Receptor
PDB id Resolution Class Description Source Keywords
1LPC 1.7 Å EC: 3.2.2.22 HIGH RESOLUTION STRUCTURE OF RECOMBINANT DIANTHIN ANTIVIRAL PROTEIN-POTENT ANTI-HIV AGENT (COMPLEX WITH CYCLIC AMP) DIANTHUS CARYOPHYLLUS DIANTHIN ANTIVIRAL PROTEIN RIBOSOME INACTIVATING PROTEIN ANTI-HIV AGENT HIV-1 INTEGRASE INHIBITOR POLYNUCLEOTIDE:ADENOSINE GLYCOSIDASE
Ref.: HIGH RESOLUTION X-RAY STRUCTURE AND POTENT ANTI-HIV ACTIVITY OF RECOMBINANT DIANTHIN ANTIVIRAL PROTEIN. ARZNEIMITTELFORSCHUNG V. 54 692 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CMP A:901;
Valid;
none;
submit data
329.206 C10 H12 N5 O6 P c1nc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1LPD 1.7 Å EC: 3.2.2.22 HIGH RESOLUTION STRUCTURE OF RECOMBINANT DIANTHIN ANTIVIRAL PROTEIN-POTENT ANTI-HIV AGENT (COMPLEX WITH ADENINE) DIANTHUS CARYOPHYLLUS DIANTHIN ANTIVIRAL PROTEIN RIBOSOME INACTIVATING PROTEIN ANTI-HIV AGENT HIV-1 INTEGRASE INHIBITOR POLYNUCLEOTIDE:ADENOSINE GLYCOSIDASE
Ref.: HIGH RESOLUTION X-RAY STRUCTURE AND POTENT ANTI-HIV ACTIVITY OF RECOMBINANT DIANTHIN ANTIVIRAL PROTEIN. ARZNEIMITTELFORSCHUNG V. 54 692 2004
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 1LPD - ADE C5 H5 N5 c1[nH]c2c(....
2 1LPC - CMP C10 H12 N5 O6 P c1nc(c2c(n....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 1LPD - ADE C5 H5 N5 c1[nH]c2c(....
2 1LPC - CMP C10 H12 N5 O6 P c1nc(c2c(n....
50% Homology Family (51)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5DDZ - ASP ASP ASP MET GLY PHE GLY LEU PHE ASP n/a n/a
2 4MX5 ic50 = 28 uM 5MX C17 H17 N7 O4 c1ccc(cc1)....
3 4HV7 ic50 = 300 uM 19J C11 H11 N7 O5 c1c(nc2c(n....
4 3PX8 ic50 = 230 uM JP2 C7 H5 N5 O3 c1c(nc2c(n....
5 5GU4 Kd = 3.4 uM ASP ASP MET GLY PHE GLY LEU PHE ASP n/a n/a
6 1BR6 Ki = 0.6 mM PT1 C14 H12 N6 O3 c1cc(ccc1C....
7 4ESI ic50 = 70 uM 0RB C10 H9 N9 O2 c1c([nH]nn....
8 4HV3 ic50 = 115 uM 19L C21 H20 N8 O6 c1ccc2c(c1....
9 1BR5 Ki > 2 mM NEO C9 H11 N5 O4 c1c(nc2c(n....
10 3EJ5 ic50 = 0.27 mM EJ5 C14 H15 N3 O4 c1cc(ccc1C....
11 4MX1 ic50 = 209 uM 1MX C16 H16 N8 O3 c1ccc(cc1)....
12 3PX9 ic50 = 380 uM JP3 C12 H10 N6 O3 c1cc(oc1)C....
13 4HUO ic50 = 20 uM RS8 C18 H17 N7 O5 c1ccc(cc1)....
14 2P8N Kd = 0.7 mM ADE C5 H5 N5 c1[nH]c2c(....
15 1J1M - GLC GLC n/a n/a
16 4Q2V - 0XE C21 H18 O11 c1ccc(cc1)....
17 4HUP ic50 = 15 uM 19M C27 H26 N8 O6 c1ccc(cc1)....
18 1IFS - ADE C5 H5 N5 c1[nH]c2c(....
19 1IFU - FMC C10 H13 N5 O4 c1nc2c(c(n....
20 3HIO - C2X C51 H72 N21 O29 P5 CO[C@@H]1[....
21 2PJO Kd = 900 mM NMU C2 H6 N2 O CNC(=O)N
22 2R3D Kd = 1.4 M ACM C2 H5 N O CC(=O)N
23 3KU0 - ADE C5 H5 N5 c1[nH]c2c(....
24 2QET - ADE C5 H5 N5 c1[nH]c2c(....
25 1LPC - CMP C10 H12 N5 O6 P c1nc(c2c(n....
26 1GIU - ADE C5 H5 N5 c1[nH]c2c(....
27 1MRK - FMC C10 H13 N5 O4 c1nc2c(c(n....
28 1QD2 - ADE C5 H5 N5 c1[nH]c2c(....
29 1TCS - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
30 1MRJ - ADN C10 H13 N5 O4 c1nc(c2c(n....
31 1NLI Kd = 260 uM ADE C5 H5 N5 c1[nH]c2c(....
32 1GIS - DA C10 H14 N5 O6 P c1nc(c2c(n....
33 1AHB - FMP C10 H14 N5 O7 P c1nc2c(c(n....
34 1AHA - ADE C5 H5 N5 c1[nH]c2c(....
35 3N1N - GUN C5 H5 N5 O c1[nH]c2c(....
