Receptor
PDB id Resolution Class Description Source Keywords
1EPZ 1.75 Å EC: 5.1.3.13 CRYSTAL STRUCTURE OF DTDP-6-DEOXY-D-XYLO-4-HEXULOASE 3,5-EPI FROM METHANOBACTERIUM THERMOAUTOTROPHICUM WITH BOUND LIGAND METHANOTHERMOBACTER THERMAUTOTROPHICUSORGANISM_TAXID: 145262 RACEMASE DTDP-4-DEHYDRORHAMNOSE EPIMERASE ISOMERASE
Ref.: CRYSTAL STRUCTURE OF DTDP-4-KETO-6-DEOXY-D-HEXULOSE 3,5-EPIMERASE FROM METHANOBACTERIUM THERMOAUTOTROPH COMPLEXED WITH DTDP. J.BIOL.CHEM. V. 275 24608 2000
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TYD A:2187;
Valid;
none;
submit data
402.188 C10 H16 N2 O11 P2 CC1=C...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1EPZ 1.75 Å EC: 5.1.3.13 CRYSTAL STRUCTURE OF DTDP-6-DEOXY-D-XYLO-4-HEXULOASE 3,5-EPI FROM METHANOBACTERIUM THERMOAUTOTROPHICUM WITH BOUND LIGAND METHANOTHERMOBACTER THERMAUTOTROPHICUSORGANISM_TAXID: 145262 RACEMASE DTDP-4-DEHYDRORHAMNOSE EPIMERASE ISOMERASE
Ref.: CRYSTAL STRUCTURE OF DTDP-4-KETO-6-DEOXY-D-HEXULOSE 3,5-EPIMERASE FROM METHANOBACTERIUM THERMOAUTOTROPH COMPLEXED WITH DTDP. J.BIOL.CHEM. V. 275 24608 2000
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1EPZ - 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 3 families.
1 1EPZ - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 1DZT - TPE C18 H22 N2 O12 P2 CC1=CN(C(=....
2 2IXI Ka = 1320 M^-1 TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
3 2IXH Ka = 11600 M^-1 TRH C16 H26 N2 O15 P2 C[C@H]1[C@....
4 1EPZ - TYD C10 H16 N2 O11 P2 CC1=CN(C(=....
5 5BUV - CYT C4 H5 N3 O C1=C(NC(=O....
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 : 1EPZ; Ligand: TYD; Similar sites found: 24
This union binding pocket(no: 1) in the query (biounit: 1epz.bio1) has 13 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3LZW NAP 0.03018 0.42185 2.7027
2 4NE2 SH2 0.02277 0.41081 2.7027
3 3TKA CTN 0.02165 0.4255 3.24324
4 3MAG 3MA 0.01357 0.41365 3.78378
5 4LWM MHO 0.03781 0.40798 3.78378
6 1VPM COA 0.004314 0.42908 4.14201
7 1V7R CIT 0.02416 0.40116 4.86486
8 3PFG SAM 0.03525 0.40666 5.40541
9 3PFG TLO 0.03525 0.40666 5.40541
10 4O8A 2OP 0.01425 0.40498 5.40541
11 1TOI HCI 0.009513 0.42116 5.94595
12 2ZWS PLM 0.03435 0.40114 7.02703
13 1ITZ TPP 0.01597 0.40408 8.10811
14 1RYI GOA 0.04896 0.40101 8.10811
15 3AHC TPP 0.001698 0.45622 9.18919
16 1QS0 TDP 0.00068 0.45836 10.8108
17 3SQG COM 0.01443 0.41233 10.8108
18 1SS4 CIT 0.00776 0.45853 13.0719
19 4P3H 25G 0.0322 0.4119 13.5135
20 9LDT OXM 0.02101 0.40419 13.5135
21 1XE7 GUN 0.008771 0.41497 15.6757
22 2F01 BTN 0.007943 0.4542 17.3228
23 3S9K CIT 0.0003538 0.53155 19.4915
24 4HN1 TYD 0.00002244 0.49231 48.6486
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