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Receptor
PDB id Resolution Class Description Source Keywords
3LJU 1.7 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF FULL LENGTH CENTAURIN ALPHA-1 BOUND WIT GROUP OF PIP3 HOMO SAPIENS STRUCTURAL GENOMICS CONSORTIUM GAP GTPASE ACTIVATION SGCBINDING NUCLEUS PHOSPHOPROTEIN ZINC-FINGER HYDROLASE AC
Ref.: PHOSPHORYLATION-INDEPENDENT DUAL-SITE BINDING OF TH DOMAIN OF KIF13 MEDIATES PHOSPHOINOSITIDE TRANSPORT CENTAURIN ALPHA1. PROC.NATL.ACAD.SCI.USA V. 107 20346 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
IP9 X:371;
X:372;
Valid;
Valid;
none;
none;
submit data
826.546 C25 H50 O22 P4 CCCCC...
ZN X:401;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3LJU 1.7 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF FULL LENGTH CENTAURIN ALPHA-1 BOUND WIT GROUP OF PIP3 HOMO SAPIENS STRUCTURAL GENOMICS CONSORTIUM GAP GTPASE ACTIVATION SGCBINDING NUCLEUS PHOSPHOPROTEIN ZINC-FINGER HYDROLASE AC
Ref.: PHOSPHORYLATION-INDEPENDENT DUAL-SITE BINDING OF TH DOMAIN OF KIF13 MEDIATES PHOSPHOINOSITIDE TRANSPORT CENTAURIN ALPHA1. PROC.NATL.ACAD.SCI.USA V. 107 20346 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 3LJU - IP9 C25 H50 O22 P4 CCCCCCCC(=....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 3LJU - IP9 C25 H50 O22 P4 CCCCCCCC(=....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 3LJU - IP9 C25 H50 O22 P4 CCCCCCCC(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: IP9; Similar ligands found: 95
No: Ligand ECFP6 Tc MDL keys Tc
1 IP9 1 1
2 PIZ 0.985507 1
3 PIO 0.863014 0.979592
4 52N 0.863014 0.979592
5 PIF 0.821918 0.979592
6 PII 0.77027 0.959184
7 B7N 0.707317 0.94
8 PBU 0.641026 0.918367
9 LPP 0.616438 0.875
10 3PH 0.616438 0.875
11 7PH 0.616438 0.875
12 6PH 0.616438 0.875
13 F57 0.616438 0.875
14 T7X 0.615385 0.94
15 7P9 0.608108 0.875
16 CD4 0.602564 0.836735
17 PIB 0.6 0.918367
18 5P5 0.6 0.918367
19 8PE 0.594937 0.706897
20 PEH 0.594937 0.706897
21 PTY 0.594937 0.706897
22 PEV 0.594937 0.706897
23 PEF 0.594937 0.706897
24 PC7 0.592593 0.655738
25 6PL 0.592593 0.655738
26 HGX 0.592593 0.655738
27 LIO 0.592593 0.655738
28 HGP 0.592593 0.655738
29 PLD 0.592593 0.655738
30 P5S 0.592593 0.719298
31 DB4 0.589744 0.918367
32 PD7 0.589041 0.875
33 9PE 0.5875 0.706897
34 LHG 0.5875 0.803922
35 PGT 0.5875 0.803922
36 PEE 0.5875 0.694915
37 PX2 0.586667 0.816327
38 PX8 0.586667 0.816327
39 D21 0.567901 0.857143
40 XP5 0.567901 0.655738
41 4PT 0.564706 0.9
42 L9Q 0.551724 0.694915
43 LOP 0.551724 0.694915
44 6OU 0.551724 0.694915
45 PCW 0.550562 0.645161
46 PIE 0.549451 0.882353
47 M7U 0.548781 0.875
48 CN3 0.546512 0.836735
49 D3D 0.545455 0.788462
50 PGW 0.545455 0.788462
51 44E 0.540541 0.875
52 PGV 0.539326 0.788462
53 DR9 0.539326 0.788462
54 P6L 0.533333 0.788462
55 TGL 0.528571 0.604167
56 P50 0.527473 0.719298
57 OZ2 0.527473 0.788462
58 PSF 0.52439 0.719298
