Receptor
PDB id Resolution Class Description Source Keywords
4KXM 2.24 Å EC: 3.2.2.- CRYSTAL STRUCTURE OF DNPH1 (RCL) WITH N6-ISOPENTENYL-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
6IA C:201;
B:201;
D:201;
A:201;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 3.3 uM
417.354 C15 H24 N5 O7 P CC(C)...
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: 6IA; Similar ligands found: 160
No: Ligand ECFP6 Tc MDL keys Tc
1 6IA 1 1
2 6MZ 0.730769 0.871795
3 6K6 0.666667 0.896104
4 6C6 0.643678 0.875
5 2SA 0.622222 0.851852
6 NO7 0.608696 0.851852
7 AMP 0.578313 0.858974
8 A 0.578313 0.858974
9 IMO 0.55814 0.822785
10 6MD 0.518519 0.759494
11 PGS 0.51087 0.767442
12 ABM 0.505618 0.860759
13 45A 0.505618 0.860759
14 ADP 0.48913 0.8375
15 A2D 0.488889 0.814815
16 PRX 0.484211 0.8625
17 5AL 0.479592 0.82716
18 AU1 0.478723 0.817073
19 M33 0.478723 0.82716
20 ITT 0.478723 0.8125
21 A12 0.478261 0.829268
22 AP2 0.478261 0.829268
23 71V 0.478261 0.788235
24 BA3 0.478261 0.814815
25 7RP 0.477778 0.844156
26 8LQ 0.475248 0.851852
27 HEJ 0.473684 0.8375
28 50T 0.473684 0.82716
29 ATP 0.473684 0.8375
30 B4P 0.473118 0.814815
31 AP5 0.473118 0.814815
32 9ZA 0.470588 0.831325
33 25A 0.470588 0.8375
34 9ZD 0.470588 0.831325
35 8LH 0.47 0.851852
36 AQP 0.46875 0.8375
37 5FA 0.46875 0.8375
38 APC 0.46875 0.829268
39 AT4 0.468085 0.807229
40 AN2 0.468085 0.82716
41 SRA 0.466667 0.817073
42 AIR 0.464286 0.797468
43 ADX 0.463158 0.741573
44 CA0 0.463158 0.795181
45 N6P 0.461538 0.833333
46 AHX 0.461538 0.821429
47 XAH 0.458716 0.835294
48 KG4 0.458333 0.795181
49 ACP 0.458333 0.839506
50 5SV 0.456311 0.843373
51 8QN 0.456311 0.82716
52 HY8 0.45614 0.732558
53 TAT 0.454545 0.807229
54 T99 0.454545 0.807229
55 AMZ 0.454545 0.768293
56 ACQ 0.454545 0.839506
57 ANP 0.454545 0.817073
58 APR 0.453608 0.814815
59 AR6 0.453608 0.814815
60 ADP MG 0.452632 0.8125
61 4AD 0.451923 0.819277
62 8LE 0.45 0.841463
63 RBY 0.44898 0.807229
64 AD9 0.44898 0.817073
65 SAP 0.44898 0.797619
66 ADV 0.44898 0.807229
67 AGS 0.44898 0.797619
68 TXA 0.448598 0.807229
69 PTJ 0.448598 0.865854
70 ARU 0.447619 0.833333
71 YLP 0.447368 0.837209
72 DAL AMP 0.446602 0.804878
73 NIA 0.444444 0.715909
74 SRP 0.441176 0.851852
75 6YZ 0.441176 0.839506
76 AAM 0.44086 0.858974
77 RMB 0.44086 0.818182
78 LAD 0.439252 0.855422
79 HZ2 0.438596 0.732558
80 C2R 0.438202 0.759036
81 AMO 0.438095 0.829268
82 PAJ 0.438095 0.855422
83 TT8 0.436893 0.72619
84 HQG 0.436893 0.82716
85 YLB 0.435897 0.858824
86 1ZZ 0.435185 0.813953
87 FYA 0.435185 0.85
88 NB8 0.435185 0.8
89 ME8 0.435185 0.857143
90 RBZ 0.434783 0.820513
91 APC MG 0.434343 0.792683
92 ADP PO3 0.434343 0.8125
93 ATP MG 0.434343 0.8125
94 ARG AMP 0.433628 0.825581
95 MAP 0.432692 0.797619
96 A22 0.432692 0.82716
97 ATF 0.431373 0.807229
98 5AS 0.427083 0.73913
99 WAQ 0.425926 0.809524
100 GAP 0.425743 0.817073
101 7RA 0.425532 0.848101
102 JLN 0.425532 0.768293
103 P2P 0.425532 0.822785
104 FAI 0.425532 0.768293
105 ADQ 0.424528 0.817073
106 A1R 0.424528 0.853659
107 1RB 0.423913 0.805195
108 LMS 0.423913 0.722222
109 YLC 0.423729 0.857143
110 3US 0.422764 0.793103
111 SON 0.42268 0.829268
112 48N 0.422414 0.8
113 AYB 0.421488 0.848837
114 7MD 0.421053 0.835294
115 DLL 0.420561 0.804878
116 TSB 0.419048 0.717391
117 MTP 0.418605 0.690476
118 MYR AMP 0.418182 0.793103
119 ADP ALF 0.417476 0.755814
120 ALF ADP 0.417476 0.755814
121 A5A 0.417476 0.725275
122 OAD 0.416667 0.817073
123 LEU LMS 0.416667 0.771739
124 PMO 0.416667 0.797468
125 9X8 0.416667 0.797619
126 IOT 0.416667 0.827586
127 OOB 0.415094 0.804878
128 OZV 0.415094 0.814815
129 ADP VO4 0.413462 0.804878
130 VO4 ADP 0.413462 0.804878
131 7MC 0.411765 0.837209
132 AP0 0.411765 0.8
133 LSS 0.411215 0.78022
134 A3R 0.411215 0.853659
135 B5M 0.410714 0.797619
136 52H 0.409524 0.73913
137 54H 0.409524 0.747253
138 VMS 0.409524 0.747253
139 BIS 0.409091 0.809524
140 3OD 0.409091 0.817073
141 1PR 0.409091 0.776471
142 GA7 0.408696 0.875
143 NVA LMS 0.407407 0.752688
144 00A 0.407407 0.767442
145 36A 0.40678 0.704545
146 F2R 0.406504 0.837209
147 25L 0.405405 0.82716
148 G 0.40404 0.785714
149 5GP 0.40404 0.785714
150 ADP BMA 0.40367 0.795181
151 3UK 0.40367 0.795181
152 3DH 0.402174 0.728395
153 A2P 0.402062 0.822785
154 A3P 0.402062 0.835443
155 9SN 0.401786 0.758621
156 YLA 0.401639 0.816092
157 A A 0.4 0.8375
158 PR8 0.4 0.845238
159 B5V 0.4 0.785714
160 J4G 0.4 0.864198
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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