-->
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: 118
No: Ligand ECFP6 Tc MDL keys Tc
1 UTP 1 1
2 UDP 0.892308 1
3 UNP 0.767123 0.970149
4 U 0.746269 0.984615
5 U5P 0.746269 0.984615
6 GUD 0.7125 0.941176
7 GDU 0.7125 0.941176
8 UPG 0.7125 0.941176
9 UFM 0.7125 0.941176
10 UPU 0.701299 0.940298
11 UPP 0.7 0.941176
12 UDH 0.7 0.864865
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 UAD 0.666667 0.941176
21 UDX 0.666667 0.941176
22 UDP UDP 0.662162 0.939394
23 3UC 0.655172 0.888889
24 UGA 0.651163 0.955224
25 UGB 0.651163 0.955224
26 USQ 0.651163 0.820513
27 G3N 0.643678 0.914286
28 CTP 0.620253 0.942029
29 HF4 0.620253 0.942029
30 UD1 0.619565 0.927536
31 UD2 0.619565 0.927536
32 UDM 0.615385 0.914286
33 UP5 0.602041 0.853333
34 DUT 0.6 0.913043
35 URI 0.597015 0.863636
36 HP7 0.589474 0.941176
37 UD7 0.589474 0.927536
38 Y6W 0.586207 0.888889
39 MJZ 0.583333 0.914286
40 F5P 0.57732 0.914286
41 F5G 0.57732 0.927536
42 HWU 0.57732 0.901408
43 UD4 0.57732 0.914286
44 12V 0.57732 0.901408
45 IUG 0.565657 0.810127
46 EPZ 0.558824 0.914286
47 UDZ 0.554455 0.853333
48 EPU 0.553398 0.901408
49 EEB 0.553398 0.901408
50 CJB 0.549296 0.820895
51 CDP 0.54321 0.942029
52 4TC 0.528846 0.831169
53 U U 0.527473 0.955224
54 UA3 0.526316 0.939394
55 U3P 0.526316 0.939394
56 CSV 0.515464 0.851351
57 CSQ 0.515464 0.851351
58 UMA 0.513514 0.914286
59 U4S 0.512821 0.753425
60 DUD 0.512195 0.913043
61 5GW 0.505618 0.942029
62 U3S 0.5 0.753425
63 U2S 0.5 0.767123
64 H6Y 0.48913 0.851351
65 U20 0.487179 0.810127
66 U2P 0.487179 0.954545
67 U22 0.487179 0.790123
68 U21 0.487179 0.810127
69 4GW 0.484211 0.915493
70 8GT 0.483516 0.855263
71 U1S 0.483146 0.75
72 2QR 0.478992 0.822785
73 PUP 0.473684 0.913043
74 C5G 0.46875 0.888889
75 DKX 0.467532 0.746479
76 5FU 0.45679 0.914286
77 A U 0.454545 0.805195
78 4RA 0.452381 0.855263
79 C2G 0.451613 0.901408
80 7XL 0.450549 0.888889
81 UAG 0.448819 0.864865
82 MGT 0.447917 0.780488
83 G U 0.446429 0.7875
84 UD0 0.445312 0.844156
85 UMF 0.444444 0.857143
86 2TU 0.434211 0.774648
87 C 0.433735 0.927536
88 DU 0.433735 0.898551
89 C5P 0.433735 0.927536
90 UMP 0.433735 0.898551
91 CAR 0.433735 0.927536
92 2GW 0.432692 0.901408
93 U U U U 0.431579 0.940298
94 G8D 0.430108 0.855263
95 5BU 0.428571 0.914286
96 CDM 0.428571 0.842105
97 TTP 0.428571 0.875
98 UTP U U U 0.427083 0.895522
99 8OD 0.425532 0.851351
100 N3E 0.425287 0.733333
101 UC5 0.425287 0.9
102 91P 0.424779 0.802469
103 UUA 0.421053 0.772727
104 CXY 0.42 0.888889
105 PRT 0.419048 0.813333
106 CDC 0.418367 0.777778
107 1GW 0.418182 0.864865
108 DUP 0.417582 0.887324
109 CNU 0.413793 0.927536
110 DCP 0.413043 0.849315
111 UML 0.410072 0.810127
112 UPA 0.40708 0.842105
