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Receptor
PDB id Resolution Class Description Source Keywords
5DP2 0.96 Å NON-ENZYME: OTHER CURF ER CYCLOPROPANASE FROM CURACIN A BIOSYNTHETIC PATHWAY LYNGBYA MAJUSCULA POLYKETIDE SYNTHASE CURACIN A CYCLOPROPANE OXIDOREDUCTASE
Ref.: STRUCTURAL BASIS FOR CYCLOPROPANATION BY A UNIQUE E CARRIER PROTEIN REDUCTASE. STRUCTURE V. 23 2213 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAP A:401;
Valid;
none;
submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5DP2 0.96 Å NON-ENZYME: OTHER CURF ER CYCLOPROPANASE FROM CURACIN A BIOSYNTHETIC PATHWAY LYNGBYA MAJUSCULA POLYKETIDE SYNTHASE CURACIN A CYCLOPROPANE OXIDOREDUCTASE
Ref.: STRUCTURAL BASIS FOR CYCLOPROPANATION BY A UNIQUE E CARRIER PROTEIN REDUCTASE. STRUCTURE V. 23 2213 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 5DP2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 5DOZ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
2 5DP2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 5DOZ - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
2 5DP2 - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NAP; Similar ligands found: 123
No: Ligand ECFP6 Tc MDL keys Tc
1 NAP 1 1
2 NA0 0.881356 0.986301
3 TAP 0.872881 0.934211
4 NDO 0.840336 0.972603
5 NAD 0.811966 0.986111
6 N01 0.733871 0.958904
7 A3D 0.712 0.972603
8 NBP 0.707692 0.935065
9 NHD 0.68254 0.958904
10 NJP 0.661417 0.972973
11 NFD 0.658915 0.934211
12 NXX 0.619048 0.959459
13 DND 0.619048 0.959459
14 AMP NAD 0.606061 0.958904
15 ZID 0.605839 0.972603
16 NAQ 0.59854 0.922078
17 ATR 0.59292 0.917808
18 NAE 0.591241 0.946667
19 NDE 0.58042 0.986301
20 A22 0.571429 0.958904
21 NAJ 0.567164 0.986111
22 A2R 0.563025 0.932432
23 NDC 0.561644 0.922078
24 NA7 0.552846 0.907895
25 ODP 0.551471 0.935065
26 A2P 0.539823 0.930556
27 8ID 0.537313 0.910256
28 NPW 0.525547 0.8875
29 NZQ 0.521739 0.910256
30 CNA 0.521739 0.959459
31 NDP 0.514493 0.922078
32 PO4 PO4 A A A A PO4 0.503937 0.930556
33 1DG 0.503401 0.922078
34 DG1 0.503401 0.922078
35 TXP 0.5 0.922078
36 NMN AMP PO4 0.492958 0.921053
37 XNP 0.492958 0.875
38 25L 0.492308 0.958904
39 25A 0.492063 0.972222
40 NMN 0.486726 0.888889
41 NGD 0.485714 0.935065
42 9JJ 0.481707 0.8875
43 2AM 0.477876 0.891892
44 ADP 0.458333 0.945205
45 PAP 0.451613 0.931507
46 A2D 0.445378 0.945205
47 AN2 0.442623 0.932432
48 7L1 0.441558 0.777778
49 ADP PO3 0.44 0.944444
50 SAP 0.44 0.896104
51 AGS 0.44 0.896104
52 M33 0.439024 0.906667
53 AR6 AR6 0.438849 0.945205
54 BA3 0.438017 0.945205
55 OAD 0.43609 0.92
56 ADP BMA 0.43609 0.92
57 DQV 0.435714 0.958904
58 HEJ 0.435484 0.945205
59 ATP 0.435484 0.945205
60 OOB 0.435115 0.958904
