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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 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)....
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 with APoc: 82
This union binding pocket(no: 1) in the query (biounit: 1u1f.bio1) has 42 residues
No: Leader PDB Ligand Sequence Similarity
1 4RJD TFP None
2 4FXQ G9L 1.5625
3 1VKF CIT 1.59574
4 4FK7 P34 1.74672
5 2J0B UDP 1.95312
6 5YSI NCA 1.97368
7 4XQM MAN 2.12766
8 1C3X 8IG 2.34375
9 3FIU AMP 2.40964
10 5EWK P34 2.5
11 5OFW 9TW 2.69058
12 1A5Z FBP 2.73438
13 2FB3 MET 2.73438
14 2FB3 5AD 2.73438
15 5FPE 3TR 2.73438
16 5N53 8NB 3.07692
17 4ZH7 FUC GAL NAG GAL FUC 3.125
18 5WXU FLC 3.125
19 5N0F 7K2 3.125
20 5X30 HCS 3.125
21 4JP3 CIT 3.34728
22 4Y4V DAL 3.51562
23 2RDE C2E 3.58566
24 6EK3 OUL 3.61991
25 6HT0 GQ8 3.87097
26 3BP1 GUN 3.90625
27 1RZM E4P 3.90625
28 3OQJ 3CX 3.90625
29 4WOE 3S5 4.29688
30 1G2O IMH 4.6875
31 4CFS HQD 4.6875
32 1VMK GUN 5.05415
33 3HQ9 OXL 5.07812
34 6ACS CIT 5.07812
35 5A6B OAN 5.07812
36 2BS3 CIT 5.07812
37 2WPB ZZI 5.85938
38 5KTI TRE 6X6 6.04027
39 3LGS ADE 6.25
40 3LGS SAH 6.25
41 1I1E DM2 6.25
42 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 6.64062
43 3ITA AIC 6.64062
44 1RJW ETF 6.64062
45 1K27 MTM 7.03125
46 5ZIC BMA Z4Y NAG 7.03125
47 2BOS GLA GAL GLC NBU 7.35294
48 2BOS GLA GAL GLC 7.35294
49 4QAR ADE 7.46269
50 2P4S DIH 7.8125
51 5F7J ADE 8.20312
52 5TBS ADE 8.20312
53 5IFK HPA 8.97436
54 3URB DPF 9.375
55 3UEC ALA ARG TPO LYS 9.58904
56 2A0W DIH 10.1562
57 5ETJ IM5 10.1562
58 5W75 SUC 10.1562
59 5YZC NAG 10.6383
60 3DJF BC3 11.7188
61 2A8Y MTA 14.0625
62 4WKB TDI 16.4062
63 4WKC BIG 22.0408
64 6AYR BIG 26.4706
65 4BMX ADE 27.0916
66 4FFS BIG 28.8703
67 3KVY URA 33.9844
68 3KVY R2B 33.9844
69 3BL6 FMC 35.2174
70 1ZOS MTM 36.087
71 3U40 ADN 36.3636
72 6F4W FMC 39.0558
73 4DA6 GA2 39.9209
74 1JE1 GMP 41.9492
75 1VHW ADN 44.664
76 2AC7 ADN 44.6809
77 1NW4 IMH 45.7031
78 3BJE R1P 46.0938
79 3BJE URA 46.0938
80 1Z34 2FD 47.234
81 1ODJ GMP 47.6596
82 1A69 FMB 48.3193
Pocket No.: 2; Query (leader) PDB : 1U1F; Ligand: 183; Similar sites found with APoc: 34
This union binding pocket(no: 2) in the query (biounit: 1u1f.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 3DGY 2GP None
2 2DE4 BPS 2.34375
3 1SL6 GAL NDG FUC 2.71739
4 1IGW PYR 2.73438
5 5HWV MBN 3.07692
6 5KJW 53C 3.125
7 6APL C5P 3.125
8 3ZO7 K6H 3.19149
9 5E13 5J9 3.72671
10 1EX7 5GP 3.76344
11 5LY1 PPI 3.90625
12 4LH7 NMN 3.90625
13 4GLJ RHB 4.29688
14 2DKD NG1 4.6875
15 4WGF HX2 4.87805
16 5A69 OGN 5.07812
17 1SW1 PBE 5.07812
18 4OKE AMP 5.35714
19 5U5G 7VD 5.46875
20 1Y2F WAI 5.7554
21 4BWL MN9 5.85938
22 5OLK DTP 6.25
23 2IZ1 ATR 6.64062
24 5J5Z FAD 6.64062
25 3A16 PXO 7.03125
26 1FQJ ALF 7.14286
27 2XZ9 PYR 7.42188
28 5UQD AKG 8.20312
29 5ZJ5 NAI 9.87654
30 1GYY FHC 10.5263
31 1B8O IMH 10.5469
32 3EMZ HXH 10.5469
33 5C2N NAG 14.5833
34 3ZIA ADP 30.1587
Pocket No.: 3; Query (leader) PDB : 1U1F; Ligand: 183; Similar sites found with APoc: 4
This union binding pocket(no: 3) in the query (biounit: 1u1f.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
1 4CCW VKC 1.17188
2 1FQK ALF 5.44218
3 5LNW RP5 7.42188
4 5MRH Q9Z 14.8438
Pocket No.: 4; Query (leader) PDB : 1U1F; Ligand: 183; Similar sites found with APoc: 5
This union binding pocket(no: 4) in the query (biounit: 1u1f.bio1) has 39 residues
No: Leader PDB Ligand Sequence Similarity
1 1TL2 NDG 2.54237
2 3AIH BMA MAN MAN 4.03226
3 4WBD CIT 5.07812
4 4Y24 TD2 6.49351
5 3KIF GDL 8.49057
Pocket No.: 5; Query (leader) PDB : 1U1F; Ligand: 183; Similar sites found with APoc: 5
This union binding pocket(no: 5) in the query (biounit: 1u1f.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
1 3ESS 18N 1.73913
2 5MDH MAK 3.90625
3 4WOE ADP 4.29688
4 2EPN NGT 8.20312
5 4F4S EFO 10.5263
Pocket No.: 6; Query (leader) PDB : 1U1F; Ligand: 183; Similar sites found with APoc: 6
This union binding pocket(no: 6) in the query (biounit: 1u1f.bio1) has 45 residues
No: Leader PDB Ligand Sequence Similarity
1 2A5F NAD 3.42857
2 3NY4 SMX 3.51562
3 4DDY DN6 4.6875
4 1W6O LAT 7.46269
5 3OYW TDG 10.4478
6 2REG CHT 11.3281
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