Receptor
PDB id Resolution Class Description Source Keywords
4HMZ 2 Å EC: 5.-.-.- CRYSTAL STRUCTURE OF CHMJ, A 3'-MONOEPIMERASE FROM STREPTOMY BIKINIENSIS IN COMPLEX WITH DTDP-QUINOVOSE STREPTOMYCES BIKINIENSIS 3-prime -MONOEPIMERASE NATURAL PRODUCT DEOXYSUGAR CHALCOMYCIN MYCINOSE DTDP-QUINOVOSE CUPIN FOLD NUCLEOTIDE-LINKED SUGEPIMERIZATION UNKNOWN FUNCTION
Ref.: STRUCTURAL AND FUNCTIONAL STUDIES ON A 3'-EPIMERASE IN THE BIOSYNTHESIS OF DTDP-6-DEOXY-D-ALLOSE. BIOCHEMISTRY V. 51 9375 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
18T A:303;
B:301;
C:302;
D:303;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
548.33 C16 H26 N2 O15 P2 C[C@@...
EDO A:301;
A:302;
B:302;
C:301;
C:303;
D:301;
D:302;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4HN1 1.6 Å EC: 5.-.-.- CRYSTAL STRUCTURE OF H60N/Y130F DOUBLE MUTANT OF CHMJ, A 3'- MONOEPIMERASE FROM STREPTOMYCES BIKINIENSIS IN COMPLEX WITH STREPTOMYCES BIKINIENSIS 3-prime -MONOEPIMERASE NATURAL PRODUCT DEOXYSUGAR CHALCOMYCIN MYCINOSE CUPIN FOLD NUCLEOTIDE-LINKED SUGAR EPIMERIZATIOUNKNOWN FUNCTION
Ref.: STRUCTURAL AND FUNCTIONAL STUDIES ON A 3'-EPIMERASE IN THE BIOSYNTHESIS OF DTDP-6-DEOXY-D-ALLOSE. BIOCHEMISTRY V. 51 9375 2012
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 26 families.
1 4HN1 - TDR C5 H6 N2 O2 CC1=CNC(=O....
2 4HMZ - 18T C16 H26 N2 O15 P2 C[C@@H]1[C....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 families.
1 4HN1 - TDR C5 H6 N2 O2 CC1=CNC(=O....
2 4HMZ - 18T 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: 18T; 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 : 4HN1; Ligand: TYD; Similar sites found: 53
This union binding pocket(no: 1) in the query (biounit: 4hn1.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2QO4 CHD 0.008024 0.43068 None
2 5FU3 BGC BGC BGC 0.01541 0.40289 None
3 4QPW XYP XYP XYP 0.0002287 0.4985 1.40845
4 1Y0G 8PP 0.04596 0.40407 2.09424
5 4JHG ZEA 0.006626 0.41649 2.38095
6 1GP6 QUE 0.003085 0.44714 2.48756
7 1GP6 SIN 0.003254 0.4444 2.48756
8 2XMY CDK 0.03771 0.42144 2.48756
9 2FUE M1P 0.001566 0.40449 2.48756
10 5JNN 6LM 0.006869 0.42676 2.63158
11 3OJI PYV 0.01494 0.4052 2.6455
12 4WVW SLT 0.0007095 0.47927 2.77778
13 3NMV PYV 0.006832 0.41585 2.80899
14 1XE7 GUN 0.009074 0.40841 2.98507
15 4MLO PAM 0.01014 0.40554 2.98507
16 4D06 NAR 0.01678 0.40442 2.98507
17 2A1L PCW 0.002982 0.46753 3.48259
18 4RFR RHN 0.005539 0.42428 3.48259
19 2EPN NGT 0.01619 0.40062 3.48259
20 2PA7 TYD 0.000007095 0.51038 3.5461
21 3MI2 PFU 0.01403 0.43645 3.9801
22 2ET1 GLV 0.005817 0.42349 4.47761
23 4MP8 NAD 0.03842 0.40464 4.47761
24 3MTX PGT 0.03145 0.40296 4.63576
25 3JRS A8S 0.0145 0.40753 4.80769
26 1ZB6 GST 0.01699 0.41421 4.97512
27 1MJJ HAL 0.01827 0.40723 4.97512
28 5TPU TYD 0.0001057 0.50983 5.03597
29 1ODM ASV 0.01299 0.4146 5.47264
