Receptor
PDB id Resolution Class Description Source Keywords
2BNF 2.45 Å EC: 2.7.4.4 THE STRUCTURE OF E. COLI UMP KINASE IN COMPLEX WITH UTP ESCHERICHIA COLI TRANSFERASE NUCLEOSIDE MONOPHOSPHATE KINASE PYRIMIDINE BIOSYNTHESIS
Ref.: STRUCTURE OF ESCHERICHIA COLI UMP KINASE DIFFERS FROM THAT OF OTHER NUCLEOSIDE MONOPHOSPHATE KINASES AND SHEDS NEW LIGHT ON ENZYME REGULATION. J.BIOL.CHEM. V. 280 25533 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:1243;
A:1244;
A:1245;
A:1246;
A:1247;
B:1243;
B:1244;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
UTP A:1242;
B:1242;
Valid;
Valid;
none;
none;
ic50 = 65 uM
484.141 C9 H15 N2 O15 P3 C1=CN...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2BNF 2.45 Å EC: 2.7.4.4 THE STRUCTURE OF E. COLI UMP KINASE IN COMPLEX WITH UTP ESCHERICHIA COLI TRANSFERASE NUCLEOSIDE MONOPHOSPHATE KINASE PYRIMIDINE BIOSYNTHESIS
Ref.: STRUCTURE OF ESCHERICHIA COLI UMP KINASE DIFFERS FROM THAT OF OTHER NUCLEOSIDE MONOPHOSPHATE KINASES AND SHEDS NEW LIGHT ON ENZYME REGULATION. J.BIOL.CHEM. V. 280 25533 2005
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2BNF ic50 = 65 uM UTP C9 H15 N2 O15 P3 C1=CN(C(=O....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2BNF ic50 = 65 uM UTP C9 H15 N2 O15 P3 C1=CN(C(=O....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2BNF ic50 = 65 uM UTP C9 H15 N2 O15 P3 C1=CN(C(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: UTP; Similar ligands found: 123
No: Ligand ECFP6 Tc MDL keys Tc
1 UTP 1 1
2 U5F 0.984375 1
3 UDP 0.892308 1
4 UNP 0.767123 0.970149
5 U 0.746269 0.984615
6 U5P 0.746269 0.984615
7 GDU 0.7125 0.941176
8 UFM 0.7125 0.941176
9 UPG 0.7125 0.941176
10 GUD 0.7125 0.941176
11 UPU 0.701299 0.940298
12 UDH 0.7 0.864865
13 UPP 0.7 0.941176
14 2KH 0.693333 0.970149
15 660 0.691358 0.927536
16 URM 0.691358 0.927536
17 44P 0.690141 0.955882
18 UFG 0.686747 0.888889
19 UPF 0.686747 0.888889
20 U2F 0.686747 0.888889
21 UAD 0.666667 0.941176
22 UDX 0.666667 0.941176
23 UDP UDP 0.662162 0.939394
24 3UC 0.655172 0.888889
25 USQ 0.651163 0.820513
26 UGB 0.651163 0.955224
27 UGA 0.651163 0.955224
28 G3N 0.643678 0.914286
29 HF4 0.620253 0.942029
30 CTP 0.620253 0.942029
31 UD1 0.619565 0.927536
32 UD2 0.619565 0.927536
33 UDM 0.615385 0.914286
34 UP5 0.602041 0.853333
35 DUT 0.6 0.913043
36 URI 0.597015 0.863636
37 UD7 0.589474 0.927536
38 HP7 0.589474 0.941176
39 Y6W 0.586207 0.888889
40 MJZ 0.583333 0.914286
41 UD4 0.57732 0.914286
42 12V 0.57732 0.901408
43 F5G 0.57732 0.927536
44 HWU 0.57732 0.901408
45 F5P 0.57732 0.914286
46 IUG 0.565657 0.810127
47 EPZ 0.558824 0.914286
48 UDZ 0.554455 0.853333
49 EPU 0.553398 0.901408
50 EEB 0.553398 0.901408
51 CJB 0.549296 0.820895
52 CDP 0.54321 0.942029
53 4TC 0.528846 0.831169
54 U U 0.527473 0.955224
55 UA3 0.526316 0.939394
56 U3P 0.526316 0.939394
57 CSV 0.515464 0.851351
58 CSQ 0.515464 0.851351
59 UMA 0.513514 0.914286
60 U4S 0.512821 0.753425
61 DUD 0.512195 0.913043
62 5GW 0.505618 0.942029
63 U2S 0.5 0.767123
64 U3S 0.5 0.753425
65 H6Y 0.48913 0.851351
66 U22 0.487179 0.790123
67 U20 0.487179 0.810127
68 U21 0.487179 0.810127
69 U2P 0.487179 0.954545
70 4GW 0.484211 0.915493
71 8GT 0.483516 0.855263
72 U1S 0.483146 0.75
73 2QR 0.478992 0.822785
74 PUP 0.473684 0.913043
75 C5G 0.46875 0.888889
76 DKX 0.467532 0.746479
77 0RC 0.466667 0.864865
78 LSU 0.457447 0.738095
79 5FU 0.45679 0.914286
80 A U 0.454545 0.805195
81 4RA 0.452381 0.855263
82 C2G 0.451613 0.901408
83 7XL 0.450549 0.888889
84 UAG 0.448819 0.864865
85 MGT 0.447917 0.780488
86 G U 0.446429 0.7875
87 UD0 0.445312 0.844156
88 2TM 0.444444 0.902778
89 UMF 0.444444 0.857143
90 YSU 0.44 0.746988
91 2TU 0.434211 0.774648
92 CAR 0.433735 0.927536
93 DU 0.433735 0.898551
94 C5P 0.433735 0.927536
95 UMP 0.433735 0.898551
96 C 0.433735 0.927536
97 2GW 0.432692 0.901408
98 U U U U 0.431579 0.940298
99 G8D 0.430108 0.855263
100 5BU 0.428571 0.914286
101 CDM 0.428571 0.842105
102 TTP 0.428571 0.875
103 UTP U U U 0.427083 0.895522
104 8OD 0.425532 0.851351
105 UC5 0.425287 0.9
106 N3E 0.425287 0.733333
107 91P 0.424779 0.802469
108 UUA 0.421053 0.772727
109 CXY 0.42 0.888889
110 PRT 0.419048 0.813333
111 CDC 0.418367 0.777778
112 1GW 0.418182 0.864865
113 DUP 0.417582 0.887324
114 CNU 0.413793 0.927536
115 DCP 0.413043 0.849315
116 UML 0.410072 0.810127
117 UPA 0.40708 0.842105
118 16B 0.406977 0.888889
119 D3T 0.406593 0.875
120 S5P 0.404762 0.915493
121 BMP 0.404762 0.970149
122 GTF 0.404255 0.849315
123 U2G 0.4 0.822785
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2BNF; Ligand: UTP; 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: 2bnf.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2BNF; Ligand: UTP; 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: 2bnf.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2BNF; Ligand: UTP; 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: 2bnf.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2BNF; Ligand: UTP; 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: 2bnf.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2BNF; Ligand: UTP; 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: 2bnf.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2BNF; Ligand: UTP; 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: 2bnf.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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