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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 286 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 209 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 174 families.
1 4JTA - 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 : 4JTA; Ligand: NAP; Similar sites found with APoc: 150
This union binding pocket(no: 1) in the query (biounit: 4jta.bio2) has 34 residues
No: Leader PDB Ligand Sequence Similarity
1 3TAO PGH 1.87266
2 2O66 FLC 2.22222
3 1ZTH ADP 2.71318
4 5EOO CIT 3.01887
5 5LNW HG3 3.16456
6 4KCT PYR 3.3033
7 1DQX BMP 3.37079
8 3AB4 LYS 3.37079
9 2Y91 98J 3.39623
10 2HBL AMP 3.41463
11 1OFZ FUC 3.52564
12 4C2C ALA ALA ALA 3.6036
13 5A04 BGC 3.6036
14 1Z82 G3H 3.6036
15 1Z82 G3P 3.6036
16 4XWM CBI 3.9039
17 2GJN FMN 3.96341
18 5GJO PLP 4.06091
19 4F8L AES 4.13793
20 4I9A NCN 4.16667
21 3GLC R5P 4.40678
22 2R4V GSH 4.45344
23 1H3F TYE 4.5045
24 1FX8 BOG 4.62633
25 4UFH GIF 4.8048
26 3W5N RAM 4.8048
27 4USI AKG 5.19481
28 5NM7 GLY 5.26316
29 1X8X TYR 5.2795
30 5NNS AKR 5.33333
31 3R4Z GLA 5.40541
32 3UG4 AHR 5.40541
33 4UTU LRY 5.40541
34 4UTW RFW 5.40541
35 5EXK MET 5.43807
36 1LK7 DER 5.67686
37 3UCJ AZM 5.72687
38 2FT0 ACO 5.95745
39 5TDF ADE 6.00601
40 1V7Z CRN 6.15385
41 6FYJ MYR 6.17577
42 5N9X THR 6.30631
43 1WOQ BGC 6.36704
44 4BI7 PGA 6.61479
45 3FDZ DG2 6.61479
46 3ZW0 FUC 6.89655
47 3ZW2 NAG GAL FUC 6.89655
48 3VGL BGC 6.90691
49 2Z3U CRR 6.90691
50 5TCI MLI 6.90691
51 1DBT U5P 7.11297
52 1TL2 NDG 7.20339
53 5ZA2 NXL 7.20721
54 2F6U CIT 7.26496
55 1O8B ABF 7.30594
56 4BQS K2Q 7.38636
57 1Z44 FMN 7.50751
58 3Q8U ADP 7.64331
59 5N26 CPT 7.69231
60 5AHN IMP 7.80781
61 3RS8 ALA TRP LEU PHE GLU ALA 7.80781
62 2F2U M77 8.10811
63 6E1Q CFA 8.10811
64 6H45 QEI 8.10811
65 4JEJ 1GP 8.19672
66 1QH9 LAC 8.62069
67 4W6Z ETF 8.70871
68 4K91 SIN 8.70871
69 1TLG GAL 8.8
70 4NAE 1GP 8.88889
71 3I7V B4P 8.95522
72 3HYK A3P 9.01639
73 3UEC ALA ARG TPO LYS 9.58904
74 4YMZ 13P 9.96016
75 1KC7 PPR 10.1167
76 5HV7 RBL 10.8108
77 1RRC ADP 10.8108
78 4A38 BZS 10.8108
79 6GW4 CHO 11.4007
80 3EXS 5RP 11.7647
81 1CEB AMH 12.5
82 2W5P CL8 12.7517
83 3H0L ADP 12.766
84 1SW0 PGA 12.9032
85 6GVZ CHO 13.1148
86 4RW3 IPD 13.5135
87 5F7U GLC GLC 13.5135
88 1QPR PPC 13.5135
89 1M9H NAD 14.0288
90 3ESS 18N 16.087
91 4J51 N75 16.2162
92 2A19 ANP 16.2162
93 5TVM PUT 16.4706
94 1PVC ILE SER GLU VAL 18.4502
95 4IJR NDP 19.8198
96 6BVE PGA 21.6216
97 6F7X MFU 21.6216
98 4CSD MFU 21.6216
99 2EW5 Y12 21.6216
100 1CFV E3G 21.8487
101 6FA4 D1W 22.5434
102 3NTY NAP 23.2198
103 3NTY 5P3 23.2198
