0.01036 0.42247 7.63359
59 3MPB FRU 0.01121 0.40162 8.12183
60 5T7I LAT NAG GAL 0.005625 0.43651 8.3871
61 4YRD 3IT 0.0007341 0.47537 8.62944
62 2VDF OCT 0.002758 0.40716 8.62944
63 3TII ANP 0.00422 0.42998 9.13706
64 4M26 AKG 0.009284 0.42514 9.64467
65 2FCU AKG 0.02072 0.40441 9.64467
66 2PA7 TYD 0.0002236 0.41856 9.92908
67 2AXR ABL 0.02014 0.40916 10.1523
68 1AF6 GLC FRU 0.0181 0.40894 10.6599
69 4NPL AKG 0.005969 0.43587 11.6751
70 4ZU5 THM 0.0001195 0.46698 11.8056
71 1GP6 QUE 0.002254 0.43211 12.1827
72 1GP6 SIN 0.002169 0.43122 12.1827
73 5X7Q GLC GLC GLC GLC 0.02244 0.40241 12.1827
74 5X7Q GLC GLC GLC GLC GLC 0.02501 0.40004 12.1827
75 4XAC AKG 0.02124 0.40364 12.6904
76 4OCT AKG 0.01447 0.40409 13.7056
77 4AZT LY2 0.01476 0.40368 14.7208
78 5FU3 BGC BGC BGC 0.01093 0.4204 15.0943
79 2GC0 PAN 0.001572 0.4321 15.4255
80 3WG3 A2G GAL NAG FUC 0.02151 0.40542 15.7303
81 5KEW 6SB 0.00922 0.42492 16.6667
82 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.0004735 0.45041 16.8142
83 1H2M OGA 0.006033 0.4292 17.3077
84 4MZU TYD 0.0003814 0.49488 18.2741
85 4K55 H6P 0.0005294 0.48482 19.3548
86 2ET1 GLV 0.00114 0.4699 19.797
87 5TVM PUT 0.0236 0.40035 20.3046
88 5TPU TYD 0.000751 0.46584 20.8633
89 1H2K OGA 0.00763 0.4235 21.9512
90 3DZ6 PUT 0.009848 0.42658 23.8806
91 4ZU4 4TG 0.0000007204 0.58613 24.3243
92 4HN1 TYD 0.000000009123 0.70294 40.1015
93 1OI6 TMP 0.00003342 0.55293 41.1168
94 2IXH TRH 0.0000232 0.5185 48.3696
Pocket No.: 2; Query (leader) PDB : 1NYW; Ligand: DAU; 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: 1nyw.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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