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Receptor
PDB id Resolution Class Description Source Keywords
6BU0 2.43 Å EC: 2.7.1.154 CRYSTAL STRUCTURE OF THE PI3KC2ALPHA C2 DOMAIN IN COMPLEX WI HOMO SAPIENS C2 DOMAIN LIPID BINDING PHOSPHOINOSITIDE PI3-KINASE TRAN
Ref.: MOLECULAR BASIS FOR MEMBRANE RECRUITMENT BY THE PX DOMAINS OF CLASS II PHOSPHOINOSITIDE 3-KINASE-C2 AL STRUCTURE V. 26 1612 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMT A:1701;
A:1703;
A:1704;
A:1702;
B:1703;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
46.025 C H2 O2 C(=O)...
IHP C:1702;
B:1702;
C:1701;
B:1701;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
660.035 C6 H18 O24 P6 C1(C(...
O4B C:1703;
Invalid;
none;
submit data
264.315 C12 H24 O6 C1COC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6BU0 2.43 Å EC: 2.7.1.154 CRYSTAL STRUCTURE OF THE PI3KC2ALPHA C2 DOMAIN IN COMPLEX WI HOMO SAPIENS C2 DOMAIN LIPID BINDING PHOSPHOINOSITIDE PI3-KINASE TRAN
Ref.: MOLECULAR BASIS FOR MEMBRANE RECRUITMENT BY THE PX DOMAINS OF CLASS II PHOSPHOINOSITIDE 3-KINASE-C2 AL STRUCTURE V. 26 1612 2018
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6BU0 - IHP C6 H18 O24 P6 C1(C(C(C(C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6BU0 - IHP C6 H18 O24 P6 C1(C(C(C(C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 6BU0 - IHP C6 H18 O24 P6 C1(C(C(C(C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: IHP; Similar ligands found: 23
No: Ligand ECFP6 Tc MDL keys Tc
1 IHP 1 1
2 I6P 1 1
3 5IP 0.652174 1
4 5MY 0.652174 1
5 IP5 0.652174 1
6 I5P 0.652174 1
7 I0P 0.608696 0.965517
8 I8P 0.6 0.965517
9 2YN 0.6 0.965517
10 I7P 0.6 0.965517
11 I4P 0.571429 1
12 5A2 0.555556 0.8
13 4WZ 0.555556 0.8
14 5A3 0.555556 0.8
15 2IP 0.545455 0.933333
16 4IP 0.538462 0.965517
17 ITP 0.52 0.933333
18 IP2 0.5 0.933333
19 I3S 0.481481 0.933333
20 I3P 0.481481 0.933333
21 I4D 0.48 0.9
22 0EJ 0.46875 0.823529
23 4WY 0.454545 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6BU0; Ligand: IHP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 6bu0.bio2) has 4 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6BU0; Ligand: IHP; Similar sites found with APoc: 222
This union binding pocket(no: 2) in the query (biounit: 6bu0.bio2) has 8 residues
No: Leader PDB Ligand Sequence Similarity
1 3ZW2 GLA NAG GAL FUC None
2 2WBP SIN None
3 2WBP ZZU None
4 3ZW2 GAL FUC None
5 3ZW2 NAG GAL FUC None
6 5UMY TNN None
7 5BU3 4W9 None
8 4Z28 BTN None
9 1OGZ EQU None
10 3EW2 BTN None
11 1NWW HPN None
12 1OFZ FUC None
13 1N5S ADL None
14 5A65 TPP None
15 3ZW0 FUC None
16 1OPB RET None
17 4BJ8 BTN None
18 1KQW RTL None
19 4UX9 ANP None
20 5ML3 DL3 None
21 5AIG VPR None
22 4GGZ BTN None
23 2HZQ STR None
24 3E8T UQ8 None
25 2QO4 CHD None
