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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 1443 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 1205 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 19 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: 87
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 1JB 0.682353 0.932432
7 TRH 0.682353 0.932432
8 3R2 0.682353 0.92
9 18T 0.682353 0.932432
10 TDX 0.682353 0.945205
11 ATY 0.670886 0.945205
12 3YN 0.666667 0.932432
13 DWN 0.666667 0.907895
14 T3Q 0.666667 0.907895
15 T3F 0.666667 0.907895
16 TBD 0.662338 0.958904
17 T46 0.659091 0.932432
18 0N2 0.659091 0.896104
19 AZD 0.654321 0.907895
20 MMF 0.651685 0.907895
21 0FX 0.651685 0.907895
22 THM 0.641791 0.873239
23 LLT 0.641791 0.873239
24 QDM 0.637363 0.896104
25 JHZ 0.630435 0.884615
26 1YF 0.630435 0.92
27 AKM 0.630435 0.886076
28 FNF 0.630435 0.92
29 4TG 0.623656 0.92
30 DT DT DT 0.616279 0.917808
31 DUD 0.61039 0.957143
32 UFP 0.6 0.905405
33 0DN 0.6 0.833333
34 DT DT DT DT DT 0.582418 0.945205
35 QUH 0.58 0.907895
36 FUH 0.58 0.907895
37 T5A 0.572816 0.841463
38 BRU 0.571429 0.905405
39 5HU 0.571429 0.971831
40 DT DT PST 0.569892 0.87013
41 FDM 0.564103 0.918919
42 5IU 0.564103 0.905405
43 NYM 0.564103 0.958333
44 T3P 0.56 0.943662
45 THP 0.556962 0.971429
46 D3T 0.542169 0.971831
47 DUT 0.542169 0.957143
48 ATM 0.542169 0.894737
49 TXS 0.538462 0.789474
50 YYY 0.536585 0.891892
51 T3S 0.525 0.789474
52 BVP 0.52381 0.944444
53 ABT 0.521739 0.884615
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 2DT 0.5 0.957747
59 TPE 0.5 0.894737
60 T4K 0.5 0.853659
61 DT ME6 DT 0.5 0.87013
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 DU 0.469136 0.942857
67 UMP 0.469136 0.942857
68 8GD 0.467391 0.829268
69 WMJ 0.452632 0.761905
70 DUP 0.449438 0.930556
71 D4T 0.449438 0.928571
72 6U4 0.447917 0.848101
73 ADS THS THS THS 0.444444 0.758621
74 DDN 0.439024 0.942857
75 3DT 0.428571 0.835616
76 UC5 0.425287 0.943662
77 ID2 0.423077 0.8
78 DT MA7 DT 0.420635 0.797619
79 8DG 0.418367 0.829268
80 DUN 0.41573 0.930556
81 5GW 0.410526 0.878378
82 DCM 0.406977 0.878378
83 DC 0.406977 0.878378
84 DT DC 0.405405 0.833333
85 74W 0.4 0.732558
86 74X 0.4 0.732558
87 D4M 0.4 0.914286
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5TPU; Ligand: TYD; Similar sites found with APoc: 30
This union binding pocket(no: 1) in the query (biounit: 5tpu.bio2) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 2IXC TRH None
2 4KWI NAP 2.8777
3 1ZM1 BGC BGC BGC 2.8777
4 1NMK SFM 2.8777
5 3AGC RCC 3.59712
6 4D06 NAR 3.59712
7 1XON PIL 3.59712
8 4O8A 2OP 3.59712
9 3FW9 SLX 4.31655
10 2QUN FUD 4.31655
11 2E27 AB0 4.7619
