Receptor
PDB id Resolution Class Description Source Keywords
4KXN 1.9 Å EC: 3.2.2.- CRYSTAL STRUCTURE OF DNPH1 (RCL) WITH KINETINE RIBOSIDE MONO RATTUS NORVEGICUS DEOXYRIBONUCLEOSIDE 5-prime -MONOPHOSPHATE N-GLYCOSIDASE HYDROLAS
Ref.: N (6)-SUBSTITUTED AMPS INHIBIT MAMMALIAN DEOXYNUCLE N-HYDROLASE DNPH1. PLOS ONE V. 8 80755 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
6K6 B:201;
D:201;
A:201;
C:201;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 0.8 uM
427.306 C15 H18 N5 O8 P c1cc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4KXL 1.69 Å EC: 3.2.2.- CRYSTAL STRUCTURE OF DNPH1 (RCL) WITH 6-CYCLOPENTYL-AMP RATTUS NORVEGICUS DEOXYRIBONUCLEOSIDE 5-prime -MONOPHOSPHATE N-GLYCOSIDASE HYDROLAS
Ref.: N (6)-SUBSTITUTED AMPS INHIBIT MAMMALIAN DEOXYNUCLE N-HYDROLASE DNPH1. PLOS ONE V. 8 80755 2013
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 4P5D Ki = 1.5 uM N6P C20 H19 N4 O7 P c1ccc2cc(c....
2 4KXM Kd = 2.6 uM 6IA C15 H24 N5 O7 P CC(C)CCNc1....
3 4KXL Kd = 0.6 uM 6C6 C15 H22 N5 O7 P c1nc(c2c(n....
4 4KXN Kd = 0.8 uM 6K6 C15 H18 N5 O8 P c1cc(oc1)C....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 4P5D Ki = 1.5 uM N6P C20 H19 N4 O7 P c1ccc2cc(c....
2 4KXM Kd = 2.6 uM 6IA C15 H24 N5 O7 P CC(C)CCNc1....
3 4KXL Kd = 0.6 uM 6C6 C15 H22 N5 O7 P c1nc(c2c(n....
4 4KXN Kd = 0.8 uM 6K6 C15 H18 N5 O8 P c1cc(oc1)C....
5 4P5E Ki = 2.8 uM N6P C20 H19 N4 O7 P c1ccc2cc(c....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4P5D Ki = 1.5 uM N6P C20 H19 N4 O7 P c1ccc2cc(c....
2 4KXM Kd = 2.6 uM 6IA C15 H24 N5 O7 P CC(C)CCNc1....
3 4KXL Kd = 0.6 uM 6C6 C15 H22 N5 O7 P c1nc(c2c(n....
4 4KXN Kd = 0.8 uM 6K6 C15 H18 N5 O8 P c1cc(oc1)C....
5 4P5E Ki = 2.8 uM N6P C20 H19 N4 O7 P c1ccc2cc(c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 6K6; Similar ligands found: 113
No: Ligand ECFP6 Tc MDL keys Tc
1 6K6 1 1
2 6IA 0.666667 0.896104
3 6MZ 0.639535 0.943662
4 6C6 0.585106 0.893333
5 NO7 0.571429 0.945205
6 2SA 0.56701 0.893333
7 A 0.539326 0.957143
8 AMP 0.539326 0.957143
9 IMO 0.521739 0.915493
10 K2R 0.477064 0.866667
11 N6P 0.476636 0.928571
12 PGS 0.464646 0.846154
13 AU1 0.464646 0.905405
14 ITT 0.464646 0.902778
15 50T 0.46 0.917808
16 ADP 0.459184 0.930556
17 ABM 0.458333 0.90411
18 A2D 0.458333 0.90411
19 45A 0.458333 0.90411
20 25A 0.457944 0.930556
21 APC 0.455446 0.893333
22 AMP MG 0.452632 0.915493
23 6MD 0.449438 0.819444
24 71V 0.44898 0.87013
25 AP2 0.44898 0.893333
26 BA3 0.44898 0.90411
27 A12 0.44898 0.893333
28 HEJ 0.445545 0.930556
29 ATP 0.445545 0.930556
30 ACP 0.445545 0.905405
31 AP5 0.444444 0.90411
32 B4P 0.444444 0.90411
33 ACQ 0.442308 0.905405
34 5FA 0.441176 0.930556
35 AQP 0.441176 0.930556
