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 1256 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 1068 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 922 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: 127
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 NAD IBO 0.688 0.921053
10 NHD 0.68254 0.958904
11 NJP 0.661417 0.972973
12 NAJ PYZ 0.659091 0.898734
13 NFD 0.658915 0.934211
14 DND 0.619048 0.959459
15 NXX 0.619048 0.959459
16 ZID 0.605839 0.972603
17 NAQ 0.59854 0.922078
18 ATR 0.59292 0.917808
19 NAE 0.591241 0.946667
20 NDE 0.58042 0.986301
21 A22 0.571429 0.958904
22 AMP NAD 0.571429 0.933333
23 NAJ 0.567164 0.986111
24 A2R 0.563025 0.932432
25 NDC 0.561644 0.922078
26 NA7 0.552846 0.907895
27 ODP 0.551471 0.935065
28 A2P 0.539823 0.930556
29 8ID 0.537313 0.910256
30 NAD BBN 0.525974 0.865854
31 NPW 0.525547 0.8875
32 CNA 0.521739 0.959459
33 NZQ 0.521739 0.910256
34 NAD CJ3 0.519231 0.835294
35 NDP 0.514493 0.922078
36 PO4 PO4 A A A A PO4 0.503937 0.930556
37 DG1 0.503401 0.922078
38 1DG 0.503401 0.922078
39 NAD TDB 0.5 0.696078
40 TXP 0.5 0.922078
41 NMN AMP PO4 0.492958 0.921053
42 XNP 0.492958 0.875
43 25L 0.492308 0.958904
44 25A 0.492063 0.972222
45 NAD NDT 0.490909 0.747368
46 NMN 0.486726 0.888889
47 NGD 0.485714 0.935065
48 2AM 0.477876 0.891892
49 ADP 0.458333 0.945205
50 PAP 0.451613 0.931507
51 ADP MG 0.45082 0.906667
52 BEF ADP 0.447154 0.883117
53 ADP BEF 0.447154 0.883117
54 A2D 0.445378 0.945205
55 AN2 0.442623 0.932432
56 ADP PO3 0.44 0.944444
57 SAP 0.44 0.896104
58 AGS 0.44 0.896104
59 M33 0.439024 0.906667
60 AR6 AR6 0.438849 0.945205
61 BA3 0.438017 0.945205
62 ATP MG 0.436508 0.906667
63 ADP BMA 0.43609 0.92
64 OAD 0.43609 0.92
65 ATP 0.435484 0.945205
66 OOB 0.435115 0.958904
67 B4P 0.434426 0.945205
68 AP5 0.434426 0.945205
69 GAP 0.433071 0.92
70 0WD 0.432432 0.922078
71 5FA 0.432 0.945205
72 2A5 0.432 0.87013
73 AQP 0.432 0.945205
74 00A 0.428571 0.909091
75 CA0 0.427419 0.92
76 ALF ADP 0.426357 0.871795
77 ADP ALF 0.426357 0.871795
78 ACP 0.424 0.92
79 NAJ PZO 0.423841 0.897436
80 9SN 0.423358 0.897436
81 VO4 ADP 0.423077 0.932432
82 ANP MG 0.423077 0.896104
83 ADP VO4 0.423077 0.932432
84 WAQ 0.422222 0.884615
85 ACQ 0.421875 0.92
86 V3L 0.421875 0.945205
87 ADQ 0.421053 0.92
88 AR6 0.420635 0.918919
89 APR 0.420635 0.918919
90 ATP A A A 0.42029 0.958333
91 CO7 0.419753 0.786517
92 1ZZ 0.419118 0.841463
93 3OD 0.419118 0.92
94 DLL 0.41791 0.958904
95 AD9 0.417323 0.92
96 NAX 0.416667 0.875
97 OVE 0.416667 0.857143
98 MYR AMP 0.416058 0.841463
99 AV2 0.415385 0.868421
100 A3P 0.414634 0.944444
101 NNR 0.414414 0.72973
102 ALF ADP 3PG 0.413793 0.8625
103 OMR 0.413793 0.831325
104 LA8 ALF 3PG 0.413793 0.8625
105 ANP 0.410853 0.92
106 A1R 0.410448 0.860759
107 ABM 0.409836 0.893333
108 AMP 0.408333 0.944444
109 A 0.408333 0.944444
110 SON 0.408 0.933333
111 PPS 0.407692 0.829268
112 5AL 0.407692 0.932432
113 TYR AMP 0.407143 0.933333
114 NAI 0.406897 0.909091
115 7D3 0.406504 0.857143
116 DAL AMP 0.406015 0.932432
117 ADX 0.404762 0.829268
118 ATF 0.40458 0.907895
119 3UK 0.404412 0.945946
120 AMP DBH 0.404255 0.894737
121 139 0.402685 0.875
122 AMP MG 0.401639 0.893333
