Receptor
PDB id Resolution Class Description Source Keywords
5C79 1.6 Å NON-ENZYME: OTHER PH DOMAIN OF ASAP1 IN COMPLEX WITH DIC4-PTDINS(4,5)P2 MUS MUSCULUS PH DOMAIN DIC4-PTDINS(4 5)P2 SIGNALING PROTEIN
Ref.: MOLECULAR BASIS FOR COOPERATIVE BINDING OF ANIONIC PHOSPHOLIPIDS TO THE PH DOMAIN OF THE ARF GAP ASAP1 STRUCTURE V. 23 1977 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL B:501;
Invalid;
none;
submit data
35.453 Cl [Cl-]
PBU B:502;
B:503;
A:800;
Valid;
Valid;
Valid;
none;
none;
none;
Kd = 7 uM
634.354 C17 H33 O19 P3 CCCC(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5C79 1.6 Å NON-ENZYME: OTHER PH DOMAIN OF ASAP1 IN COMPLEX WITH DIC4-PTDINS(4,5)P2 MUS MUSCULUS PH DOMAIN DIC4-PTDINS(4 5)P2 SIGNALING PROTEIN
Ref.: MOLECULAR BASIS FOR COOPERATIVE BINDING OF ANIONIC PHOSPHOLIPIDS TO THE PH DOMAIN OF THE ARF GAP ASAP1 STRUCTURE V. 23 1977 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5C79 Kd = 7 uM PBU C17 H33 O19 P3 CCCC(=O)OC....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 5C79 Kd = 7 uM PBU C17 H33 O19 P3 CCCC(=O)OC....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 5C79 Kd = 7 uM PBU C17 H33 O19 P3 CCCC(=O)OC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PBU; Similar ligands found: 37
No: Ligand ECFP6 Tc MDL keys Tc
1 PBU 1 1
2 DB4 0.84127 1
3 PIB 0.818182 1
4 5P5 0.818182 1
5 52N 0.753425 0.938776
6 PIO 0.753425 0.938776
7 PIF 0.644737 0.938776
8 IP9 0.641026 0.918367
9 PIZ 0.632911 0.918367
10 4PT 0.602564 0.9375
11 PII 0.576923 0.918367
12 3PI 0.571429 0.957447
13 B7N 0.517241 0.9
14 T7X 0.478723 0.9
15 IBS 0.450704 0.787234
16 PSF 0.444444 0.684211
17 44E 0.432432 0.795918
18 P5S 0.423529 0.684211
19 PD7 0.421053 0.795918
20 CN3 0.420455 0.76
21 44G 0.419753 0.764706
22 CN6 0.413793 0.76
23 7PH 0.410256 0.795918
24 6PH 0.410256 0.795918
25 3PH 0.410256 0.795918
26 LPP 0.410256 0.795918
27 CD4 0.409639 0.76
28 7P9 0.405063 0.795918
29 PEF 0.404762 0.644068
30 PTY 0.404762 0.644068
31 PEH 0.404762 0.644068
32 PEV 0.404762 0.644068
33 8PE 0.404762 0.644068
34 PGT 0.4 0.764706
35 9PE 0.4 0.644068
36 LHG 0.4 0.764706
37 PEE 0.4 0.633333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5C79; Ligand: PBU; Similar sites found: 7
This union binding pocket(no: 1) in the query (biounit: 5c79.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4R5Z PMP 0.02266 0.40644 None
2 4FC7 COA 0.04482 0.40831 2.66667
3 4FC7 NAP 0.04482 0.40831 2.66667
4 2IFW ACE PHE LYS PHE PSA LEU AAR 0.006255 0.44422 4.66667
5 5ISZ GLY ILE LEU GLY PHE VAL PHE THR LEU 0.03012 0.41401 9.18367
6 2FB3 GTP 0.04071 0.40894 35.3333
7 1UNQ 4IP 0.008183 0.40485 40.8
Pocket No.: 2; Query (leader) PDB : 5C79; Ligand: PBU; Similar sites found: 94
This union binding pocket(no: 2) in the query (biounit: 5c79.bio2) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1CLU DBG 0.02066 0.42794 None
2 3KV8 FAH 0.04113 0.42571 None
3 3SJK LYS PRO VAL LEU ARG THR ALA 0.01364 0.40014 None
4 3BEO UD1 0.03553 0.4061 1.33333
5 2WOE AR6 0.01136 0.42328 2
6 2ZRU FMN 0.02769 0.4168 2
7 5KL0 G16 0.009706 0.41284 2