30 4WOE ADP 0.01423 0.40555 5.97015
31 3Q8G PEE 0.03679 0.41689 6.46766
32 3VQ2 LP4 LP5 MYR DAO 0.01869 0.42477 6.94444
33 4W9N TCL 0.01454 0.40577 6.96517
34 5TVM PUT 0.007488 0.42326 7.05882
35 5T7I LAT NAG GAL 0.006174 0.42403 7.09677
36 3SAO NKN 0.004639 0.41681 7.5
37 1T27 PCW 0.01517 0.42954 7.9602
38 1KTG AMP 0.0181 0.40018 8.69565
39 1J3R 6PG 0.005635 0.41287 8.94737
40 3W9R A8S 0.006599 0.4121 8.95522
41 5JO1 6LM 0.01664 0.40292 8.95522
42 3G08 FEE 0.04133 0.41414 9.45274
43 3QRC SCR 0.008217 0.42325 9.55414
44 5U98 1KX 0.01945 0.42204 10.101
45 5F3I 5UJ 0.02837 0.40166 10.4478
46 1EOM NAG MAN MAN MAN NAG GAL NAG GAL 0.006519 0.42086 12.4378
47 4MZU TYD 0.00002101 0.5464 12.5
48 5A3T MMK 0.005212 0.44146 14.9254
49 4ZU5 THM 0.00006567 0.51194 20.1389
50 1NYW DAU 0.000000009123 0.70294 40.1015
51 1DZT TPE 0.00000007406 0.67766 44.8087
52 1DZT ATY 0.0000001053 0.66772 44.8087
53 1EPZ TYD 0.00002244 0.49231 48.6486
Pocket No.: 2; Query (leader) PDB : 4HN1; Ligand: THM; 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: 4hn1.bio1) has 3 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4HN1; Ligand: THM; Similar sites found: 2
This union binding pocket(no: 3) in the query (biounit: 4hn1.bio1) has 4 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3MGB GHP 3MY 3FG GHP GHP OMY 3FG 0.04609 0.4225 2.98507
2 1KQ4 FAD 0.00005396 0.56888 11.2069
Pocket No.: 4; Query (leader) PDB : 4HN1; 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: 4hn1.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4HN1; Ligand: TDR; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4hn1.bio2) has 3 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4HN1; Ligand: TYD; Similar sites found: 13
This union binding pocket(no: 6) in the query (biounit: 4hn1.bio2) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1LN1 DLP 0.01321 0.41572 2.48756
2 4Y24 TD2 0.01217 0.40178 3.24675
3 1DRJ RIP 0.02113 0.40101 4.97512
4 5H9Q TD2 0.01094 0.40552 7.09677
5 3ZXE PGZ 0.0006573 0.40327 8.27068
6 5JSP DQY 0.01413 0.40897 8.95522
7 4FFG 0U8 0.004627 0.43655 9.95025
8 4RYV ZEA 0.01228 0.40158 10.3226
9 4YRD 3IT 0.01176 0.41957 10.4478
10 1ULE GLA GAL NAG 0.02051 0.40265 11.3333
11 5W0N UPU 0.01656 0.40386 13.9303
12 1JGS SAL 0.0241 0.41427 15.2174
13 5KEW 6SB 0.02097 0.40187 18.0556
Pocket No.: 7; Query (leader) PDB : 4HN1; Ligand: TDR; Similar sites found: 2
This union binding pocket(no: 7) in the query (biounit: 4hn1.bio2) has 4 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1KQ4 FAD 0.00005052 0.57695 11.2069
2 3L8W XAN 0.005347 0.40438 13.4328
Pocket No.: 8; Query (leader) PDB : 4HN1; Ligand: TYD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 4hn1.bio2) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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