Receptor
PDB id Resolution Class Description Source Keywords
1U1F 2.3 Å EC: 2.4.2.3 STRUCTURE OF E. COLI URIDINE PHOSPHORYLASE COMPLEXED TO 5-(M (BENZYLOXY)BENZYL)ACYCLOURIDINE (BBAU) ESCHERICHIA COLI PYRIMIDINE NUCLEOSIDE PHOSPHORYLASE; URIDINE SALVAGE; UDP; 5(BENZYLOXY)BENZYL)ACYCLOURIDINE; BBAU TRANSFERASE
Ref.: STRUCTURAL BASIS FOR INHIBITION OF ESCHERICHIA COLI PHOSPHORYLASE BY 5-SUBSTITUTED ACYCLOURIDINES. ACTA CRYSTALLOGR.,SECT.D V. 61 863 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
183 A:3300;
B:4300;
C:5300;
D:6300;
E:7300;
F:8300;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
Ki ~ 680 nM
382.41 C21 H22 N2 O5 c1ccc...
K A:1002;
C:1001;
E:1003;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
39.098 K [K+]
PO4 A:4301;
B:3301;
C:6301;
D:5301;
E:8301;
F:7301;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1U1F 2.3 Å EC: 2.4.2.3 STRUCTURE OF E. COLI URIDINE PHOSPHORYLASE COMPLEXED TO 5-(M (BENZYLOXY)BENZYL)ACYCLOURIDINE (BBAU) ESCHERICHIA COLI PYRIMIDINE NUCLEOSIDE PHOSPHORYLASE; URIDINE SALVAGE; UDP; 5(BENZYLOXY)BENZYL)ACYCLOURIDINE; BBAU TRANSFERASE
Ref.: STRUCTURAL BASIS FOR INHIBITION OF ESCHERICHIA COLI PHOSPHORYLASE BY 5-SUBSTITUTED ACYCLOURIDINES. ACTA CRYSTALLOGR.,SECT.D V. 61 863 2005
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 1U1G - BBB C21 H22 N2 O6 c1ccc(cc1)....
2 1RXC - R1P C5 H11 O8 P C([C@@H]1[....
3 1TGY - R1P C5 H11 O8 P C([C@@H]1[....
4 4E1V - URF C4 H3 F N2 O2 C1=C(C(=O)....
5 1U1E - 182 C13 H14 N2 O4 Se c1ccc(cc1)....
6 3KVV - URF C4 H3 F N2 O2 C1=C(C(=O)....
7 1U1D - 181 C13 H14 N2 O4 S c1ccc(cc1)....
8 1U1C Ki ~ 4300 nM BAU C14 H16 N2 O4 c1ccc(cc1)....
9 3FWP - ANU C9 H10 N2 O5 C1=CN2[C@H....
10 1TGV - 5UD C9 H11 F N2 O6 C1=C(C(=O)....
11 1U1F Ki ~ 680 nM 183 C21 H22 N2 O5 c1ccc(cc1)....
70% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1U1G - BBB C21 H22 N2 O6 c1ccc(cc1)....
2 1RXC - R1P C5 H11 O8 P C([C@@H]1[....
3 1TGY - R1P C5 H11 O8 P C([C@@H]1[....
4 4E1V - URF C4 H3 F N2 O2 C1=C(C(=O)....
5 1U1E - 182 C13 H14 N2 O4 Se c1ccc(cc1)....
6 3KVV - URF C4 H3 F N2 O2 C1=C(C(=O)....
7 1U1D - 181 C13 H14 N2 O4 S c1ccc(cc1)....
8 1U1C Ki ~ 4300 nM BAU C14 H16 N2 O4 c1ccc(cc1)....
9 3FWP - ANU C9 H10 N2 O5 C1=CN2[C@H....
10 1TGV - 5UD C9 H11 F N2 O6 C1=C(C(=O)....
11 1U1F Ki ~ 680 nM 183 C21 H22 N2 O5 c1ccc(cc1)....
12 4YJK - URA C4 H4 N2 O2 C1=CNC(=O)....
50% Homology Family (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1U1G - BBB C21 H22 N2 O6 c1ccc(cc1)....
2 1RXC - R1P C5 H11 O8 P C([C@@H]1[....
3 1TGY - R1P C5 H11 O8 P C([C@@H]1[....
4 4E1V - URF C4 H3 F N2 O2 C1=C(C(=O)....
5 1U1E - 182 C13 H14 N2 O4 Se c1ccc(cc1)....
