Receptor
PDB id Resolution Class Description Source Keywords
4JTA 2.5 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF KV1.2-2.1 PADDLE CHIMERA CHANNEL IN COM CHARYBDOTOXIN RATTUS NORVEGICUS POTASSIUM CHANNEL PORE BLOCKING TOXIN PROTEIN-PROTEIN COMPTRANSPORT PROTEIN-TOXIN COMPLEX
Ref.: STRUCTURE OF A PORE-BLOCKING TOXIN IN COMPLEX WITH EUKARYOTIC VOLTAGE-DEPENDENT K(+) CHANNEL. ELIFE V. 2 00594 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PGW B:507;
B:515;
B:514;
B:518;
B:509;
B:510;
B:505;
B:511;
B:504;
B:506;
B:513;
Q:504;
B:516;
B:519;
B:508;
B:517;
B:512;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
749.007 C40 H77 O10 P CCCCC...
K B:503;
Q:501;
Q:503;
B:502;
Q:502;
B:501;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
39.098 K [K+]
NAP A:1001;
P:1001;
Valid;
Valid;
none;
none;
submit data
743.405 C21 H28 N7 O17 P3 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4JTA 2.5 Å NON-ENZYME: SIGNAL_HORMONE CRYSTAL STRUCTURE OF KV1.2-2.1 PADDLE CHIMERA CHANNEL IN COM CHARYBDOTOXIN RATTUS NORVEGICUS POTASSIUM CHANNEL PORE BLOCKING TOXIN PROTEIN-PROTEIN COMPTRANSPORT PROTEIN-TOXIN COMPLEX
Ref.: STRUCTURE OF A PORE-BLOCKING TOXIN IN COMPLEX WITH EUKARYOTIC VOLTAGE-DEPENDENT K(+) CHANNEL. ELIFE V. 2 00594 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 263 families.
1 4JTA - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 196 families.
1 4JTA - NAP C21 H28 N7 O17 P3 c1cc(c[n+]....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 171 families.
1 4JTA - 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 : 4JTA; Ligand: NAP; Similar sites found: 114
This union binding pocket(no: 1) in the query (biounit: 4jta.bio2) has 34 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4FFS BIG 0.00799 0.41164 1.67364
2 2BLE 5GP 0.0000005578 0.40966 2.17984
3 1P4C FMN 0.00000009922 0.42648 2.4024
4 1JA9 NDP 0.0000000433 0.43351 2.91971
5 2IMP NAI 0.0000005152 0.42098 2.92276
6 4B63 FAD 0.00001367 0.42036 3.003
7 1HKU NAD 0.00135 0.41932 3.3033
8 1VL8 NAP 0.003414 0.40172 3.37079
9 1E8G FCR 0.000007328 0.40745 3.50195
10 1Z82 G3H 0.02978 0.41419 3.6036
11 1Z82 G3P 0.03435 0.41081 3.6036
12 4Q0P 0MK 0.00001733 0.40174 3.84615
13 1I2B UPG 0.000001166 0.43797 3.9604
14 1I2B USQ 0.000001166 0.43797 3.9604
15 1I2B NAD 0.000001166 0.43797 3.9604
16 2GJN FMN 0.005149 0.40718 3.96341
17 2GN3 MAN 0.02371 0.40863 3.96825
18 4E28 9MZ 0.04641 0.42321 4
19 3PLN U5P 0.01927 0.43345 4.00943
20 3SHR CMP 0.04222 0.40942 4.01338
21 3DGB MUC 0.000002676 0.40303 4.18848
22 1G8S MET 0.007398 0.46439 4.34783
23 1LGT BP3 0.000008676 0.42036 4.3771
24 2R4V GSH 0.03458 0.41677 4.45344
25 3RO7 TDR 0.000001803 0.42101 4.5283
26 1N9L FMN 0.01248 0.41593 4.58716
27 1SJW NGV 0.00001496 0.4611 4.86111
28 1MXI SAH 0.002324 0.44541 5
29 2NCD ADP 0.005192 0.46641 5.40541
30 1JQN DCO 0.00003303 0.46407 5.40541
31 3R4Z GLA 0.0137 0.43478 5.40541
32 2Q37 3AL 0.04175 0.42117 5.40541
33 1LDM NAD 0.000001896 0.40329 5.47112
34 2QLX RM4 0.03545 0.43426 5.55556
35 1BGV GLU 0.0001161 0.43276 5.70571
36 1KY8 NAP 0.000003729 0.41296 5.70571
37 4PNI KQQ 0.00789 0.40911 5.70571
38 3MAG SAH 0.004776 0.42935 6.18893
39 1V6A TRE 0.02161 0.43556 6.3253
