Receptor
PDB id Resolution Class Description Source Keywords
4NS0 1.8 Å NON-ENZYME: OTHER THE C2A DOMAIN OF RABPHILIN 3A IN COMPLEX WITH PI(4,5)P2 RATTUS NORVEGICUS C2 DOMAIN CALCIUM BINDING PHOSPHOLIPID BINDING RABPHILIN-SYNAPTIC EXOCYTOSIS METAL-BINDING PROTEIN TRANSPORT C-2 DFOLD EXOPHILIN-1
Ref.: STRUCTURAL INSIGHTS INTO THE CA2+ AND PI(4,5)P2 BIN MODES OF THE C2 DOMAINS OF RABPHILIN 3A AND SYNAPTO PROC.NATL.ACAD.SCI.USA 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PIO A:601;
Valid;
none;
submit data
746.566 C25 H49 O19 P3 CCCCC...
SO4 A:602;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4NS0 1.8 Å NON-ENZYME: OTHER THE C2A DOMAIN OF RABPHILIN 3A IN COMPLEX WITH PI(4,5)P2 RATTUS NORVEGICUS C2 DOMAIN CALCIUM BINDING PHOSPHOLIPID BINDING RABPHILIN-SYNAPTIC EXOCYTOSIS METAL-BINDING PROTEIN TRANSPORT C-2 DFOLD EXOPHILIN-1
Ref.: STRUCTURAL INSIGHTS INTO THE CA2+ AND PI(4,5)P2 BIN MODES OF THE C2 DOMAINS OF RABPHILIN 3A AND SYNAPTO PROC.NATL.ACAD.SCI.USA 2013
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 4NP9 - I3P C6 H15 O15 P3 [C@H]1([C@....
2 4NS0 - PIO C25 H49 O19 P3 CCCCCCCC(=....
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 4NP9 - I3P C6 H15 O15 P3 [C@H]1([C@....
2 4NS0 - PIO C25 H49 O19 P3 CCCCCCCC(=....
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 4NP9 - I3P C6 H15 O15 P3 [C@H]1([C@....
2 4NS0 - PIO C25 H49 O19 P3 CCCCCCCC(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PIO; Similar ligands found: 83
No: Ligand ECFP6 Tc MDL keys Tc
1 52N 1 1
2 PIO 1 1
3 PIF 0.873239 1
4 IP9 0.863014 0.979592
5 PIZ 0.851351 0.979592
6 PII 0.794521 0.979592
7 PBU 0.753425 0.938776
8 B7N 0.707317 0.96
9 T7X 0.651685 0.96
10 DB4 0.631579 0.938776
11 PIB 0.620253 0.938776
12 5P5 0.620253 0.938776
13 6PH 0.616438 0.857143
14 LPP 0.616438 0.857143
15 3PH 0.616438 0.857143
16 7PH 0.616438 0.857143
17 P5S 0.6125 0.736842
18 7P9 0.608108 0.857143
19 CD4 0.602564 0.82
20 PEV 0.594937 0.694915
21 8PE 0.594937 0.694915
22 PEH 0.594937 0.694915
23 PTY 0.594937 0.694915
24 PEF 0.594937 0.694915
25 PC7 0.592593 0.645161
26 6PL 0.592593 0.645161
27 PLD 0.592593 0.645161
28 HGP 0.592593 0.645161
29 LIO 0.592593 0.645161
30 HGX 0.592593 0.645161
31 PD7 0.589041 0.857143
32 PGT 0.5875 0.823529
33 9PE 0.5875 0.694915
34 PEE 0.5875 0.683333
35 LHG 0.5875 0.823529
36 PX2 0.586667 0.8
37 XP5 0.567901 0.645161
38 PIE 0.549451 0.901961
39 M7U 0.548781 0.857143
40 CN3 0.546512 0.82
41 PSF 0.54321 0.736842
42 44E 0.540541 0.857143
43 LOP 0.534091 0.683333
44 L9Q 0.534091 0.683333
45 PCW 0.533333 0.634921
46 PGW 0.52809 0.807692
47 CN6 0.523256 0.82
48 DR9 0.522222 0.807692
49 PGV 0.522222 0.807692