59 CN6 0.523256 0.836735
60 ZPE 0.522222 0.694915
61 PCK 0.521739 0.625
62 44G 0.518519 0.803922
63 CDL 0.518072 0.76
64 PGK 0.516484 0.759259
65 DGG 0.516129 0.826923
66 MC3 0.511628 0.616667
67 PC1 0.511628 0.616667
68 PCF 0.511628 0.616667
69 PSC 0.510417 0.645161
70 3PE 0.505882 0.637931
71 GP7 0.505263 0.694915
72 PEK 0.484211 0.694915
73 AGA 0.482759 0.769231
74 3PI 0.482759 0.918367
75 L9R 0.478723 0.606557
76 POV 0.478723 0.606557
77 PDK 0.475728 0.621212
78 DGA 0.460526 0.612245
79 L2C 0.460526 0.612245
80 FAW 0.460526 0.612245
81 DDR 0.460526 0.612245
82 1O2 0.459184 0.672727
83 3TF 0.454545 0.672727
84 DGD 0.454545 0.690909
85 P3A 0.453608 0.754717
86 EPH 0.442308 0.694915
87 SQD 0.4375 0.703125
88 DLP 0.425743 0.606557
89 1L2 0.424528 0.672727
90 GGD 0.418182 0.678571
91 NKO 0.4125 0.836735
92 NKN 0.4125 0.836735
93 LAP 0.404494 0.66129
94 LPC 0.404494 0.66129
95 LP3 0.404494 0.66129
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3LJU; Ligand: IP9; Similar sites found with APoc: 165
This union binding pocket(no: 1) in the query (biounit: 3lju.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 5GJO PLP 1.03627
2 1QD1 FON 1.23077
3 2NVA PL2 1.34409
4 2I7N ACO 1.38889
5 5YJI SAH 1.40845
6 5YJI 8WO 1.40845
7 2E5A LAQ 1.44092
8 5O42 NAD 1.45985
9 5O42 BGC 1.45985
10 5O42 9JW 1.45985
11 1WOQ BGC 1.49813
12 3GD4 FAD 1.5544
13 2OO0 PLP 1.5544
14 3TN7 NJP 1.55642
15 5WQP NCA 1.7094
16 2WQP WQP 1.7192
17 3OZV ECN 1.81347
18 3OZV FAD 1.81347
19 5JFL NAD 1.81347
20 5GXU FAD 1.81347
21 1Q3Q ANP 1.81347
22 4UX9 ANP 1.92308
23 6EOZ 58K 1.94805
24 4FN4 NAD 1.9685
25 1U5R ATP 2.01149
26 4UTG ANP 2.02312
27 3PP0 03Q 2.07101
28 5VN0 FAD 2.07254
29 2QE0 NAP 2.07254
30 4I9B NAD 2.07254
31 5LRT ADP 2.07254
32 4C5N ACP 2.17391
33 4C5N PXL 2.17391
34 1FDJ 2FP 2.20386
35 5T8U LPA 2.22222
36 1RKX NAD 2.2409
37 5LI1 ANP 2.25989
38 3HDY GDU 2.33161
39 3EYA TDP 2.33161
40 1UWK URO 2.33161
41 1UWK NAD 2.33161
42 2OOR TXP 2.34375
43 5AG3 3EB 2.35294
44 2JL1 NAP 2.43902
45 1WMA AB3 2.53623
46 1WMA NDP 2.53623
47 3HF3 FMN 2.5788
48 6MVU K4V 2.59067
49 4ZUL UN1 2.59067
50 4UUG PXG 2.71084
51 3F8D FAD 2.78638
52 3O3R NAP 2.8481
53 3HQP ATP 2.84974
54 3NJV RAM GTR RAM GTR RAM GTR 2.84974
55 1O9J NAD 2.84974
56 3ANP DAO 2.94118
57 3HY3 10F 2.95567
58 2WPB ZZI 2.96053
59 4PO2 ASN ARG LEU LEU LEU THR GLY 2.97872
60 1E6W NAD 3.07692
61 4YKG NAD 3.10881
62 4YKG FAD 3.10881
63 4A0M NAD 3.10881
64 4IOK ADP 3.10881
65 2ZMF CMP 3.1746
66 1PNF NDG NAG 3.18471
67 2C29 DQH 3.2641
68 2C29 NAP 3.2641
69 1FEC FAD 3.36788
70 1U1I NAD 3.36788
71 1KY8 NAP 3.36788
72 2TPS TPS 3.52423
73 4Z3E GAL NGA GLA BGC GAL 3.53535
74 3JSX FAD 3.663
75 3JSX CC2 3.663
76 4R4U COA 3.80623
77 1OVD ORO 3.85852
78 1OVD FMN 3.85852
79 1FL2 FAD 3.87097
80 3RJ5 NAD 3.88601
81 2F5Z FAD 3.88601
82 6CGD GNP 3.93443
83 6CGD AKN 3.93443
84 2PT9 2MH 4.04984
85 3AY6 BGC 4.08922
86 3AY6 NAI 4.08922
