Receptor
PDB id Resolution Class Description Source Keywords
5TPU 2 Å NON-ENZYME: OTHER X-RAY STRUCTURE OF THE WLARB TDP-QUINOVOSE 3,4-KETOISOMERASE CAMPYLOBACTER JEJUNI CAMPYLOBACTER JEJUNI KETOISOMERASE QUINOVOSE DEOXY-SUGAR ISOMERASE
Ref.: CHARACTERIZATION OF THE DTDP-FUC3N AND DTDP-QUI3N BIOSYNTHETIC PATHWAYS IN CAMPYLOBACTER JEJUNI 81116 GLYCOBIOLOGY V. 27 358 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TYD D:201;
B:200;
A:200;
C:201;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
402.188 C10 H16 N2 O11 P2 CC1=C...
CL C:202;
D:202;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5TPU 2 Å NON-ENZYME: OTHER X-RAY STRUCTURE OF THE WLARB TDP-QUINOVOSE 3,4-KETOISOMERASE CAMPYLOBACTER JEJUNI CAMPYLOBACTER JEJUNI KETOISOMERASE QUINOVOSE DEOXY-SUGAR ISOMERASE
Ref.: CHARACTERIZATION OF THE DTDP-FUC3N AND DTDP-QUI3N BIOSYNTHETIC PATHWAYS IN CAMPYLOBACTER JEJUNI 81116 GLYCOBIOLOGY V. 27 358 2017
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5TPU - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 5TPU - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 4ZU4 - 4TG C17 H27 N3 O15 P2 C[C@@H]1[C....
2 2PA7 - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
3 2PAM - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
4 2PAK - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
5 2PAE - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
6 5TPU - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
7 4O9G - T46 C16 H24 N2 O15 P2 C[C@@H]1C(....
8 4ZU7 - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
9 4O9E - TDR C5 H6 N2 O2 CC1=CNC(=O....
10 4ZU5 - THM C10 H14 N2 O5 CC1=CN(C(=....
11 5TPV - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TYD; Similar ligands found: 88
No: Ligand ECFP6 Tc MDL keys Tc
1 TYD 1 1
2 TTP 0.884058 1
3 TMP 0.80597 0.985714
4 TLO 0.716049 0.945205
5 DAU 0.694118 0.932432
6 18T 0.682353 0.932432
7 TDX 0.682353 0.945205
8 3R2 0.682353 0.92
9 1JB 0.682353 0.932432
10 TRH 0.682353 0.932432
11 ATY 0.670886 0.945205
12 3YN 0.666667 0.932432
13 DWN 0.666667 0.907895
14 T3F 0.666667 0.907895
15 T3Q 0.666667 0.907895
16 TBD 0.662338 0.958904
17 0N2 0.659091 0.896104
18 T46 0.659091 0.932432
19 AZD 0.654321 0.907895
20 MMF 0.651685 0.907895
21 0FX 0.651685 0.907895
22 LLT 0.641791 0.873239
23 THM 0.641791 0.873239
24 QDM 0.637363 0.896104
25 AKM 0.630435 0.886076
26 FNF 0.630435 0.92
27 JHZ 0.630435 0.884615
28 1YF 0.630435 0.92
29 4TG 0.623656 0.92
30 DUD 0.61039 0.957143
31 0DN 0.6 0.833333
32 UFP 0.6 0.905405
33 DT DT DT DT DT 0.582418 0.945205
34 QUH 0.58 0.907895
35 FUH 0.58 0.907895
36 T5A 0.572816 0.841463
37 5HU 0.571429 0.971831
38 BRU 0.571429 0.905405
39 FDM 0.564103 0.918919
40 NYM 0.564103 0.958333
41 5IU 0.564103 0.905405
42 DT DT PST 0.56383 0.881579
43 T3P 0.56 0.943662
44 THP 0.556962 0.971429
45 ATM 0.542169 0.894737
46 D3T 0.542169 0.971831
47 DUT 0.542169 0.957143
48 TXS 0.538462 0.789474
49 YYY 0.536585 0.891892
50 T3S 0.525 0.789474
51 BVP 0.52381 0.944444
52 ABT 0.521739 0.884615
53 DT DT DT 0.511364 0.878378
54 D4D 0.506024 0.928571
55 7SG 0.504274 0.864198
56 TQP 0.504274 0.864198
57 T5K 0.5 0.853659
58 TPE 0.5 0.894737
59 DT ME6 DT 0.5 0.87013
60 T4K 0.5 0.853659
61 2DT 0.5 0.957747
62 4TA 0.486486 0.807229
63 DCP 0.477273 0.891892
64 8DD 0.473118 0.8125
65 AZZ 0.469136 0.779221
66 UMP 0.469136 0.942857
67 DU 0.469136 0.942857
68 8GD 0.467391 0.829268
69 WMJ 0.452632 0.761905
70 D4T 0.449438 0.928571
71 DUP 0.449438 0.930556
72 6U4 0.447917 0.848101
73 DDN 0.439024 0.942857
74 3DT 0.428571 0.835616
75 UC5 0.425287 0.943662
76 ID2 0.423077 0.8
77 DT MA7 DT 0.420635 0.797619
78 8DG 0.418367 0.829268
79 DUN 0.41573 0.930556
80 DUT MG 0.413043 0.864865
81 5GW 0.410526 0.878378
82 DC 0.406977 0.878378
83 DCM 0.406977 0.878378
84 DT DC 0.405405 0.833333
85 ADS THS THS THS 0.403361 0.767442
86 74W 0.4 0.732558
87 D4M 0.4 0.914286
88 74X 0.4 0.732558
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5TPU; Ligand: TYD; Similar sites found: 10
This union binding pocket(no: 1) in the query (biounit: 5tpu.bio2) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2IXC TRH 0.001451 0.46873 None
2 4N70 2HX 0.02702 0.43064 None
3 4O8A 2OP 0.00961 0.40007 3.59712
4 2E27 AB0 0.02242 0.40129 4.7619
5 4HN1 TYD 0.0001057 0.50983 5.03597
6 1G42 CP2 0.009327 0.4156 5.03597
7 1OI6 TMP 0.0003416 0.47727 6.47482
8 1DZT TPE 0.001372 0.44199 12.9496
9 1DZT ATY 0.007576 0.40715 12.9496
10 4V24 GYR 0.03927 0.40855 31.6547
Pocket No.: 2; Query (leader) PDB : 5TPU; Ligand: TYD; 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: 5tpu.bio2) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5TPU; Ligand: TYD; Similar sites found: 14
This union binding pocket(no: 3) in the query (biounit: 5tpu.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5JXZ ISC 0.01162 0.42134 None
2 3G5D 1N1 0.04465 0.42024 None
3 3AJH BL3 0.04087 0.40577 1.43885
4 2RDQ AKG 0.003833 0.44176 3.59712
5 5GG9 8GT 0.005657 0.4276 3.59712
6 2Y6Q I7T 0.003975 0.47294 4.31655
7 1MDC PLM 0.01487 0.41399 5.30303
8 3FW4 CAQ 0.01911 0.41479 6.47482
9 1KJM ALA GLN PHE SER ALA SER ALA SER ARG 0.02577 0.42212 7
10 3G08 FEE 0.02873 0.43156 7.07071
11 4FHD 0TT 0.00683 0.44388 12.2302
12 4FHD EEM 0.00683 0.44388 12.2302
13 5XDT ZI7 0.03295 0.40547 17.2662
14 1NYW DAU 0.000751 0.46584 20.8633
Pocket No.: 4; Query (leader) PDB : 5TPU; Ligand: TYD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5tpu.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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