61 B4P 0.434426 0.945205
62 AP5 0.434426 0.945205
63 GAP 0.433071 0.92
64 0WD 0.432432 0.922078
65 2A5 0.432 0.87013
66 5FA 0.432 0.945205
67 AQP 0.432 0.945205
68 AT4 0.430894 0.907895
69 00A 0.428571 0.909091
70 DAL AMP 0.427481 0.932432
71 CA0 0.427419 0.92
72 ADP ALF 0.426357 0.871795
73 ALF ADP 0.426357 0.871795
74 9X8 0.425373 0.871795
75 ACP 0.424 0.92
76 NAJ PZO 0.423841 0.897436
77 9SN 0.423358 0.897436
78 ADP VO4 0.423077 0.932432
79 VO4 ADP 0.423077 0.932432
80 WAQ 0.422222 0.884615
81 V3L 0.421875 0.945205
82 ACQ 0.421875 0.92
83 ADQ 0.421053 0.92
84 AR6 0.420635 0.918919
85 APR 0.420635 0.918919
86 ATP A A A 0.42029 0.958333
87 CO7 0.419753 0.786517
88 3OD 0.419118 0.92
89 1ZZ 0.419118 0.841463
90 DLL 0.41791 0.958904
91 AD9 0.417323 0.92
92 NAX 0.416667 0.875
93 OVE 0.416667 0.857143
94 MYR AMP 0.416058 0.841463
95 AV2 0.415385 0.868421
96 A3P 0.414634 0.944444
97 NNR 0.414414 0.72973
98 OMR 0.413793 0.831325
99 6YZ 0.412214 0.92
100 ANP 0.410853 0.92
101 A1R 0.410448 0.860759
102 ABM 0.409836 0.893333
103 A 0.408333 0.944444
104 AMP 0.408333 0.944444
105 SON 0.408 0.933333
106 PPS 0.407692 0.829268
107 5AL 0.407692 0.932432
108 NAI 0.406897 0.909091
109 7D3 0.406504 0.857143
110 ADX 0.404762 0.829268
111 ATF 0.40458 0.907895
112 3UK 0.404412 0.945946
113 TYR AMP 0.404255 0.921053
114 AMP DBH 0.404255 0.894737
115 139 0.402685 0.875
116 50T 0.401575 0.906667
117 SRP 0.401515 0.907895
118 A A 0.40146 0.972222
119 B5V 0.40146 0.933333
120 A3R 0.4 0.860759
121 3AM 0.4 0.90411
122 B5M 0.4 0.921053
123 FA5 0.4 0.933333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5DP2; Ligand: NAP; Similar sites found with APoc: 176
This union binding pocket(no: 1) in the query (biounit: 5dp2.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 5MB4 NAG 1.46199
2 1LUA NAP 1.74216
3 3CIF NAD 1.75439
4 3CIF G3H 1.75439
5 5ZDK ATP 2.04678
6 4PLT OXM 2.1148
7 4PLT NAI 2.1148
8 2CVQ NDP 2.14067
9 3ABI NAD 2.33918
10 4KP7 NAP 2.33918
11 4KP7 1UQ 2.33918
12 3BF8 MLA 2.35294
13 3WBF NAP 2.62295
14 1X7D ORN 2.63158
15 4XQC 13D 2.63158
16 5ZI2 NAD 2.63158
17 4XQC NAD 2.63158
18 5YU3 PRO 2.63158
19 5YU3 NAD 2.63158
20 1X7D NAD 2.63158
21 5ZI2 ADP 2.63158
22 3C7A NAD 2.63158
23 1GAD NAD 2.72727
24 4DPL NAP 2.92398
25 4BVA NDP 2.98507
26 4BVA T3 2.98507
27 4Z0H NAD 2.99401
28 2PK3 A2R 3.11526
29 1YS4 NAP 3.21637
30 2CDU ADP 3.21637
31 2B5W NAP 3.21637
32 2B4R NAD 3.21637
33 5M67 NAD 3.21637
34 5M67 ADE 3.21637
35 2B4R AES 3.21637
36 5M67 3D1 3.21637
37 4O0L NDP 3.27273
38 1YXM ADE 3.30033
39 2ED4 NAD 3.3557
40 4J4H NAI 3.4749
41 4J4H 1J1 3.4749
42 4TQK NAG 3.50877
43 1GUZ NAD 3.54839
44 5N53 8NB 3.58974
45 4WOE 3S5 3.80117
46 4MP8 NAD 3.83481
47 4MP8 MLI 3.83481
