Receptor
PDB id Resolution Class Description Source Keywords
5OO5 1.78 Å EC: 5.-.-.- STREPTOMYCES PAC13 WITH URIDINE URONIC ACID STREPTOMYCES COERULEORUBIDUS PAC13 DEHYDRATASE PACIDAMYCIN BIOSYNTHETIC PROTEIN
Ref.: PAC13 IS A SMALL, MONOMERIC DEHYDRATASE THAT MEDIAT FORMATION OF THE 3'-DEOXY NUCLEOSIDE OF PACIDAMYCIN ANGEW. CHEM. INT. ED. ENGL. V. 56 12492 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
UUA A:201;
 Valid;
 none;
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258.185 C9 H10 N2 O7 C1=CN...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5OO5 1.78 Å EC: 5.-.-.- STREPTOMYCES PAC13 WITH URIDINE URONIC ACID STREPTOMYCES COERULEORUBIDUS PAC13 DEHYDRATASE PACIDAMYCIN BIOSYNTHETIC PROTEIN
Ref.: PAC13 IS A SMALL, MONOMERIC DEHYDRATASE THAT MEDIAT FORMATION OF THE 3'-DEOXY NUCLEOSIDE OF PACIDAMYCIN ANGEW. CHEM. INT. ED. ENGL. V. 56 12492 2017
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 30 families.
1 5OO8 - URI C9 H12 N2 O6 C1=CN(C(=O....
2 5OO5 - UUA C9 H10 N2 O7 C1=CN(C(=O....
3 5OOA - URI C9 H12 N2 O6 C1=CN(C(=O....
4 5OO9 - URI C9 H12 N2 O6 C1=CN(C(=O....
5 5OO4 - URI C9 H12 N2 O6 C1=CN(C(=O....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 5OO8 - URI C9 H12 N2 O6 C1=CN(C(=O....
2 5OO5 - UUA C9 H10 N2 O7 C1=CN(C(=O....
3 5OOA - URI C9 H12 N2 O6 C1=CN(C(=O....
4 5OO9 - URI C9 H12 N2 O6 C1=CN(C(=O....
5 5OO4 - URI C9 H12 N2 O6 C1=CN(C(=O....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 21 families.
1 5OO8 - URI C9 H12 N2 O6 C1=CN(C(=O....
2 5OO5 - UUA C9 H10 N2 O7 C1=CN(C(=O....
3 5OOA - URI C9 H12 N2 O6 C1=CN(C(=O....
4 5OO9 - URI C9 H12 N2 O6 C1=CN(C(=O....
5 5OO4 - URI C9 H12 N2 O6 C1=CN(C(=O....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: UUA; Similar ligands found: 32
No: Ligand ECFP6 Tc MDL keys Tc
1 UUA 1 1
2 URI 0.561404 0.864407
3 0YQ 0.547945 0.8
4 CJB 0.533333 0.816667
5 N3E 0.492958 0.746269
6 DKX 0.484375 0.761905
7 U 0.477612 0.757576
8 U5P 0.477612 0.757576
9 UGA 0.47619 0.787879
10 UGB 0.47619 0.787879
11 U4S 0.470588 0.769231
12 U3P 0.462687 0.742424
13 UA3 0.462687 0.742424
14 U3S 0.457143 0.769231
15 U2S 0.457143 0.757576
16 44P 0.457143 0.73913
17 UDP UDP 0.438356 0.769231
18 UDP 0.438356 0.772727
19 UGF 0.436782 0.742857
20 6SY 0.430556 0.742424
21 HP7 0.430108 0.776119
22 U1S 0.425 0.73913
23 UNP 0.423077 0.75
24 UTP 0.421053 0.772727
25 U2P 0.42029 0.757576
26 FZK 0.419753 0.6375
27 DDU 0.419355 0.813559
28 U5F 0.415584 0.772727
29 2KH 0.415584 0.75
30 UPU 0.4125 0.746269
31 MJZ 0.410526 0.753623
32 LSU 0.4 0.60241
Similar Ligands (3D)
Ligand no: 1; Ligand: UUA; Similar ligands found: 84
No: Ligand Similarity coefficient
1 CTN 0.9762
2 URD 0.9677
3 CTD 0.9642
4 DCZ 0.9561
5 2TU 0.9552
6 DUR 0.9545
7 GEO 0.9545
8 TYU 0.9527
9 5AE 0.9522
10 ZEB 0.9441
11 5BT 0.9437
12 F01 0.9434
13 I5A 0.9413
14 AR3 0.9401
15 THU 0.9388
16 THM 0.9382
17 MCY 0.9342
18 ID2 0.9335
19 B86 0.9313
20 DHZ 0.9310
21 0DN 0.9298
22 ADN 0.9270
23 5UD 0.9195
24 5MD 0.9185
25 TBN 0.9178
26 SCT 0.9153
27 AD3 0.9136
28 FMC 0.9133
29 5AD 0.9132
30 NOS 0.9121
31 BRD 0.9105
32 A 0.9094
33 A4D 0.9093
34 DBM 0.9084
35 MTA 0.9062
36 MTH 0.9061
37 3BH 0.9058
38 9DI 0.9047
39 FMB 0.9044
40 3DT 0.9042
41 IMH 0.9039
42 UA2 0.9035
43 3D1 0.9030
44 RBV 0.9020
45 TIZ 0.9016
46 AHU 0.8988
47 6MD 0.8971
48 TMC 0.8966
49 5NB 0.8963
50 MDR 0.8941
51 5ID 0.8934
52 PQT 0.8919
53 K80 0.8903
54 W29 0.8858
55 X11 0.8856
56 RFZ 0.8842
57 CH 0.8834
58 GMP 0.8830
59 ZYV 0.8820
60 1KN 0.8816
61 XYA 0.8811
62 DIF 0.8799
63 7D7 0.8795
64 RVD 0.8757
65 27M 0.8713
66 B2T 0.8712
67 TIA 0.8688
68 AUV 0.8679
69 WOE 0.8677
70 C5P 0.8671
71 C 0.8657
72 FN5 0.8656
73 H2U 0.8653
74 RVB 0.8653
75 ACE TRP 0.8636
76 N8M 0.8632
77 LDC 0.8628
78 CL9 0.8622
79 NNR 0.8621
80 6J3 0.8616
81 E0O 0.8610
82 BVD 0.8588
83 GNG 0.8585
84 ACK 0.8534
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5OO5; Ligand: UUA; 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: 5oo5.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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