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 (2D)
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 U5P 0.746269 0.984615
6 U 0.746269 0.984615
7 UFM 0.7125 0.941176
8 UPG 0.7125 0.941176
9 GDU 0.7125 0.941176
10 UPU 0.701299 0.940298
11 UDH 0.7 0.864865
12 UPP 0.7 0.941176
13 2KH 0.693333 0.970149
14 URM 0.691358 0.927536
15 660 0.691358 0.927536
16 44P 0.690141 0.955882
17 UFG 0.686747 0.888889
18 U2F 0.686747 0.888889
19 UPF 0.686747 0.888889
20 AWU 0.682927 0.941176
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 UGA 0.651163 0.955224
26 UGB 0.651163 0.955224
27 USQ 0.651163 0.820513
28 UGF 0.643678 0.901408
29 G3N 0.643678 0.914286
30 HF4 0.620253 0.942029
31 CTP 0.620253 0.942029
32 UD2 0.619565 0.927536
33 UD1 0.619565 0.927536
34 UDM 0.615385 0.914286
35 BUP 0.6125 0.928571
36 UP5 0.602041 0.853333
37 DUT 0.6 0.913043
38 URI 0.597015 0.863636
39 HP7 0.589474 0.941176
40 UD7 0.589474 0.927536
41 Y6W 0.586207 0.888889
42 MJZ 0.583333 0.914286
43 UD4 0.57732 0.914286
44 F5G 0.57732 0.927536
45 12V 0.57732 0.901408
46 HWU 0.57732 0.901408
47 F5P 0.57732 0.914286
48 UDP GAL 0.573034 0.913043
49 IUG 0.565657 0.810127
50 EPZ 0.558824 0.914286
51 UDZ 0.554455 0.853333
52 EPU 0.553398 0.901408
53 EEB 0.553398 0.901408
54 CJB 0.549296 0.820895
55 CDP 0.54321 0.942029
56 4TC 0.528846 0.831169
57 U3P 0.526316 0.939394
58 UA3 0.526316 0.939394
59 CSV 0.515464 0.851351
60 CSQ 0.515464 0.851351
61 UMA 0.513514 0.914286
62 U4S 0.512821 0.753425
63 DUD 0.512195 0.913043
64 5GW 0.505618 0.942029
65 U2S 0.5 0.767123
66 U3S 0.5 0.753425
67 FZK 0.494382 0.777778
68 H6Y 0.48913 0.851351
69 U21 0.487179 0.810127
70 U2P 0.487179 0.954545
71 U20 0.487179 0.810127
72 U22 0.487179 0.790123
73 4GW 0.484211 0.915493
74 8GT 0.483516 0.855263
75 U1S 0.483146 0.75
76 2QR 0.478992 0.822785
77 PUP 0.473684 0.913043
78 C5G 0.46875 0.888889
79 DKX 0.467532 0.746479
80 0RC 0.466667 0.864865
81 LSU 0.457447 0.738095
82 5FU 0.45679 0.914286
83 4RA 0.452381 0.855263
84 C2G 0.451613 0.901408
85 7XL 0.450549 0.888889
86 UAG 0.448819 0.864865
87 MGT 0.447917 0.780488
88 UD0 0.445312 0.844156
89 2TM 0.444444 0.902778
90 UMF 0.444444 0.857143
91 YSU 0.44 0.746988
92 2TU 0.434211 0.774648
93 CAR 0.433735 0.927536
94 C5P 0.433735 0.927536
95 C 0.433735 0.927536
96 UMP 0.433735 0.898551
97 DU 0.433735 0.898551
98 2GW 0.432692 0.901408
99 G8D 0.430108 0.855263
100 CDM 0.428571 0.842105
101 TTP 0.428571 0.875
102 5BU 0.428571 0.914286
103 UTP U U U 0.427083 0.895522
104 8OD 0.425532 0.851351
105 N3E 0.425287 0.733333
106 UC5 0.425287 0.9
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 Ligands (3D)
Ligand no: 1; Ligand: UTP; Similar ligands found: 39
No: Ligand Similarity coefficient
1 DCP MG 0.9518
2 DCT 0.9455
3 ANP 0.9434
4 ATP 0.9337
5 BEF ADP 0.9318
6 DTP 0.9313
7 ACP 0.9261
8 AGS 0.9231
9 GTP 0.9210
10 GNP 0.9203
11 DUT MG 0.9178
12 3AT 0.9158
13 GSP 0.9143
14 F6G 0.9104
15 APC 0.9039
16 GDP BEF 0.9026
17 GCP 0.9022
18 BEF GDP 0.9003
19 ADP ALF 0.8993
20 DBG 0.8957
21 GDP ALF 0.8949
22 GH3 0.8948
23 9GM 0.8937
24 ALF GDP 0.8931
25 GDP AF3 0.8890
26 HQ5 0.8790
27 DGT 0.8773
28 HEJ 0.8768
29 TAT 0.8726
30 CDP MG 0.8720
31 L3U 0.8714
32 TYD 0.8698
33 ATF 0.8669
34 0KX 0.8668
35 ADP BEF 0.8633
36 ADP 0.8603
37 YYY 0.8596
38 JSQ 0.8556
39 ADP AF3 0.8554
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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