12 4HN1 TYD 5.03597
13 1G42 CP2 5.03597
14 4LA7 A1O 5.7554
15 1OI6 TMP 6.47482
16 1T27 PCW 7.19424
17 5OO5 UUA 7.25806
18 6F5W KG1 7.91367
19 2E56 MYR 7.91367
20 1SNN 5RP 8.63309
21 4P6C RES 10.0719
22 5IXK 6EW 10.0719
23 4L4V 1VY 11.5108
24 3HAV ATP 12.2302
25 1DZT TPE 12.9496
26 1DZT ATY 12.9496
27 3STK PLM 13.6364
28 1NYW DAU 20.8633
29 4ZSD 7I6 25.1799
30 4V24 GYR 31.6547
Pocket No.: 2; Query (leader) PDB : 5TPU; Ligand: TYD; Similar sites found with APoc: 46
This union binding pocket(no: 2) in the query (biounit: 5tpu.bio2) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 3PFG SAM 1.43885
2 3PFG TLO 1.43885
3 2X00 GYN 1.43885
4 5LXB 7A9 1.43885
5 5O1I 9GH 2.15827
6 5OCQ 9RN G4S 9RN G4S 2.8777
7 3NJV RAM GTR RAM GTR RAM GTR 2.8777
8 5D48 L96 3.59712
9 2RDQ AKG 3.59712
10 3UG4 AHR 3.59712
11 2Y6Q I7T 4.31655
12 6D6L FY4 4.31655
13 1SQI 869 5.03597
14 6CGD GNP 5.03597
15 4CCO OGA 5.03597
16 5KO1 6UY 5.03597
17 1MDC PLM 5.30303
18 4XH4 PPI 5.52885
19 5KD6 LBU 5.7554
20 5KD6 6C7 5.7554
21 6BJ3 ILE PRO LEU THR GLU GLU ALA GLU LEU 6.47482
22 3FW4 CAQ 6.47482
23 3BXO UPP 6.47482
24 2IFB PLM 6.87023
25 3G08 FEE 7.07071
26 3RUG DB6 7.07071
27 5Y72 DST 7.19424
28 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 7.19424
29 5XS3 VAL ARG SER ARG ARG CYS LEU ARG LEU 7.19424
30 5B09 4MX 7.69231
31 4J36 1HR 7.91367
32 4JGP PYR 8.63309
33 4BXF AKG 10.0719
34 2BEK ATP 10.0719
35 1TFZ 869 10.7914
36 4QDC ASD 11.5108
37 4FHD EEM 12.2302
38 4FHD 0TT 12.2302
39 1GP6 QUE 12.2302
40 1GP6 DH2 12.2302
41 1GP6 SIN 12.2302
42 5NW7 9C2 12.2302
43 4O9S 2RY 12.2302
44 1VLH PNS 12.9496
45 5Z9S BGC 13.6691
46 4CCN OGA 22.8571
Pocket No.: 3; Query (leader) PDB : 5TPU; Ligand: TYD; Similar sites found with APoc: 14
This union binding pocket(no: 3) in the query (biounit: 5tpu.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 5JXZ ISC None
2 3AJH BL3 1.43885
3 4KWI 1TJ 2.8777
4 5GG9 8GT 3.59712
5 1KJM ALA GLN PHE SER ALA SER ALA SER ARG 7
6 4J36 FAD 7.91367
7 3H4V NAP 9.35252
8 3VQ2 LP4 LP5 MYR DAO 9.35252
9 1UNB AKG 11.5108
10 1UNB PN1 11.5108
11 3V66 D3A 11.5108
12 2AZ5 307 12.2302
13 1IIU RTL 12.2302
14 5XDT ZI7 17.2662
Pocket No.: 4; Query (leader) PDB : 5TPU; Ligand: TYD; Similar sites found with APoc: 14
This union binding pocket(no: 4) in the query (biounit: 5tpu.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 3SAO NKN None
2 1SDW IYT None
3 4H69 10Y 1.43885
4 3TPV ADE 3.59712
5 3E2M E2M 4.31655
6 4CCK OGA 5.03597
7 1MGP PLM 6.47482
8 1VPV PLM 6.47482
9 4OB6 S2T 6.47482
10 4NG2 OHN 7.06522
11 1GT4 UNA 9.35252
12 1NWU NAG NAG NAG NDG 10.7914
13 4QXB OGA 14.3885
14 4NMC FAD 16.5468
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