123 50T 0.401575 0.906667
124 SRP 0.401515 0.907895
125 A A 0.40146 0.972222
126 FA5 0.4 0.933333
127 3AM 0.4 0.90411
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5DP2; Ligand: NAP; Similar sites found: 76
This union binding pocket(no: 1) in the query (biounit: 5dp2.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3CIF NAD 0.003211 0.40479 1.75439
2 3CIF G3H 0.005085 0.4045 1.75439
3 3ABI NAD 0.0002924 0.43379 2.33918
4 3BF8 MLA 0.0458 0.40238 2.35294
5 1X7D NAD 0.001825 0.40861 2.63158
6 3C7A NAD 0.02395 0.40174 2.63158
7 2PK3 A2R 0.00607 0.41253 3.11526
8 1YXM ADE 0.04985 0.40448 3.30033
9 2ED4 NAD 0.02233 0.41734 3.3557
10 4J4H NAI 0.01081 0.40183 3.4749
11 4J4H 1J1 0.01081 0.40183 3.4749
12 3CMC NAD 0.006111 0.42458 3.89222
13 1PL6 NAD 0.002153 0.42874 4.09357
14 4E5N NAD 0.001579 0.40203 4.09357
15 1CER NAD 0.002547 0.41002 4.22961
16 1G4U AF3 0.04011 0.4076 4.34783
17 4ARE FLC 0.02393 0.41377 4.38596
18 5MDH NAD 0.00216 0.41 4.38596
19 4MDH NAD 0.00329 0.40295 4.38596
20 5L4L NAP 0.005923 0.40096 4.60526
21 1O6Z NAD 0.0006463 0.44011 4.67836
22 5OFW 9TW 0.03047 0.41051 4.93274
23 4RQU NAD 0.0002533 0.4408 4.97076
24 5GZ6 NDP 0.005043 0.41281 4.97076
25 2D2I NAP 0.006598 0.40184 4.97076
26 1E5Q NDP 0.001092 0.41709 5.26316
27 2NAD NAD 0.005481 0.4032 5.26316
28 2HK9 ATR 0.006613 0.43355 5.45455
29 2HK9 NAP 0.003308 0.40557 5.45455
30 3QV1 NAD 0.001731 0.41961 5.63798
31 4LRJ ANP 0.01493 0.40472 5.91716
32 1JAY NAP 0.00316 0.41827 6.13208
33 2QJT AMP 0.02251 0.40463 6.43275
34 3NJ4 AFX 0.04654 0.40335 6.72515
35 3NJ4 NAD 0.04654 0.40335 6.72515
36 3V1Y NAD 0.002569 0.40988 7.60234
37 1P0F NAP 0.00003347 0.45681 8.77193
38 3EF0 ALF 0.02757 0.40082 9.35672
39 4O48 ASP 0.04196 0.40129 9.93976
40 4K28 NAD 0.004674 0.40515 10.0372
41 1O5I NAD 0.009264 0.40445 10.0402
42 1HFE CYS 0.03004 0.40957 10.5263
43 1P77 ATR 0.01444 0.42511 10.6618
44 1CDO NAD 0.00006193 0.47333 10.8187
45 1NYT NAP 0.003559 0.40709 11.9883
46 3TWO NDP 0.0001032 0.42846 13.1579
47 2DFV NAD 0.00152 0.41589 14.0351
48 1D1T NAD 0.0001193 0.43781 14.6199
49 2AG5 NAD 0.003782 0.40339 17.4797
50 1YQD NAP 0.00004669 0.44899 19.2982
51 3B6Z CO7 0.0004056 0.41988 20.1754
52 3JV7 NAD 0.000008531 0.48994 21.345
53 2VT3 ATP 0.02234 0.40323 21.3953
54 1LLU NAD 0.00002162 0.45284 22.2222
55 5FI3 NAP 0.0004259 0.42785 24.8538
56 1E3I CXF 0.0003258 0.4054 25.1462
57 4GKV NAD 0.00004262 0.44382 25.2976
58 2ZB3 NDP 0.0000008058 0.53481 25.4958
59 2ZB4 NAP 0.000001559 0.47761 25.731
60 2ZB4 5OP 0.000001707 0.4715 25.731
61 4B7X NAP 0.000001681 0.4991 26.1905
62 1N9G NAP 0.00001069 0.50779 28.655
63 4WAS NAP 0.00005469 0.43304 28.655
64 4WAS COO 0.0001919 0.41362 28.655
65 1KEV NDP 0.0005741 0.40873 30.7018
66 1YKF NAP 0.002083 0.40324 31.2866
67 4RVU NDP 0.00000004428 0.54274 31.5789
68 3QWB NDP 0.000000005329 0.59689 39.521
69 1R37 NAD 0.004105 0.43576 40.0585
70 3WLE NAD 0.00000556 0.46402 41.6422
71 4A0S NAP 0.00000003713 0.56707 41.8129
72 4JBI NDP 0.00004592 0.48253 41.8129
73 2J8Z NAP 0.003081 0.4347 42.9825
74 2DM6 NAP 0.0000009817 0.47851 43.2432
75 2DM6 IMN 0.000001177 0.47049 43.2432
76 1YB5 NAP 0.0000008605 0.50101 43.8596
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