48 1HYH NAD 3.8835
49 3CMC NAD 3.89222
50 3OND ADN 3.89344
51 3OND NAD 3.89344
52 1PL6 NAD 4.09357
53 4E5N NAD 4.09357
54 1PL6 572 4.09357
55 2DTX BMA 4.16667
56 4PLG OXM 4.19162
57 4PLG NAI 4.19162
58 1DSS NAD 4.2042
59 1CER NAD 4.22961
60 4Y9D NAI 4.2623
61 5OVK NDP 4.29688
62 1G4U AF3 4.34783
63 1F06 NDP 4.375
64 1F06 2NP 4.375
65 2VHW NAI 4.38596
66 5MDH NAD 4.38596
67 4ARE FLC 4.38596
68 2C29 NAP 4.38596
69 2C29 DQH 4.38596
70 4MDH NAD 4.38596
71 5EES NAP 4.45344
72 5L4L NAP 4.60526
73 1O6Z NAD 4.67836
74 2ZJ1 ARJ 4.67836
75 2ZJ1 NAD 4.67836
76 2VYN NAD 4.79042
77 4CQM NAP 4.91803
78 5OFW 9TW 4.93274
79 2GZ3 NAP 4.97076
80 4RQU NAD 4.97076
81 5GZ6 NDP 4.97076
82 1BW9 NAD 4.97076
83 2D2I NAP 4.97076
84 1U1I NAD 4.97076
85 1BXG NAD 4.97076
86 1E5Q NDP 5.26316
87 2YFO GLA 5.26316
88 2YFO GAL 5.26316
89 2NAD NAD 5.26316
90 1RM4 NDP 5.34125
91 1HYE NAP 5.43131
92 2HK9 ATR 5.45455
93 2HK9 NAP 5.45455
94 5N2I NAP 5.60345
95 3QV1 NAD 5.63798
96 4LRJ ANP 5.91716
97 1JAY NAP 6.13208
98 1MJT ITU 6.14035
99 1B8U NAD 6.14035
100 2JL1 NAP 6.27178
101 1PZG A3D 6.34441
102 2QJT AMP 6.43275
103 4R5M 4NO 6.43275
104 4R5M NAP 6.43275
105 1KOL NAD 6.72515
106 2GSD NAD 6.72515
107 3NJ4 NAD 6.72515
108 3NJ4 AFX 6.72515
109 2JHF NAD 7.01754
110 5UR0 NAD 7.01754
111 3H9E NAD 7.30994
112 5EIN NAP 7.40741
113 5X80 SAL 7.5
114 1RM0 D6P 7.60234
115 1RM0 NAI 7.60234
116 3V1Y NAD 7.60234
117 1EBF NAD 8.18713
118 1NVM NAD 8.69565
119 1P0F NAP 8.77193
120 3B20 NAD 9.06433
121 2OOR NAD 9.11458
122 3EF0 ALF 9.35672
123 4O48 ASP 9.93976
124 1F8G NAD 9.94152
125 1O5I NAD 10.0402
126 1V8B NAD 10.2339
127 1CT9 AMP 10.2339
128 1NVT NAP 10.453
129 1HFE CYS 10.5263
130 1GR0 NAD 10.5263
131 1P77 ATR 10.6618
132 1CDO NAD 10.8187
133 2I3G NAP 11.6959
134 1NYT NAP 11.9883
135 3TWO NDP 13.1579
136 1VM6 NAD 13.1579
137 3GFB NAD 13.4503
138 2DFV NAD 14.0351
139 1D1T NAD 14.6199
140 1TUK PGM 14.9254
141 4W6Z 8ID 15.2047
142 1U3U NAD 16.3743
143 1U3U BNF 16.3743
144 2AG5 NAD 17.4797
145 1YQD NAP 19.2982
146 2FZW NAD 19.2982
147 3B6Z CO7 20.1754
148 2VT3 ATP 21.3953
149 1LLU NAD 22.2222
150 5O9F NAD 23.8636
151 5O9F 9ON 23.8636
152 5FI3 NAP 24.8538
153 1E3I CXF 25.1462
154 4GKV NAD 25.2976
155 1H2B NAJ 25.4386
156 2ZB3 NDP 25.4958
157 2ZB4 NAP 25.731
158 2ZB4 5OP 25.731
159 4B7X NAP 26.1905
160 1F8F NAD 26.6082
161 1N9G NAP 28.655
162 4WAS NAP 28.655
163 4WAS COO 28.655
164 1KEV NDP 30.7018
165 1YKF NAP 31.2866
166 4RVU NDP 31.5789
167 3QWB NDP 39.521
168 1R37 NAD 40.0585
169 3WLE NAD 41.6422
170 4A0S NAP 41.8129
171 4JBI NDP 41.8129
172 2J8Z NAP 42.9825
173 2DM6 NAP 43.2432
174 2DM6 IMN 43.2432
175 1YB5 NAP 43.8596
176 3JYN NDP 44.6154
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