26 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU None
27 3ZXE PGZ None
28 4AZP A9M None
29 1LNM DTX None
30 3P7N FMN None
31 2YJ0 420 None
32 1F5F DHT None
33 5HZ5 65X None
34 5I8T LAC None
35 6GG9 FMN None
36 1OFZ FUL None
37 2YGO PCF None
38 1KDK DHT None
39 1OGX EQU None
40 5TFZ 7BC 1.52672
41 4CSD MFU 1.52672
42 2BS5 BGC GAL FUC 2.22222
43 6F7X MFU 2.22222
44 6HDT BTN 2.29008
45 5DJU FMN 2.29008
46 1DRY AKG 2.29008
47 1DRY AAG 2.29008
48 5FLJ QUE 2.29008
49 3WG3 A2G GAL NAG FUC 2.29008
50 5I0U DCY 2.29008
51 5AYT L6Y 2.29008
52 3QRC SCR 2.29008
53 1KGI T4A 2.3622
54 4EES FMN 2.6087
55 5Y72 DST 3.05344
56 2OG7 SIN 3.05344
57 3PFG SAM 3.05344
58 3PFG TLO 3.05344
59 2ARC ARA 3.05344
60 1QIN GIP 3.05344
61 1ZT1 PHE GLU ALA ASN GLY ASN LEU ILE 3.05344
62 2A4W BLM 3.05344
63 1Q23 FUA 3.05344
64 1GQG DCD 3.05344
65 4L9I 8PR 3.05344
66 5FPX GLY SER SER HIS HIS HIS HIS HIS 3.53982
67 1ZP9 ATP 3.81679
68 4AZW ATP 3.81679
69 5ODY 9SK 3.81679
70 6A1G 9OL 3.81679
71 5DQ8 FLF 3.81679
72 3VPD ANP 3.81679
73 4OMJ 2TX 3.81679
74 4TW7 37K 3.90625
75 5JZI LYS LEU VAL ALA LEU GLY ILE ASN ALA VAL 4
76 4YZC STU 4.58015
77 3N0Y APC 4.58015
78 4IAW LIZ 4.58015
79 5G3U ITW 4.58015
80 4B1M FRU FRU 4.58015
81 3SAO NKN 4.58015
82 1OS1 PYR 4.58015
83 1OS1 ATP 4.58015
84 3KAL ADP 4.58015
85 4F7E 0SH 4.58015
86 4JH6 FCN 4.58015
87 3TM0 B31 4.58015
88 3TM0 ANP 4.58015
89 5I60 67W 4.58015
90 5GLT BGC GAL NAG GAL 4.58015
91 4MIB 28M 4.58015
92 2FLI DX5 4.58015
93 1EWJ BLM 4.7619
94 4WO4 JLS 5.34351
95 2Z77 HE7 5.34351
96 4XF6 LIP 5.34351
97 4XF6 ADP 5.34351
98 4XF6 INS 5.34351
99 6F6J SIN 5.34351
100 6F6J CUW 5.34351
101 4G31 0WH 5.34351
102 1F52 ADP 5.34351
103 4QXB OGA 5.34351
104 3ZXR P3S 5.34351
105 3ZXR IQ1 5.34351
106 1HYH NAD 5.34351
107 3B00 16A 5.34351
108 2Y6Q I7T 5.34351
109 4OJ8 2TQ 5.34351
110 4OJ8 AKG 5.34351
111 5YF9 NIO 5.34351
112 5TO8 7FM 5.34351
113 1D6H COA 5.34351
114 1NX4 AKG 5.34351
115 4HMT FMN 5.34351
116 4HMT NNV 5.34351
117 3T2W BTN 5.7377
118 4EKV BTN 6.10687
119 5LI1 ANP 6.10687
120 6MPT C30 6.10687
121 2V0U FMN 6.10687
122 2AG4 LP3 6.10687
123 2AG4 OLA 6.10687
124 2WSA 646 6.10687
125 2WSA MYA 6.10687
126 4IJP 1EH 6.10687
127 4J7Q B7N 6.10687
128 4QYN RTL 6.10687
129 3FW4 CAQ 6.10687
130 2BPM 529 6.10687
131 4WVW SLT 6.10687
132 2WPU KYT 6.10687
133 4MO4 ACP 6.10687
134 2GJ5 VD3 6.10687
135 4CYI ATP 6.10687
136 4BX7 B4F 6.25
137 2F01 BTN 6.29921
138 2F01 BTQ 6.29921
139 2QIE 8CS 6.49351
140 4M26 SIN 6.87023
141 4M26 ZZU 6.87023
142 4HK8 XYP XYP XYP XYP XYP XYP 6.87023
143 2JLD AG1 6.87023
144 4JJJ CE6 6.87023
145 4NW6 2NS 6.87023
146 2ZSC BTN 6.87023
147 4M26 AKG 6.87023
148 1AJ0 PH2 6.87023
149 1AJ0 SAN 6.87023
150 2Z7R STU 6.87023
151 3PUR 2HG 6.87023
152 4D4U FUC GAL NDG FUC 7.63359
153 4FFG LBS 7.63359
154 4D4U FUC GAL NAG 7.63359