36 AT4 0.44 0.893333
37 AN2 0.44 0.917808
38 SRA 0.4375 0.905405
39 ADX 0.435644 0.814815
40 M33 0.435644 0.891892
41 CA0 0.435644 0.88
42 36A 0.433333 0.710843
43 KG4 0.431373 0.88
44 6YZ 0.429907 0.905405
45 T99 0.428571 0.893333
46 TAT 0.428571 0.893333
47 WAQ 0.428571 0.846154
48 ANP 0.428571 0.905405
49 PRX 0.427184 0.88
50 AR6 0.427184 0.90411
51 APR 0.427184 0.90411
52 G 6MZ C 0.427184 0.863014
53 1RB 0.427083 0.898551
54 ADP MG 0.425743 0.902778
55 ADP BEF 0.425743 0.902778
56 C2R 0.425532 0.84
57 FYA 0.424779 0.891892
58 1ZZ 0.424779 0.804878
59 V2G 0.424528 0.907895
60 5AL 0.424528 0.891892
61 JNT 0.423423 0.905405
62 AHX 0.423423 0.858974
63 DLL 0.423423 0.891892
64 RBY 0.423077 0.868421
65 AGS 0.423077 0.881579
66 APC MG 0.423077 0.878378
67 AD9 0.423077 0.905405
68 ADV 0.423077 0.868421
69 QA7 0.422018 0.857143
70 8LQ 0.422018 0.868421
71 ATF 0.420561 0.893333
72 7RP 0.418367 0.942029
73 9ZD 0.418182 0.87013
74 9ZA 0.418182 0.87013
75 OOB 0.418182 0.891892
76 AIR 0.417582 0.887324
77 SRP 0.416667 0.893333
78 8LH 0.416667 0.893333
79 GAP 0.415094 0.905405
80 4AD 0.414414 0.857143
81 AMO 0.414414 0.868421
82 RMB 0.414141 0.885714
83 JLN 0.414141 0.851351
84 HQG 0.412844 0.917808
85 NB8 0.412281 0.835443
86 PTJ 0.412281 0.858974
87 8LE 0.411215 0.857143
88 ARU 0.410714 0.848101
89 AMZ 0.410526 0.851351
90 ADP PO3 0.409524 0.902778
91 ATP MG 0.409524 0.902778
92 A22 0.409091 0.917808
93 MAP 0.409091 0.881579
94 ANP MG 0.407407 0.891892
95 ALF ADP 0.407407 0.833333
96 3UK 0.40708 0.88
97 AMP DBH 0.40678 0.855263
98 BEF ADP 0.40566 0.878378
99 8QN 0.405405 0.891892
100 5SV 0.405405 0.835443
101 LAD 0.403509 0.871795
102 B5V 0.403509 0.868421
103 NIA 0.402062 0.7875
104 ADQ 0.401786 0.905405
105 A1R 0.401786 0.894737
106 A3R 0.401786 0.894737
107 PAJ 0.401786 0.848101
108 FA5 0.401709 0.868421
109 7RA 0.4 0.943662
110 FAI 0.4 0.851351
111 P2P 0.4 0.915493
112 BIS 0.4 0.87013
113 AAM 0.4 0.957143
Similar Ligands (3D)
Ligand no: 1; Ligand: 6K6; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4KXL; Ligand: 6C6; 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: 4kxl.bio2) has 48 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4KXL; Ligand: 6C6; 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: 4kxl.bio2) has 49 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4KXL; Ligand: 6C6; 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: 4kxl.bio1) has 52 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4KXL; Ligand: 6C6; 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: 4kxl.bio1) has 52 residues
No: Leader PDB Ligand Sequence Similarity
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