40 3S9K CIT 0.01715 0.47669 6.77966
41 1Y42 TYR 0.01866 0.43412 6.90691
42 1O8B ABF 0.03097 0.40925 7.30594
43 1Z44 FMN 0.02821 0.40068 7.50751
44 1SS4 CIT 0.002806 0.52131 7.84314
45 1SS4 GSH 0.01181 0.49515 7.84314
46 1SJD NPG 0.00674 0.41159 7.88043
47 2F2U M77 0.004853 0.45256 8.10811
48 1TV5 ORO 0.002642 0.44901 8.10811
49 1TV5 A26 0.001742 0.43945 8.10811
50 1TV5 N8E 0.01025 0.41939 8.10811
51 3K37 BCZ 0.000002082 0.41005 8.70871
52 4NAE 1GP 0.01235 0.43522 8.88889
53 3I7V B4P 0.001229 0.47447 8.95522
54 1BDB NAD 0.000003541 0.4009 9.02527
55 1Q3Q ANP 0.0000005924 0.40672 9.30931
56 1ONX ASP 0.00006022 0.47747 10
57 4COQ SAN 0.0159 0.44732 10.1215
58 3A2Y TS5 0.01862 0.41192 10.1523
59 1PEA ACM 0.01645 0.45812 10.3896
60 2RHQ GAX 0.0111 0.40907 11.1111
61 1EDO NAP 0.0000001084 0.42662 11.4754
62 2WA4 069 0.03986 0.40719 11.7117
63 2R0N TGC 0.000008055 0.42102 12.3123
64 1YBH FAD 0.000001567 0.41704 12.3123
65 3TI8 LNV 0.0000303 0.44631 13.5135
66 3OIG NAD 0.000001753 0.40174 13.5135
67 1M9H NAD 0.000000003817 0.64379 14.0288
68 3KPE TM3 0.0207 0.44142 15.6863
69 2ZO9 MLI 0.01226 0.43214 16.2162
70 3OYZ ACO 0.0001954 0.43031 16.2162
71 3FPZ AHZ 0.000000178 0.42929 16.2162
72 1LTH NAD 0.0000004893 0.40988 16.2162
73 4IJR NDP 0.000000003093 0.58659 19.8198
74 2GJ3 FAD 0.000001089 0.41342 20.8333
75 1GXU 2HP 0.003524 0.42791 20.8791
76 2E1A MSE 0.01969 0.42872 21.3333
77 1SAY PYR 0.00000006104 0.46189 21.6216
78 2RHW C0E 0.0000001803 0.41996 21.6216
79 3NTY NAP 0.00000004075 0.58729 23.2198
80 3NTY 5P3 0.00000004533 0.58729 23.2198
81 3CV6 HXS 0.00000005176 0.58341 23.839
82 3CV6 NAP 0.0000000464 0.58341 23.839
83 3HB5 E2B 0.005108 0.41596 24.3243
84 1AFS NAP 0.00000001096 0.58149 25.0774
85 1WDA BAG 0.009902 0.44278 27.027
86 1W31 SHO 0.000003636 0.4367 27.027
87 1T26 NAI 0.0000009807 0.4253 27.027
88 1T26 GBD 0.0000009807 0.4253 27.027
89 3WG6 NDP 0.0000002182 0.53038 27.0358
90 3CV7 C2U 0.00000001489 0.60175 27.6923
91 3CV7 NAP 0.00000001324 0.60175 27.6923
92 1VBJ NAP 0.000000000245 0.62668 27.758
93 1FRB ZST 0.00000001225 0.60856 28.254
94 2WZM NA7 0.0000002229 0.47793 28.9753
95 4H8N NDP 0.0000001334 0.53882 29.3548
96 3O3R NAP 0.000000001302 0.6073 30.0633
97 1ZGD NAP 0.0000000002928 0.62976 30.7692
98 3WCZ NAP 0.000000041 0.56038 30.8442
99 3CAQ NDP 0.00000001315 0.61421 30.9816
100 1EKO I84 0.000000004888 0.62884 32.381
101 1EKO NAP 0.000000004396 0.62884 32.381
102 1W7J ADP BEF 0.002296 0.44952 32.4324
103 2BGS NDP 0.000000001822 0.61388 35.4354
104 2BP1 NDP 0.000000000003559 0.72619 38.4384
105 1VP5 NAP 0.0000000008881 0.60686 38.5906
106 3H7U NAP 0.0000000006348 0.61841 38.7387
107 3H7R NAP 0.0000000005453 0.61999 39.9399
108 3KRB NAP 0.00000000815 0.58002 40.5405
109 1GVE NAP 0.00000000002286 0.69411 40.6728
110 2C91 NAP 0.000000000004829 0.72135 40.8408
111 1YNQ NDP 0.0000000003414 0.61847 45.7413
112 1PZ1 NAP 0.000000002173 0.58774 46.2462
113 1LQA NDP 4.783e-16 0.86765 48.6486
114 1PZ0 NAP 0.000004367 0.45116 49.359
Pocket No.: 2; Query (leader) PDB : 4JTA; Ligand: NAP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4jta.bio1) has 34 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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