Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
6C6 D:201;
C:201;
B:201;
A:201;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 1.2 uM
415.338 C15 H22 N5 O7 P c1nc(...
SO4 D:202;
C:202;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
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 Ki = 3.3 uM 6IA C15 H24 N5 O7 P CC(C)CCNc1....
3 4KXL Ki = 1.2 uM 6C6 C15 H22 N5 O7 P c1nc(c2c(n....
4 4KXN Ki = 1.8 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 Ki = 3.3 uM 6IA C15 H24 N5 O7 P CC(C)CCNc1....
3 4KXL Ki = 1.2 uM 6C6 C15 H22 N5 O7 P c1nc(c2c(n....
4 4KXN Ki = 1.8 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 Ki = 3.3 uM 6IA C15 H24 N5 O7 P CC(C)CCNc1....
3 4KXL Ki = 1.2 uM 6C6 C15 H22 N5 O7 P c1nc(c2c(n....
4 4KXN Ki = 1.8 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
Ligand no: 1; Ligand: 6C6; Similar ligands found: 138
No: Ligand ECFP6 Tc MDL keys Tc
1 6C6 1 1
2 6MZ 0.696203 0.893333
3 6IA 0.643678 0.875
4 2SA 0.611111 0.896104
5 AMP 0.585366 0.905405
6 A 0.585366 0.905405
7 6K6 0.585106 0.893333
8 IMO 0.564706 0.866667
9 NO7 0.547368 0.848101
10 ITT 0.5 0.855263
11 AP2 0.5 0.896104
12 BA3 0.5 0.857143
13 PGS 0.5 0.804878
14 A12 0.5 0.896104
15 HEJ 0.494624 0.881579
16 ATP 0.494624 0.881579
17 ADP 0.494505 0.881579
18 AP5 0.494505 0.857143
19 B4P 0.494505 0.857143
20 45A 0.494382 0.857143
21 A2D 0.494382 0.857143
22 ABM 0.494382 0.857143
23 25A 0.49 0.881579
24 5FA 0.489362 0.881579
25 AQP 0.489362 0.881579
26 AT4 0.48913 0.848101
27 6MD 0.487805 0.753247
28 AU1 0.483871 0.858974
29 71V 0.483516 0.82716
30 TAT 0.474227 0.848101
31 T99 0.474227 0.848101
32 APC 0.473684 0.896104
33 AN2 0.473118 0.87013
34 ADP MG 0.473118 0.855263
35 SRA 0.47191 0.858974
36 SAP 0.46875 0.8375
37 AGS 0.46875 0.8375
38 CA0 0.468085 0.835443
39 ADX 0.468085 0.776471
40 M33 0.468085 0.846154
41 N6P 0.466019 0.878378
42 ACP 0.463158 0.883117
43 50T 0.463158 0.87013
44 KG4 0.463158 0.835443
45 6YZ 0.46 0.883117
46 AMZ 0.45977 0.807692
47 ACQ 0.459184 0.883117
48 ANP 0.459184 0.858974
49 AR6 0.458333 0.857143
50 APR 0.458333 0.857143
51 PRX 0.458333 0.883117
52 PR8 0.457143 0.911392
53 8LE 0.454545 0.814815
54 RBY 0.453608 0.871795
55 ADV 0.453608 0.871795
56 ATP MG 0.453608 0.855263
57 AD9 0.453608 0.858974
58 ADP PO3 0.453608 0.855263
59 AIR 0.452381 0.84
60 8LQ 0.45098 0.848101
61 7RP 0.450549 0.890411
62 ATF 0.45 0.848101
63 JLN 0.445652 0.807692
64 P2P 0.445652 0.866667
65 1RB 0.444444 0.849315
66 C2R 0.443182 0.797468
67 HQG 0.441176 0.87013
68 5AL 0.44 0.846154
69 RBZ 0.43956 0.815789
70 APC MG 0.438776 0.857143
71 AHX 0.438095 0.839506
72 ARU 0.438095 0.785714
73 A22 0.436893 0.87013
74 MAP 0.436893 0.8375
75 ADP ALF 0.435644 0.792683
76 ALF ADP 0.435644 0.792683
77 25L 0.435185 0.87013
78 NIA 0.433333 0.75
79 9ZD 0.432692 0.82716
80 8QN 0.432692 0.846154
81 9ZA 0.432692 0.82716
82 8LH 0.431373 0.825
83 ADP VO4 0.431373 0.846154
84 SRP 0.431373 0.871795
85 VO4 ADP 0.431373 0.846154
86 7RA 0.430108 0.893333
87 AAM 0.430108 0.905405
88 RMB 0.430108 0.837838
89 FAI 0.430108 0.807692
90 GAP 0.43 0.8125
91 A1R 0.428571 0.897436
92 AMO 0.428571 0.871795
93 ADQ 0.428571 0.835443
94 A3R 0.428571 0.897436
95 4AD 0.428571 0.860759
96 SON 0.427083 0.896104
97 NB8 0.425926 0.839506
98 PTJ 0.425926 0.817073
99 FYA 0.425926 0.92
100 DLL 0.424528 0.846154
101 ADP BMA 0.420561 0.8125
102 OOB 0.419048 0.846154
103 5SV 0.419048 0.886076
104 OZV 0.419048 0.857143
105 PAJ 0.415094 0.785714
106 LMS 0.413043 0.755814
107 3OD 0.412844 0.835443
108 TXA 0.412844 0.825
109 BIS 0.412844 0.873418
110 7MD 0.412281 0.876543
111 00A 0.411215 0.804878
112 XAH 0.410714 0.876543
113 DAL AMP 0.409524 0.822785
114 5GP 0.408163 0.825
115 G 0.408163 0.825
116 OAD 0.407407 0.835443
117 3UK 0.407407 0.835443
118 9X8 0.407407 0.814815
119 A3P 0.40625 0.88
120 A2P 0.40625 0.866667
121 PMO 0.40625 0.815789
122 JSQ 0.405941 0.8375
123 HFD 0.405941 0.8375
124 WAQ 0.40367 0.922078
125 B5V 0.40367 0.825
126 LAD 0.40367 0.898734
127 P5A 0.40367 0.797753
128 A A 0.40367 0.881579
129 5AS 0.402062 0.733333
130 IMP 0.402062 0.846154
131 RGT 0.401786 0.848101
132 FA5 0.401786 0.871795
133 ATP A A A 0.401786 0.844156
134 YAP 0.401786 0.860759
135 ATP A 0.401786 0.844156
136 ME8 0.4 0.831325
137 AFH 0.4 0.807229
138 1ZZ 0.4 0.853659
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
APoc FAQ
Feedback