50 PCK 0.521739 0.615385
51 44G 0.518519 0.823529
52 CDL 0.518072 0.745098
53 P6L 0.516484 0.807692
54 PGK 0.516484 0.777778
55 DGG 0.516129 0.846154
56 OZ2 0.51087 0.807692
57 PSC 0.510417 0.634921
58 ZPE 0.505495 0.683333
59 PEK 0.5 0.683333
60 PC1 0.494253 0.606557
61 MC3 0.494253 0.606557
62 PCF 0.494253 0.606557
63 GP7 0.489583 0.683333
64 3PE 0.488372 0.627119
65 AGA 0.482759 0.788462
66 4PT 0.477778 0.882353
67 PDK 0.475728 0.61194
68 3PI 0.465909 0.9
69 DGA 0.460526 0.6
70 DDR 0.460526 0.6
71 L2C 0.460526 0.6
72 DGD 0.454545 0.709091
73 1O2 0.444444 0.690909
74 3TF 0.44 0.690909
75 P3A 0.438776 0.773585
76 SQD 0.4375 0.71875
77 1L2 0.424528 0.690909
78 EPH 0.415094 0.683333
79 NKN 0.4125 0.82
80 IBS 0.405063 0.74
81 LP3 0.404494 0.650794
82 LPC 0.404494 0.650794
83 LAP 0.404494 0.650794
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4NS0; Ligand: PIO; Similar sites found: 184
This union binding pocket(no: 1) in the query (biounit: 4ns0.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3ZW2 GLA NAG GAL FUC 0.0005088 0.50129 None
2 3ZW2 GAL FUC 0.0008896 0.47389 None
3 3ZW2 NAG GAL FUC 0.00117 0.46872 None
4 4EKV BTN 0.002202 0.45024 None
5 5M6M 7H8 0.003542 0.44703 None
6 5U98 1KX 0.01439 0.44656 None
7 5U98 VAL THR THR ASP ILE GLN VAL LYS VAL 0.009889 0.44656 None
8 5C83 4YN 0.003436 0.44626 None
9 3L5R 47X 0.02281 0.4441 None
10 4X6F 3XU 0.01076 0.44204 None
11 3RDO BTN 0.003536 0.43796 None
12 5D48 L96 0.008927 0.43564 None
13 4BX7 B4F 0.007967 0.43544 None
14 2VSL MAA LYS PRO PHE 0.005038 0.43532 None
15 1U1B PAX 0.01451 0.43442 None
16 1CLU DBG 0.02929 0.43238 None
17 2IFB PLM 0.01452 0.42871 None
18 3ZW0 FUC 0.00811 0.41667 None
19 1O44 852 0.03033 0.41616 None
20 3UW5 MAA CHG PRO 0DQ 0.009073 0.41577 None
21 5HZ9 5M8 0.02348 0.41317 None
22 1GQG DCD 0.01187 0.41292 None
23 2Z77 HE7 0.01364 0.41182 None
24 4DSU BZI 0.009501 0.41169 None
25 5M6N 7H9 0.01192 0.41118 None
26 3CM2 X23 0.01263 0.40917 None
27 4XBT 3ZQ 0.00829 0.40785 None
28 1SWG BTN 0.02044 0.40749 None
29 1P0Z FLC 0.01424 0.40524 None
30 1ZP9 ATP 0.01805 0.40444 None
31 2O4N TPV 0.0305 0.40361 None
32 2Z6D FMN 0.02342 0.40147 None
33 4U63 FAD 0.03934 0.40034 None
34 5A5W GUO 0.002245 0.4799 1.50376
35 3A7R LAQ 0.02106 0.42927 1.50376
36 1J3R 6PG 0.007236 0.4283 1.50376
37 5DEY 59T 0.01724 0.42327 1.50376
38 3TY5 ATP 0.01159 0.40803 1.69492
39 5JOG 6LT 0.0006003 0.48513 2.25564
40 1SU2 ATP 0.003744 0.44621 2.25564
41 1OFZ FUC 0.004035 0.44027 2.25564
42 2GC0 PAN 0.006186 0.43838 2.25564
43 3PQB VGP 0.02624 0.40727 2.25564
44 1Y52 BTN 0.03146 0.42056 2.38095
45 3S7O LBV 0.00312 0.47431 3.00752
46 3V8S 0HD 0.00126 0.46763 3.00752
