Receptor
PDB id Resolution Class Description Source Keywords
2IXC 1.79 Å EC: 5.1.3.13 RMLC M. TUBERCULOSIS WITH DTDP-RHAMNOSE MYCOBACTERIUM TUBERCULOSIS ISOMERASE LIPOPOLYSACCHARIDE BIOSYNTHESIS EPIMERISE EPIMERASE EPIMERIZE
Ref.: RMLC, A C3' AND C5' CARBOHYDRATE EPIMERASE, APPEARS TO OPERATE VIA AN INTERMEDIATE WITH AN UNUSUAL TWIST BOAT CONFORMATION. J.MOL.BIOL. V. 365 146 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
TRH A:1199;
B:1199;
C:1199;
D:1199;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
548.33 C16 H26 N2 O15 P2 C[C@H...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2IXC 1.79 Å EC: 5.1.3.13 RMLC M. TUBERCULOSIS WITH DTDP-RHAMNOSE MYCOBACTERIUM TUBERCULOSIS ISOMERASE LIPOPOLYSACCHARIDE BIOSYNTHESIS EPIMERISE EPIMERASE EPIMERIZE
Ref.: RMLC, A C3' AND C5' CARBOHYDRATE EPIMERASE, APPEARS TO OPERATE VIA AN INTERMEDIATE WITH AN UNUSUAL TWIST BOAT CONFORMATION. J.MOL.BIOL. V. 365 146 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2IXC - TRH C16 H26 N2 O15 P2 C[C@H]1[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 2IXC - TRH C16 H26 N2 O15 P2 C[C@H]1[C@....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 1OI6 - TMP C10 H15 N2 O8 P CC1=CN(C(=....
2 4HN1 - TDR C5 H6 N2 O2 CC1=CNC(=O....
3 4HMZ - 18T C16 H26 N2 O15 P2 C[C@@H]1[C....
4 2IXC - TRH C16 H26 N2 O15 P2 C[C@H]1[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: TRH; Similar ligands found: 64
No: Ligand ECFP6 Tc MDL keys Tc
1 TRH 1 1
2 1JB 1 1
3 18T 1 1
4 T3Q 0.840909 0.973333
5 T3F 0.840909 0.973333
6 MMF 0.802198 0.973333
7 0FX 0.802198 0.973333
8 DAU 0.788889 0.972973
9 QDM 0.784946 0.935065
10 1YF 0.776596 0.986486
11 FNF 0.776596 0.986486
12 4TG 0.768421 0.986486
13 TDX 0.73913 0.986301
14 T46 0.734043 1
15 QUH 0.715686 0.973333
16 FUH 0.715686 0.973333
17 0N2 0.697917 0.960526
18 TTP 0.689655 0.932432
19 3R2 0.684211 0.96
20 TYD 0.682353 0.932432
21 DWN 0.653061 0.947368
22 3YN 0.653061 0.972973
23 AKM 0.637255 0.924051
24 JHZ 0.637255 0.923077
25 TLO 0.625 0.933333
26 TMP 0.623529 0.918919
27 TQP 0.608333 0.878049
28 7SG 0.608333 0.878049
29 T4K 0.603306 0.890244
30 T5K 0.603306 0.890244
31 TBD 0.526316 0.896104
32 T5A 0.516949 0.855422
33 0DN 0.5 0.8
34 LLT 0.494118 0.837838
35 THM 0.494118 0.837838
36 DT DT PST 0.490909 0.896104
37 DT DT DT DT DT 0.490741 0.933333
38 UFP 0.48913 0.846154
39 AZD 0.480392 0.85
40 ATY 0.475248 0.933333
41 THP 0.473684 0.905405
42 5HU 0.468085 0.906667
43 T3P 0.456522 0.88
44 BRU 0.452632 0.846154
45 TPE 0.45045 0.934211
46 ATM 0.45 0.8375
47 DUT 0.45 0.891892
48 D3T 0.45 0.906667
49 GFB 0.448276 0.724138
50 GDR 0.448276 0.724138
51 NYM 0.447917 0.894737
52 5IU 0.447917 0.846154
53 FDM 0.447917 0.858974
54 TXS 0.442105 0.759494
55 DUD 0.438776 0.891892
56 4TA 0.433071 0.821429
57 T3S 0.43299 0.782051
58 DT ME6 DT 0.430894 0.884615
59 BVP 0.421569 0.881579
60 DT DT DT 0.415094 0.893333
61 ABT 0.414414 0.829268
62 2DT 0.410526 0.893333
63 UGA 0.40708 0.878378
64 UGB 0.40708 0.878378
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2IXC; Ligand: TRH; Similar sites found: 30
This union binding pocket(no: 1) in the query (biounit: 2ixc.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5TPU TYD 0.001451 0.46873 None
2 5LUN OGA 0.02837 0.40104 2.47525
3 3ZDS M8O 0.01923 0.40552 2.9703
4 4OCT AKG 0.01876 0.40203 3.46535
5 4QM9 CYS 0.0283 0.40188 3.46821
6 5W10 CMP 0.007868 0.40159 3.58974
7 5C5T AKG 0.01485 0.41117 3.94737
8 4Y3O OGA 0.01078 0.42725 3.9604
9 4CCK OGA 0.0125 0.42397 3.9604
10 5UQD AKG 0.02301 0.40203 3.9604
11 1P0Z FLC 0.00896 0.43013 4.58015
12 4K55 H6P 0.01063 0.41377 4.83871
13 3MPB FRU 0.008006 0.41197 4.9505
14 2ET1 GLV 0.003657 0.4491 4.97512
15 1W62 PYC 0.02051 0.40835 5.44554
16 1ZZ7 S0H 0.02402 0.40479 5.55556
17 4BXF AKG 0.01707 0.41447 5.94059
18 4MZU TYD 0.0001129 0.52845 6.43564
19 5JSP DQY 0.02588 0.40094 7.9602
20 4M26 AKG 0.02329 0.4084 8.24176
21 3K4Z CBI 0.009884 0.42401 8.3045
22 2VDF OCT 0.0009387 0.43124 8.41584
23 4Q3F TLA 0.03284 0.40172 8.54701
24 4CCN OGA 0.01638 0.41551 8.57143
25 4ZU4 4TG 0.0000342 0.5158 8.78378
26 2HZQ STR 0.02366 0.40585 10.8911
27 4YRD 3IT 0.01029 0.41171 11.3861
28 4ZU5 THM 0.0004781 0.43015 13.1944
29 3QRC SCR 0.0127 0.42259 15.2866
30 2BOS GLA GAL 0.01558 0.41508 17.6471
Pocket No.: 2; Query (leader) PDB : 2IXC; Ligand: TRH; 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: 2ixc.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2IXC; Ligand: TRH; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2ixc.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2IXC; Ligand: TRH; 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: 2ixc.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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