36 3V2K - ADE C5 H5 N5 c1[nH]c2c(....
37 3RL9 - ADE C5 H5 N5 c1[nH]c2c(....
38 3SJ6 - RIP C5 H10 O5 C1[C@H]([C....
39 1MRH - FMC C10 H13 N5 O4 c1nc2c(c(n....
40 3U6Z - ADE C5 H5 N5 c1[nH]c2c(....
41 1MRG - ADN C10 H13 N5 O4 c1nc(c2c(n....
42 1J1S - FMP C10 H14 N5 O7 P c1nc2c(c(n....
43 1D6A - GUN C5 H5 N5 O c1[nH]c2c(....
44 1QCJ - APT C14 H13 N6 O3 c1cc(ccc1C....
45 1QCI - ADE C5 H5 N5 c1[nH]c2c(....
46 3LE7 - ADE C5 H5 N5 c1[nH]c2c(....
47 5Z3J - NCA C6 H6 N2 O c1cc(cnc1)....
48 5Z3I - ADE C5 H5 N5 c1[nH]c2c(....
49 3HIW Ki = 3.9 nM C2X C51 H72 N21 O29 P5 CO[C@@H]1[....
50 3HIV Ki = 7.5 nM TXN C37 H52 N15 O20 P3 CO[C@@H]1[....
51 3HIT Ki = 6.4 nM DYN C30 H47 N10 O17 P3 CO[C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CMP; Similar ligands found: 101
No: Ligand ECFP6 Tc MDL keys Tc
1 2BA 1 0.984848
2 CMP 1 1
3 SP1 0.757143 0.928571
4 RP1 0.757143 0.928571
5 1YD 0.727273 0.902778
6 4BW 0.727273 0.902778
7 1SY 0.653061 0.902778
8 1OR 0.635294 0.807692
9 4UR 0.626263 0.902778
10 7CH 0.580247 0.984615
11 6SX 0.573171 0.953846
12 6SZ 0.559524 0.984848
13 N6R 0.535354 0.914286
14 N6S 0.535354 0.914286
15 PCG 0.534091 0.888889
16 C2E 0.534091 0.902778
17 35G 0.534091 0.888889
18 1YC 0.53 0.875
19 Y3J 0.506667 0.753623
20 5CD 0.5 0.811594
21 ADN 0.5 0.826087
22 ACK 0.5 0.897059
23 XYA 0.5 0.826087
24 RAB 0.5 0.826087
25 6SW 0.494382 0.9
26 5AD 0.493151 0.776119
27 5N5 0.486842 0.8
28 75G 0.483146 0.890411
29 A4D 0.480519 0.8
30 M2T 0.475 0.736842
31 MTA 0.469136 0.777778
32 CC5 0.466667 0.850746
33 EP4 0.4625 0.756757
34 DTA 0.45679 0.816901
35 QQX 0.452381 0.835616
36 LMS 0.447059 0.7875
37 QQY 0.447059 0.847222
38 AMP 0.447059 0.927536
39 A 0.447059 0.927536
40 3DH 0.440476 0.777778
41 N5O 0.436782 0.743243
42 3AM 0.435294 0.913043
43 KT2 0.434783 0.902778
44 ABM 0.431818 0.901408
45 45A 0.431818 0.901408
46 J7C 0.431818 0.75
47 A2D 0.431818 0.928571
48 ZAS 0.430233 0.77027
49 7D7 0.428571 0.771429
50 S4M 0.426966 0.666667
51 6RE 0.425287 0.74026
52 SRA 0.425287 0.876712
53 3AD 0.425 0.838235
54 2AM 0.423529 0.9
55 A12 0.422222 0.864865
56 BA3 0.422222 0.928571
57 MAO 0.422222 0.740741
58 AP2 0.422222 0.864865
59 DSH 0.420455 0.727273
60 A3G 0.420455 0.780822
61 AOC 0.420455 0.802817
62 NEC 0.420455 0.726027
63 OZV 0.42 0.901408
64 SFG 0.419355 0.753425
65 6JR 0.419048 0.927536
66 AP5 0.417582 0.928571
67 B4P 0.417582 0.928571
68 5AS 0.417582 0.741176
69 ADP 0.417582 0.901408
70 A3N 0.41573 0.767123
71 APC 0.414894 0.864865
72 AT4 0.413043 0.864865
73 AN2 0.413043 0.888889
74 ADP MG 0.413043 0.9
75 SON 0.413043 0.864865
76 EEM 0.412371 0.691358
77 LQJ 0.411215 0.928571
78 GJV 0.411111 0.730769
79 N5A 0.411111 0.716216
80 GGZ 0.41 0.78481
81 OVE 0.409091 0.863014
82 ADX 0.408602 0.810127
83 CA0 0.408602 0.876712
84 AU1 0.408602 0.876712
85 M33 0.408602 0.888889
86 A3P 0.406593 0.927536
87 HEJ 0.404255 0.901408
88 50T 0.404255 0.888889
89 ACP 0.404255 0.876712
90 KG4 0.404255 0.876712
91 ATP 0.404255 0.901408
92 5X8 0.404255 0.767123
93 ADP VO4 0.40404 0.888889
94 VO4 ADP 0.40404 0.888889
95 SAM 0.402062 0.691358
96 0UM 0.401961 0.7
97 PRX 0.4 0.876712
98 APR 0.4 0.901408
99 AQP 0.4 0.901408
100 5FA 0.4 0.901408
101 AR6 0.4 0.901408
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1LPD; Ligand: ADE; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 1lpd.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 5Z3I ADE 39.7638
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