47 4L3L 5FI 0.005903 0.44796 3.00752
48 4OTH DRN 0.01 0.4208 3.00752
49 5HCY 60D 0.04084 0.41949 3.00752
50 1KQW RTL 0.03204 0.40118 3.00752
51 5DQ8 FLF 0.0001941 0.53484 3.7594
52 3E8N VRA 0.007876 0.45616 3.7594
53 3E8N ATP 0.007876 0.45616 3.7594
54 1RYA GDP 0.007603 0.43429 3.7594
55 5A65 TPP 0.008478 0.42002 3.7594
56 4WUJ FMN 0.01174 0.41114 3.7594
57 5AYE BMA BMA 0.01846 0.40636 3.7594
58 2A5F GTP 0.02696 0.4034 3.7594
59 2AZ5 307 0.02726 0.40265 3.7594
60 2GJ3 FAD 0.005582 0.4403 4.16667
61 4K3H 1OM 0.0136 0.41948 4.23729
62 3FW4 CAQ 0.004707 0.45987 4.51128
63 4N1T 2GD 0.003978 0.45325 4.51128
64 1U6R ADP 0.002753 0.45299 4.51128
65 3A5Z KAA 0.006512 0.44251 4.51128
66 3OV6 MK0 0.0115 0.44032 4.51128
67 5UR1 YY9 0.006597 0.43795 4.51128
68 4CSD MFU 0.004591 0.43408 4.51128
69 3STD MQ0 0.006188 0.4302 4.51128
70 3G6K FAD 0.009828 0.42917 4.51128
71 3G6K POP 0.008942 0.42917 4.51128
72 3EFS BTN 0.008511 0.42878 4.51128
73 4L9I 8PR 0.004235 0.42869 4.51128
74 1GS5 NLG 0.02205 0.4225 4.51128
75 5HV0 AKG 0.01041 0.4223 4.51128
76 2WYV NAD 0.02223 0.4217 4.51128
77 5TVA COA 0.01339 0.41844 4.51128
78 3A5Y KAA 0.01646 0.41446 4.51128
79 3M8U GDS 0.02234 0.41309 4.51128
80 5MY8 RXZ 0.03984 0.40885 4.51128
81 4XGX ADP 0.02185 0.40533 4.51128
82 1MDC PLM 0.03247 0.40152 4.54545
83 4BJ8 BTN 0.003296 0.44467 4.7619
84 1EB1 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 0.0002441 0.50393 5.26316
85 5H9P TD2 0.001443 0.45571 5.26316
86 5W4W 9WG 0.009343 0.4532 5.26316
87 5I0U DCY 0.00131 0.45222 5.26316
88 5VW2 NAP 0.01731 0.44631 5.26316
89 5VW2 FDA 0.01731 0.44631 5.26316
90 3K5X P8D 0.004679 0.44352 5.26316
91 5UIU 8CG 0.006388 0.44272 5.26316
92 5VCV 1N1 0.0117 0.4383 5.26316
93 5IXJ THR 0.005436 0.43618 5.26316
94 4UWJ MYA 0.01839 0.43533 5.26316
95 4UWJ 7L5 0.01839 0.43533 5.26316
96 2I8T GDD 0.008737 0.43196 5.26316
97 5AE2 FAD 0.04717 0.42419 5.26316
98 5AE2 FYC 0.04717 0.42419 5.26316
99 5L2J 6UL 0.0375 0.42361 5.26316
100 1S4M LUM 0.01919 0.42145 5.26316
101 4QMN DB8 0.0277 0.40836 5.26316
102 2E5A LAQ 0.04296 0.40031 5.26316
103 1BHX ASP PHE GLU GLU ILE 0.0006519 0.47347 5.71429
104 2Y8L AMP 0.04779 0.4221 5.74713
105 5VAD 91Y 0.0004625 0.51829 6.01504
106 5VAD PRO 0.0001897 0.51452 6.01504
107 4YZC STU 0.003548 0.46893 6.01504
108 3RGA LSB 0.002066 0.44552 6.01504
109 3E9I XAH 0.006388 0.43712 6.01504
110 2GQS C2R 0.002987 0.43543 6.01504
111 1CTU ZEB 0.006297 0.43313 6.01504
112 5TA6 79D 0.009532 0.42706 6.01504
113 2CSN CKI 0.01194 0.4268 6.01504
114 3MVH WFE 0.01649 0.4259 6.01504
115 1CKM GTP 0.02457 0.40786 6.01504
116 4R38 RBF 0.01415 0.40703 6.01504
117 3SAO NKN 0.01457 0.40196 6.01504