87 1IY8 NAD 4.11985
88 2WLG SOP 4.18605
89 4KBA 1QM 4.22961
90 1IXE COA 4.24403
91 5K21 6QF 4.25532
92 3ZV6 NAD 4.27046
93 3ZV6 4HB 4.27046
94 1MFI FHC 4.38596
95 5XWV 8H6 4.43548
96 1UU6 BGC BGC BGC BGC 4.46429
97 2DTX BMA 4.54545
98 2I7C AAT 4.59364
99 3VZ3 NAP 4.66321
100 4IPE ANP 4.92228
101 2NYA MGD 4.92228
102 4BMO FMN 5.04202
103 2Q0L FAD 5.14469
104 3QWI NAP 5.18518
105 3T4L ZEA 5.18518
106 5OKT 9XK 5.41401
107 1I9Z 2IP 5.44041
108 5FFF NAP 5.44747
109 5FFF 5XC 5.44747
110 4OJ8 2TQ 5.46075
111 4OJ8 AKG 5.46075
112 2FTB OLA 5.6
113 5N5S NAP 5.69948
114 5WGR PM7 5.69948
115 2OBF SAH 5.88235
116 4NST ADP 5.97015
117 6C8X BVR 6.06061
118 4EFH ADP 6.06061
119 2RH4 EMO 6.13718
120 3VPH OXM 6.45161
121 3VPH NAD 6.45161
122 2HQM FAD 6.47668
123 1Q20 PLO 6.68896
124 1Q20 A3P 6.68896
125 5GWT SIN 6.83453
126 3WB0 FEG 7.22892
127 4BG1 IVL 7.25389
128 4BG1 OGA 7.25389
129 1QSC ACE TYR PRO ILE GLN GLU THR 7.32984
130 5HZ5 65X 7.46269
131 3HUN ZZ7 7.51295
132 5KBZ 3B2 7.77202
133 4YAG NAI 8.99654
134 2CDU FAD 9.06736
135 1GTE FMN 9.06736
136 1GTE IUR 9.06736
137 1FDQ HXA 9.16031
138 2YVJ FAD 9.17431
139 5OJI NAP 9.23077
140 5OJI ISN 9.23077
141 5EIN NAP 9.25926
142 4WB7 ATP 9.32642
143 2WOX NDP 9.58549
144 3VZS CAA 9.72763
145 1OFD FMN 9.84456
146 4WB6 ATP 10.2857
147 2QCS ANP 10.2857
148 3FHI ANP 10.2857
149 4BFM ANP 10.479
150 1B55 4IP 10.6509
151 1UNQ 4IP 11.2
152 2FR1 NDP 11.399
153 4CQM NAP 11.8852
154 5U5N NAD 14.3369
155 5JIC ADP 14.652
156 5JIC N7E 14.652
157 1W1G 4PT 17.2185
158 2TPI ILE VAL 20.6897
159 2AE2 NAP 21.1538
160 2AE2 PTO 21.1538
161 1FHW I5P 21.7054
162 1FHX 4IP 21.7054
163 1FAO 4IP 22.2222
164 1UPR 4IP 34.9594
165 1U29 I3P 39.5349
Pocket No.: 2; Query (leader) PDB : 3LJU; Ligand: IP9; Similar sites found with APoc: 48
This union binding pocket(no: 2) in the query (biounit: 3lju.bio1) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 4LZJ 22H 0.990099
2 5K8P 6R8 1.5544
3 2D4V NAD 1.81347
4 2E7Z MGD 1.81347
5 5F2K SAH 1.90217
6 5F2K OCA 1.90217
7 2FAH MLA 2.07254
8 4QN7 G39 2.07254
9 1KOR SIN 2.33161
10 1KOR ARG 2.33161
11 1KOR ANP 2.33161
12 3LL5 ADP 2.40964
13 3TIC ZMR 2.59067
14 3JRX S1A 2.59067
15 2BKK ADP 2.65152
16 1U3U NAD 2.94118
17 1U3U BNF 2.94118
18 2PTZ PAH 3.00926
19 1F06 NDP 3.125
20 1F06 2NP 3.125
21 4HZX G39 3.36788
22 3JQ9 AX1 3.47222
23 4CM8 IZ9 3.47222
24 5JDC 6JP 3.47222
25 4CMI M4V 3.47222
26 3RFV NAI 3.74532
27 6FKW PQQ 3.88601
28 4B7J G39 3.88601
29 4OOE FOM 4.14508
30 4OOE NDP 4.14508
31 5K8B PDG 4.40415
32 2AL2 2PG 4.40415
33 2NP9 YE1 4.66321
34 1W96 S1A 4.66321
35 2IYF UDP 4.92228
36 1OFU GDP 5.04202
37 5XDT GDP 5.19481
38 1VJO PLP 5.44041
39 2NZ2 CIR 5.44041
40 2RHO GSP 5.53846
41 3MEH THP 5.59441
42 6GL8 F3Q 8.13953
43 1RQ2 CIT 8.63874
44 1V1A KDG 9.38511
45 1GSA GSH 9.49367
46 4B7X NAP 9.52381
47 1LRW PQQ 10.8434
48 1D1T NAD 15.2815
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