6 3KVV - URF C4 H3 F N2 O2 C1=C(C(=O)....
7 1U1D - 181 C13 H14 N2 O4 S c1ccc(cc1)....
8 1U1C Ki ~ 4300 nM BAU C14 H16 N2 O4 c1ccc(cc1)....
9 3FWP - ANU C9 H10 N2 O5 C1=CN2[C@H....
10 1TGV - 5UD C9 H11 F N2 O6 C1=C(C(=O)....
11 1U1F Ki ~ 680 nM 183 C21 H22 N2 O5 c1ccc(cc1)....
12 4YJK - URA C4 H4 N2 O2 C1=CNC(=O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 183; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 183 1 1
2 BAU 0.657534 0.953125
3 BBB 0.555556 0.969697
4 182 0.413793 0.893939
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1U1F; Ligand: 183; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1u1f.bio1) has 42 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1U1F; Ligand: 183; 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: 1u1f.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1U1F; Ligand: 183; 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: 1u1f.bio1) has 43 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1U1F; Ligand: 183; 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: 1u1f.bio1) has 39 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1U1F; Ligand: 183; 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: 1u1f.bio1) has 43 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1U1F; Ligand: 183; Similar sites found: 48
This union binding pocket(no: 6) in the query (biounit: 1u1f.bio1) has 45 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1VKF CIT 0.02838 0.42104 1.59574
2 3ESS 18N 0.01891 0.43654 1.73913
3 4FK7 P34 0.006163 0.4595 1.74672
4 2J0B UDP 0.03635 0.4218 1.95312
5 1C3X 8IG 0.01054 0.44678 2.34375
6 3FIU AMP 0.04153 0.40888 2.40964
7 5EWK P34 0.01534 0.44313 2.5
8 5OFW 9TW 0.04375 0.41671 2.69058
9 5FPE 3TR 0.0476 0.40679 2.73438
10 5N53 8NB 0.02809 0.42765 3.07692
11 4ZH7 FUC GAL NAG GAL FUC 0.009255 0.44352 3.125
12 5KJW 53C 0.02216 0.42822 3.125
13 2A5F NAD 0.04224 0.40196 3.42857
14 3BP1 GUN 0.01503 0.43313 3.90625
15 3OQJ 3CX 0.03022 0.41627 3.90625
16 1G2O IMH 0.007185 0.43722 4.6875
17 1VMK GUN 0.00355 0.47713 5.05415
18 5G4R LF1 0.03625 0.41204 5.08475
19 1FQK ALF 0.02232 0.43153 5.44218
20 2WPB ZZI 0.03659 0.41939 5.85938
21 3LGS ADE 0.000022 0.54916 6.25
22 3LGS SAH 0.000022 0.54916 6.25
23 1I1E DM2 0.04891 0.41229 6.25
24 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 0.004208 0.47612 6.64062
25 3ITA AIC 0.01663 0.43217 6.64062
26 3A16 PXO 0.02141 0.41403 7.03125
27 2BOS GLA GAL GLC NBU 0.04316 0.41076 7.35294
28 2BOS GLA GAL GLC 0.04578 0.40902 7.35294
29 4QAR ADE 0.00006177 0.54497 7.46269
30 1W6O LAT 0.01942 0.4203 7.46269
31 2P4S DIH 0.004211 0.45701 7.8125
32 5F7J ADE 0.001215 0.46277 8.20312
33 5IFK HPA 0.001557 0.49722 8.97436
34 5ETJ IM5 0.008082 0.4347 10.1562
35 1B8O IMH 0.008158 0.41012 10.5469
36 2REG CHT 0.02567 0.42715 11.3281
37 3DJF BC3 0.003052 0.43427 11.7188
38 2A8Y MTA 0.004001 0.43873 14.0625
39 4WKB TDI 0.00008017 0.51275 16.4062
40 1ZOS MTM 0.00005469 0.54161 36.087
41 3U40 ADN 0.0000001298 0.67961 36.3636
42 5MX4 HPA 0.00002985 0.59892 39.0558
43 1JE1 GMP 0.00002145 0.4922 41.9492
44 1VHW ADN 0.0000002133 0.68737 44.664
45 1NW4 IMH 0.0000006165 0.64558 45.7031
46 3BJE R1P 0.00000000002101 0.91316 46.0938
47 3BJE URA 0.00000001391 0.78957 46.0938
48 1ODJ GMP 0.0000001306 0.67947 47.6596
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