155 5EO8 TFU 7.63359
156 5SVV FMN 7.63359
157 4D4U FUC GAL 7.63359
158 4D52 GXL 7.63359
159 4D52 GIV 7.63359
160 3QUZ QUV 7.63359
161 5OMY 9YE 7.63359
162 6E08 NAP 7.63359
163 4JNJ BTN 7.82609
164 3RGA ILD 8.39695
165 3RUG DB6 8.39695
166 6BXI ANP 8.39695
167 3RGA LSB 8.39695
168 2PYW ADP 8.39695
169 5D48 L96 8.39695
170 1WBI BTN 8.52713
171 3E85 BSU 9.16031
172 5HCF BGC 9.16031
173 2B9J ADP 9.92366
174 2B9I ADP 9.92366
175 5NBP BGC BGC BGC 9.92366
176 1BHX ASP PHE GLU GLU ILE 10.4762
177 5J75 6GQ 10.687
178 5TZO 7V7 10.687
179 1T27 PCW 10.687
180 4BPZ GLC BGC BGC 10.687
181 5IXH OTP 10.687
182 4P25 FUC GAL NAG FUC 10.687
183 4QM9 CYS 10.687
184 2WKQ FMN 11.4504
185 4YDQ ANP 11.4504
186 4YDQ HFG 11.4504
187 5XIJ 873 11.4504
188 5XIJ ANP 11.4504
189 4NZN 2OU 11.4504
190 4NZN ANP 11.4504
191 1AKV FMN 11.4504
192 4N70 2HX 11.4504
193 5HV0 AKG 12.2137
194 2QF7 COA 12.2137
195 1J3R 6PG 12.9771
196 5U98 1KX 12.9771
197 3KB9 BTM 12.9771
198 3VQ2 LP4 LP5 MYR DAO 12.9771
199 5N0L ILE 13.7405
200 1NYW DAU 13.7405
201 5B09 4MX 14.4231
202 5VAD PRO 14.5038
203 5VAD 91Y 14.5038
204 2GC0 PAN 15.2672
205 4R38 RBF 15.2672
206 5ISZ GLY ILE LEU GLY PHE VAL PHE THR LEU 15.2672
207 1M5W DXP 16.0305
208 2PR5 FMN 16.0305
209 4BVA T3 16.7939
210 2YNE YNE 18.3206
211 2YNE NHW 18.3206
212 1VA6 P2S 18.3206
213 1VA6 ADP 18.3206
214 1VJO PLP 18.3206
215 2JIG PD2 19.084
216 1TQP ATP 19.084
217 1KJM ALA GLN PHE SER ALA SER ALA SER ARG 19.084
218 1UNB PN1 19.8473
219 1UNB AKG 19.8473
220 5XS3 VAL ARG SER ARG ARG CYS LEU ARG LEU 19.8473
221 1I82 BGC BGC 22.9008
222 4WZ8 3W7 23.6641
Pocket No.: 3; Query (leader) PDB : 6BU0; Ligand: IHP; 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: 6bu0.bio3) has 3 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6BU0; Ligand: IHP; Similar sites found with APoc: 37
This union binding pocket(no: 4) in the query (biounit: 6bu0.bio3) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 2CM4 RCL None
2 1KJ1 MAN None
3 5B6D C5P None
4 4XQA 423 1.52672
5 4IAE 1DX 2.29008
6 3V8S 0HD 2.29008
7 4ZU4 4TG 2.29008
8 4HWS 1B3 2.29008
9 6GBV FMN 3.81679
10 1ZXM ANP 3.81679
11 4MNS 2AX 4.58015
12 4Q0P 0MK 4.58015
13 3H5N ATP 4.58015
14 1SES AHX 4.58015
15 4J36 FAD 5.34351
16 2XMY CDK 5.34351
17 2Q0D ATP 5.34351
18 5KD6 6C7 5.34351
19 5XIO HFG 5.34351
20 1Y0G 8PP 5.34351
21 1URX AAL GAL AAL GLA 6.10687
22 5DKK FMN 6.2069
23 5H9Y BGC BGC BGC BGC BGC 6.87023
24 1EB1 ASP TYR GLU PRO ILE PRO GLU GLU ALA PHE 7.63359
25 2HNK SAH 7.63359
26 5DRB 5FJ 9.16031
27 2IFB PLM 9.16031
28 2WA4 069 9.16031
29 2CYE COA 9.92366
30 4WW7 AMP 10.687
31 1REQ DCA 11.4504
32 3IAL PR8 12.2137
33 3MF2 AMP 12.9771
34 1WLE SRP 12.9771
35 3LVW GSH 15.2672
36 4D06 NAR 16.0305
37 1O44 852 25
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