118 5IH9 6BF 0.003523 0.46739 6.76692
119 3WG3 A2G GAL NAG FUC 0.001087 0.45669 6.76692
120 1TQP ATP 0.002949 0.45441 6.76692
121 3G08 FEE 0.007109 0.45367 6.76692
122 2UUU PL3 0.01517 0.44973 6.76692
123 5UKL SIX 0.004024 0.44841 6.76692
124 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.01861 0.44648 6.76692
125 2JDR L20 0.01861 0.44648 6.76692
126 2B9W FAD 0.03209 0.43556 6.76692
127 2ZMF CMP 0.0133 0.41873 6.76692
128 5F3I 5UJ 0.01976 0.41109 6.76692
129 5XLY C2E 0.009762 0.40806 6.76692
130 4EES FMN 0.01627 0.41452 6.95652
131 3RI1 3RH 0.006948 0.44411 7.5188
132 2YNE NHW 0.0301 0.42772 7.5188
133 2YNE YNE 0.0301 0.42772 7.5188
134 1H5R THM 0.013 0.40867 7.5188
135 2FLI DX5 0.02035 0.40782 7.5188
136 1FDJ 2FP 0.01188 0.40318 7.5188
137 1QO8 FAD 0.04159 0.40239 7.5188
138 1OGX EQU 0.0004983 0.49379 7.63359
139 3T2W BTN 0.001675 0.45572 8.19672
140 3VQ2 LP4 LP5 MYR DAO 0.01973 0.42968 8.27068
141 1TDF FAD 0.04346 0.41802 8.27068
142 3GD9 GLC BGC BGC BGC 0.01568 0.40381 8.27068
143 1VYF OLA 0.03462 0.40257 8.27068
144 4NS3 NAD 0.0219 0.4001 8.27068
145 4XV1 904 0.002387 0.47499 9.02256
146 2YKL NLD 0.006078 0.43296 9.02256
147 4JJJ CE6 0.03278 0.41064 9.02256
148 4WVO 3UZ 0.01547 0.40846 9.02256
149 2RJH DCS 0.002655 0.43502 9.77444
150 4FFG LBS 0.003318 0.42191 9.77444
151 1RE8 BD2 0.03533 0.40578 9.77444
152 4D4U FUC GAL NDG FUC 0.004584 0.4432 10.5263
153 5LYH 7B8 0.03138 0.41905 10.5263
154 4QAC KK3 0.01502 0.41239 10.5263
155 3EW2 BTN 0.01083 0.41002 10.5263
156 2QK4 ATP 0.01406 0.40641 10.5263
157 5JKG 6LF 0.0469 0.40629 10.5263
158 5TFZ 7BC 0.01293 0.40341 10.5263
159 1ZM1 BGC BGC BGC 0.0216 0.40322 10.5263
160 1OFD FMN 0.03217 0.4178 11.2782
161 1OFD AKG 0.03315 0.41572 11.2782
162 5G3U ITW 0.03812 0.41443 11.2782
163 4QYN RTL 0.0326 0.40368 11.2782
164 1MWH GTG 0.03682 0.40183 11.2782
165 1OGZ EQU 0.00174 0.45128 12
166 3EWK FAD 0.01139 0.42467 12.0301
167 4N70 2HX 0.01295 0.44691 12.782
168 1ZB6 GST 0.02312 0.4224 12.782
169 1OPK P16 0.0185 0.41295 12.782
170 4CS4 AXZ 0.005514 0.46333 13.5338
171 4CS4 ANP 0.004676 0.4607 13.5338
172 4OYA 1VE 0.0324 0.44037 13.5338
173 2E56 MYR 0.023 0.41481 13.5338
174 1SN0 T44 0.01319 0.40639 13.8462
175 2HRL SIA GAL SIA BGC NGA CEQ 0.002039 0.45196 14.1732
176 1N71 COA 0.01703 0.4075 15.0376
177 5LIA 6XN 0.003228 0.48872 15.7895
178 5N87 N66 0.0006114 0.50569 16.5414
179 2QZ3 XYP XYP XYP 0.007096 0.43605 16.5414
180 4WNK 453 0.006859 0.43518 18.0451
181 5HX8 66P 0.004863 0.44509 19.5489
182 4TWP AXI 0.01591 0.42587 19.5489
183 4LUT DCS 0.004233 0.43633 21.0526
184 2C49 ADN 0.006865 0.44118 24.812
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