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)...
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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 27 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 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....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 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 1JB 1 1
2 18T 1 1
3 TRH 1 1
4 T3Q 0.840909 0.973333
5 T3F 0.840909 0.973333
6 0FX 0.802198 0.973333
7 MMF 0.802198 0.973333
8 DAU 0.788889 0.972973
9 QDM 0.784946 0.935065
10 FNF 0.776596 0.986486
11 1YF 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 7SG 0.608333 0.878049
28 TQP 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 DT DT DT 0.514563 0.932432
34 0DN 0.5 0.8
35 DT DT PST 0.495413 0.884615
36 THM 0.494118 0.837838
37 LLT 0.494118 0.837838
38 DT DT DT DT DT 0.490741 0.933333
39 UFP 0.48913 0.846154
40 AZD 0.480392 0.85
41 ATY 0.475248 0.933333
42 THP 0.473684 0.905405
43 5HU 0.468085 0.906667
44 T3P 0.456522 0.88
45 BRU 0.452632 0.846154
46 TPE 0.45045 0.934211
47 DUT 0.45 0.891892
48 D3T 0.45 0.906667
49 ATM 0.45 0.8375
50 GFB 0.448276 0.724138
51 GDR 0.448276 0.724138
52 NYM 0.447917 0.894737
53 5IU 0.447917 0.846154
54 FDM 0.447917 0.858974
55 TXS 0.442105 0.759494
56 DUD 0.438776 0.891892
57 4TA 0.433071 0.821429
58 T3S 0.43299 0.782051
59 DT ME6 DT 0.430894 0.884615
60 BVP 0.421569 0.881579
61 ABT 0.414414 0.829268
62 2DT 0.410526 0.893333
63 UGB 0.40708 0.878378
64 UGA 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 with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4hn1.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4HN1; Ligand: THM; Similar sites found with APoc: 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 Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4HN1; Ligand: THM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4hn1.bio1) has 4 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4HN1; Ligand: TYD; Similar sites found with APoc: 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 Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4HN1; Ligand: TDR; Similar sites found with APoc: 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 Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4HN1; Ligand: TYD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4hn1.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4HN1; Ligand: TDR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 4hn1.bio2) has 4 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4HN1; Ligand: TYD; Similar sites found with APoc: 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 Sequence Similarity
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