104 3CV6 HXS 23.839
105 3CV6 NAP 23.839
106 5FUI APY 24.2424
107 3B0P FMN 24.3243
108 5OCG 9R5 24.3386
109 1ZQ5 NAP 24.4582
110 1ZQ5 E04 24.4582
111 5UXF 2BA 24.9249
112 1AFS NAP 25.0774
113 1MAR NAP 25.0794
114 1MAR ZST 25.0794
115 5AZ1 NDP 25.2252
116 1MI3 NAD 26.7081
117 1O6B ADP 27.027
118 5EYW PGA 27.027
119 3ALT MLB 27.027
120 3WG6 NDP 27.0358
121 3CV7 NAP 27.6923
122 3CV7 C2U 27.6923
123 1VBJ NAP 27.758
124 1FRB ZST 28.254
125 2WZM NA7 28.9753
126 4H8N NDP 29.3548
127 1ZUA TOL 29.9685
128 1ZUA NAP 29.9685
129 3O3R NAP 30.0633
130 1ZGD NAP 30.7692
131 3WCZ NAP 30.8442
132 3CAQ NDP 30.9816
133 1EKO I84 32.381
134 1EKO NAP 32.381
135 2BGS NDP 35.4354
136 5Z6T NAP 35.7357
137 2BP1 NDP 38.4384
138 5ZCM NDP DTT 38.4384
139 1VP5 NAP 38.5906
140 3H7U NAP 38.7387
141 3H7R NAP 39.9399
142 3KRB NAP 40.5405
143 1GVE NAP 40.6728
144 2C91 NAP 40.8408
145 2C91 TLA 40.8408
146 5JH2 A2P 40.9677
147 1YNQ NDP 45.7413
148 1PZ1 NAP 46.2462
149 1LQA NDP 48.6486
150 1PZ0 NAP 49.359
Pocket No.: 2; Query (leader) PDB : 4JTA; Ligand: NAP; 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: 4jta.bio2) has 34 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4JTA; Ligand: NAP; 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: 4jta.bio2) has 34 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4JTA; Ligand: NAP; 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: 4jta.bio2) has 34 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4JTA; Ligand: NAP; Similar sites found with APoc: 24
This union binding pocket(no: 5) in the query (biounit: 4jta.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
1 1GVF PGH 2.44755
2 3ITA AIC 2.55682
3 3AI8 HNQ 2.73438
4 3KIF GDL 3.77358
5 2YN4 39J 3.81356
6 1KW6 BPY 4.45205
7 5K1F IMP 4.5045
8 1M0S CIT 5.02283
9 2BTM PGA 5.15873
10 3VPD CIT 5.33808
11 5NE2 DGL 6.47482
12 1IZO PAM 6.95444
13 1Z48 FMN 7.50751
14 2VCN ISZ 7.66284
15 1RL4 BRR 7.97872
16 1P77 ATR 8.08823
17 1YID ATP 8.54701
18 3RK0 AMP 10.1266
19 1GPM AMP 10.8949
20 1FDJ 13P 13.5135
21 3T3Z 9PL 13.5135
22 2DC1 CIT 13.5593
23 1VRP ADP 16.2162
24 2UVO NAG 21.6216
Pocket No.: 6; Query (leader) PDB : 4JTA; Ligand: NAP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4jta.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4JTA; Ligand: NAP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 4jta.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4JTA; Ligand: NAP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 4jta.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
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