113 16B 0.406977 0.888889
114 D3T 0.406593 0.875
115 S5P 0.404762 0.915493
116 BMP 0.404762 0.970149
117 GTF 0.404255 0.849315
118 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: 73
This union binding pocket(no: 1) in the query (biounit: 2bnf.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 6FHQ DE5 None
2 3CTR MGP None
3 3KIF GDL None
4 2ZL4 ALA ALA ALA ALA None
5 5LOL GSH 1.39535
6 4D06 NAR 1.65975
7 2QB8 ATP 2.07469
8 3QUR FM4 2.07469
9 3QUR ADP 2.07469
10 4GK9 MAN BMA MAN MAN MAN 2.07469
11 1TE2 PGA 2.21239
12 4M26 AKG 2.48963
13 2ATJ BHO 2.48963
14 2ZX2 RAM 2.5641
15 5IXB LGA 2.77778
16 3K7S R52 2.7933
17 2D1S SLU 2.90456
18 6F5W KG1 2.90456
19 1TL2 NDG 2.9661
20 4WOP CTP 3.11111
21 3VOZ 04A 3.3195
22 6FLZ MMA 3.47222
23 4LFL TG6 3.48837
24 1N7G NDP 3.73444
25 4JLS 3ZE 3.94737
26 4BQS ADP 3.97727
27 5NGZ 2BG 4.06091
28 2BES RES 4.06977
29 1JS8 MAN MAN BMA 4.14938
30 5C2N NAG 4.16667
31 5N6N SUC 4.16667
32 3LN9 FLC 4.31655
33 2OG2 MLI 4.56432
34 3B9Q MLI 4.56432
35 5KIQ SIA GAL NAG FUC 4.56853
36 3KCC CMP 4.97925
37 4JF5 FLC 4.97925
38 1YBH P22 4.97925
39 2DT9 THR 4.97925
40 3KIH GDL 5.15464
41 4YDD MGD 5.39419
42 4YDD MD1 5.39419
43 3F5A SIA GAL NAG 5.39419
44 5GVR LMR 5.55556
45 6MDE MEV 5.80913
46 5YSI NCA 5.92105
47 1GRN AF3 6.28272
48 1G4U AF3 6.52174
49 4XFR CIT 6.639
50 3BK2 U5P 6.639
51 3MCT 3MC 7.05394
52 3O5N BR0 7.14286
53 2CJU PHX 7.43802
54 3LL5 IP8 7.46888
55 3LL5 ADP 7.46888
56 3LL5 IPE 7.46888
57 3W68 PBU 7.46888
58 1GPM CIT 7.46888
59 3LL5 ATP 7.46888
60 2J5V RGP 8.29876
61 5F1V 3VN 8.71369
62 4FE2 AIR 9.41177
63 1GG6 APL 10.3093
64 5TCI MLI 10.5072
65 5YRJ BGC GLC 11.9718
66 2VHW NAI 13.278
67 5YRF GLC GLC 13.3803
68 5IOK ACE GLN THR ALA ARG KCR SER THR 13.3803
69 3AB4 THR 15.3527
70 5KOD AMP 16.5975
71 2NLQ GLY 16.6667
72 3K56 IS3 19.917
73 2J4K U5P 43.8053
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: 33
This union binding pocket(no: 4) in the query (biounit: 2bnf.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 1U29 I3P 1.55039
2 2HW1 FRU 1.65975
3 3P7I P7I 1.65975
4 3L6R MLI 2.07469
5 4BGB ADP 2.48963
6 2PS1 ORO 2.65487
7 4IF4 BEF 2.88462
8 1LVW TYD 2.90456
9 2XZ9 PYR 2.90456
10 5H4S RAM 2.90456
11 2CXG GLC GLC 3.3195
12 2PNZ 5GP 3.61011
13 1O5O U5P 3.61991
14 5HTX ADP 3.73444
15 4JZ8 CIT 4.14938
16 1FQK ALF 4.14938
17 4U8P UDP 4.14938
18 2VVT DGL 4.56432
19 1H5S TMP 4.97925
20 1H5R THM 4.97925
21 3AJ4 SEP 5.35714
22 1KGZ PRP 5.39419
23 4Z4P SAH 6.62651
24 4MO4 ACP 6.639
25 3HP8 SUC 7.27273
26 4IP7 FBP 7.46888
27 1YP4 ADP 9.12863
28 4FE2 ADP 9.41177
29 1W3T 3GR 9.95851
30 2J0W ASP 11.2033
31 5YZC NAG 12.0332
32 1HE1 AF3 14.0741
33 4NDO ATP 19.5021
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
APoc FAQ
Feedback