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)...
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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 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: 145
No: Ligand ECFP6 Tc MDL keys Tc
1 6IA 1 1
2 6K6 0.666667 0.896104
3 6C6 0.643678 0.875
4 2SA 0.622222 0.851852
5 AMP 0.578313 0.858974
6 A 0.578313 0.858974
7 IMO 0.55814 0.822785
8 6MD 0.518519 0.759494
9 PGS 0.51087 0.767442
10 ABM 0.505618 0.860759
11 ADP 0.48913 0.8375
12 A2D 0.488889 0.814815
13 PRX 0.484211 0.8625
14 5AL 0.479592 0.82716
15 M33 0.478723 0.82716
16 ITT 0.478723 0.8125
17 AU1 0.478723 0.817073
18 A12 0.478261 0.829268
19 71V 0.478261 0.788235
20 BA3 0.478261 0.814815
21 AP2 0.478261 0.829268
22 7RP 0.477778 0.844156
23 HEJ 0.473684 0.8375
24 50T 0.473684 0.82716
25 ATP 0.473684 0.8375
26 B4P 0.473118 0.814815
27 AP5 0.473118 0.814815
28 9ZD 0.470588 0.831325
29 25A 0.470588 0.8375
30 9ZA 0.470588 0.831325
31 AQP 0.46875 0.8375
32 APC 0.46875 0.829268
33 5FA 0.46875 0.8375
34 AN2 0.468085 0.82716
35 AT4 0.468085 0.807229
36 SRA 0.466667 0.817073
37 AIR 0.464286 0.797468
38 ADX 0.463158 0.741573
39 CA0 0.463158 0.795181
40 AHX 0.461538 0.821429
41 N6P 0.461538 0.833333
42 XAH 0.458716 0.835294
43 ACP 0.458333 0.839506
44 5SV 0.456311 0.843373
45 8QN 0.456311 0.82716
46 AMZ 0.454545 0.768293
47 ANP 0.454545 0.817073
48 TAT 0.454545 0.807229
49 T99 0.454545 0.807229
50 ACQ 0.454545 0.839506
51 AR6 0.453608 0.814815
52 APR 0.453608 0.814815
53 4AD 0.451923 0.819277
54 SAP 0.44898 0.797619
55 AGS 0.44898 0.797619
56 ADV 0.44898 0.807229
57 AD9 0.44898 0.817073
58 RBY 0.44898 0.807229
59 TXA 0.448598 0.807229
60 PTJ 0.448598 0.865854
61 ARU 0.447619 0.833333
62 YLP 0.447368 0.837209
63 DAL AMP 0.446602 0.804878
64 NIA 0.444444 0.715909
65 6YZ 0.441176 0.839506
66 SRP 0.441176 0.851852
67 AAM 0.44086 0.858974
68 RMB 0.44086 0.818182
69 LAD 0.439252 0.855422
70 C2R 0.438202 0.759036
71 AMO 0.438095 0.829268
72 PAJ 0.438095 0.855422
73 TT8 0.436893 0.72619
74 YLB 0.435897 0.858824
75 1ZZ 0.435185 0.813953
76 ME8 0.435185 0.857143
77 FYA 0.435185 0.85
78 NB8 0.435185 0.8
79 RBZ 0.434783 0.820513
80 ADP PO3 0.434343 0.8125
81 ARG AMP 0.433628 0.825581
82 A22 0.432692 0.82716
83 MAP 0.432692 0.797619
84 ATF 0.431373 0.807229
85 5AS 0.427083 0.73913
86 WAQ 0.425926 0.809524
87 GAP 0.425743 0.817073
88 JLN 0.425532 0.768293
89 FAI 0.425532 0.768293
90 P2P 0.425532 0.822785
91 7RA 0.425532 0.848101
92 ADQ 0.424528 0.817073
93 A1R 0.424528 0.853659
94 LMS 0.423913 0.722222
95 1RB 0.423913 0.805195
96 YLC 0.423729 0.857143
97 3US 0.422764 0.793103
98 SON 0.42268 0.829268
99 48N 0.422414 0.8
100 AYB 0.421488 0.848837
101 7MD 0.421053 0.835294
102 DLL 0.420561 0.804878
103 TSB 0.419048 0.717391
104 MTP 0.418605 0.690476
105 MYR AMP 0.418182 0.793103
106 A5A 0.417476 0.725275
107 ADP ALF 0.417476 0.755814
108 ALF ADP 0.417476 0.755814
109 IOT 0.416667 0.827586
110 OAD 0.416667 0.817073
111 PMO 0.416667 0.797468
112 9X8 0.416667 0.797619
113 LEU LMS 0.416667 0.771739
114 OOB 0.415094 0.804878
115 VO4 ADP 0.413462 0.804878
116 ADP VO4 0.413462 0.804878
117 AP0 0.411765 0.8
118 7MC 0.411765 0.837209
119 A3R 0.411215 0.853659
120 LSS 0.411215 0.78022
121 B5M 0.410714 0.797619
122 VMS 0.409524 0.747253
123 54H 0.409524 0.747253
124 52H 0.409524 0.73913
125 3OD 0.409091 0.817073
126 BIS 0.409091 0.809524
127 1PR 0.409091 0.776471
128 GA7 0.408696 0.875
129 NVA LMS 0.407407 0.752688
130 00A 0.407407 0.767442
131 36A 0.40678 0.704545
132 F2R 0.406504 0.837209
133 25L 0.405405 0.82716
134 5GP 0.40404 0.785714
135 G 0.40404 0.785714
136 ADP BMA 0.40367 0.795181
137 3UK 0.40367 0.795181
138 3DH 0.402174 0.728395
139 A3P 0.402062 0.835443
140 A2P 0.402062 0.822785
141 9SN 0.401786 0.758621
142 YLA 0.401639 0.816092
143 A A 0.4 0.8375
144 PR8 0.4 0.845238
145 B5V 0.4 0.785714
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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