8 3P7G MAN 0.005416 0.42085 2.05479
9 1TMM APC 0.02184 0.4265 2.66667
10 1TMM HHR 0.02096 0.4265 2.66667
11 3UOY FAD 0.0426 0.42453 2.66667
12 3UOY NAP 0.0426 0.42453 2.66667
13 5FRD COA 0.01234 0.42439 2.66667
14 3QXY SAM 0.01375 0.41265 2.66667
15 5USZ SKE 0.03513 0.40583 2.66667
16 4H1V GNP 0.03099 0.40099 2.71003
17 4XF6 ADP 0.01079 0.44281 3.33333
18 4XF6 INS 0.01219 0.43679 3.33333
19 4XF6 LIP 0.01219 0.43679 3.33333
20 1EBG PAH 0.006069 0.43389 3.33333
21 2AL2 2PG 0.005383 0.42984 3.33333
22 1LCK GLU GLY GLN PTR GLN PRO GLN PRO ALA 0.007037 0.42477 3.33333
23 5BO9 SIA GAL NGS 0.02007 0.42371 3.33333
24 4NFN 2KC 0.01942 0.40722 3.33333
25 2AQX ATP 0.026 0.40162 3.33333
26 2IHK CSF 0.01449 0.43324 4
27 4X9M FAD 0.01962 0.43134 4
28 1DY4 SNP 0.04732 0.42197 4
29 1RC0 KT5 0.02055 0.42162 4
30 2FTB OLA 0.0431 0.41038 4
31 3X01 AMP 0.009926 0.40435 4
32 3TTC ADP 0.03709 0.40133 4
33 5CFT 51G 0.01228 0.42618 4.66667
34 5CFT APC 0.01065 0.42618 4.66667
35 3B9O FMN 0.02432 0.40209 4.66667
36 4M0R 644 0.03035 0.4248 4.74934
37 4LNP VAL PRO PRO PRO ARG PRO PRO PRO PRO GLU 0.01448 0.40482 4.91803
38 2I0D MUT 0.02247 0.44112 5.05051
39 2V2V V12 0.0129 0.4454 5.33333
40 4ZCW 4NG 0.005036 0.43645 5.33333
41 2VUT NAD 0.009824 0.42704 5.33333
42 4B7H NDP 0.009992 0.42089 5.33333
43 3UR0 SVR 0.02615 0.41287 5.33333
44 4BKJ STI 0.02817 0.40869 5.33333
45 2OFV 242 0.04826 0.40583 5.33333
46 3RI1 3RH 0.03256 0.40419 5.33333
47 4JGP PYR 0.01285 0.40031 5.33333
48 3WV1 WHH 0.04739 0.40967 5.84795
49 4N1T 2GD 0.02639 0.41712 6
50 2WOX NDP 0.03791 0.40937 6
51 2WTX UDP 0.01877 0.43004 6.66667
52 2WTX VDO 0.01475 0.42938 6.66667
53 4YDQ ANP 0.04648 0.41607 6.66667
54 4YDQ HFG 0.04523 0.41607 6.66667
55 4F97 VDO 0.02308 0.41566 6.66667
56 2OFW ADX 0.03168 0.40041 6.66667
57 1SL4 MAN MAN MAN MAN 0.01846 0.40769 7.33333
58 5KBZ 3B2 0.04061 0.40749 7.33333
59 1GAR U89 0.03882 0.40421 7.33333
60 4IE6 UN9 0.00737 0.44627 8
61 4WQQ MAN 0.0007581 0.43501 8
62 2Q6B HR2 0.04894 0.42599 8
63 5AX9 4KT 0.01509 0.41249 8
64 4PU5 ANP 0.02147 0.41166 8
65 5UR1 YY9 0.04841 0.40047 8
66 1U59 STU 0.01418 0.4135 8.66667
67 4RHY 3QG 0.01722 0.41331 8.66667
68 1OPK P16 0.04119 0.40562 8.66667
69 4ZAH T5K 0.03481 0.40227 8.66667
70 5FAL SKT 0.02776 0.43635 9.33333
71 5FAL COA 0.02776 0.43635 9.33333
72 4XJC TTP 0.00901 0.43107 9.33333
73 4JOB TLA 0.004379 0.41146 9.33333
74 2DFV NAD 0.02231 0.4168 10
75 4L6H MTX 0.0262 0.41208 10
76 1NJF ADP 0.02792 0.40264 10
77 3T0W DIW 0.005576 0.40782 10.5691
78 1YQS BSA 0.04825 0.40603 10.6667
79 1ST0 GTG 0.04446 0.403 10.6667
80 5L4L NAP 0.04365 0.40015 10.6667
81 1N0U SO1 0.01384 0.41855 12
82 4O67 1SY 0.03821 0.40005 12
83 3QFA FAD 0.01663 0.44136 13.3333
84 5AVF TAU 0.01096 0.40692 13.3333
85 2H04 4UN 0.01844 0.40487 13.3333
86 5FM0 WAQ 0.0205 0.42258 14
87 5LNQ CAA 0.03295 0.40691 17.3333
88 1U29 I3P 0.000703 0.46829 17.8295
89 1FHX 4IP 0.003004 0.44176 17.8295
90 1T90 NAD 0.02523 0.41862 18
91 2E5V FAD 0.02953 0.42862 19.3333
92 1HGX 5GP 0.01598 0.40109 21.3333
93 1FAO 4IP 0.0004397 0.47923 31.746
94 1UPR 4IP 0.0003151 0.42959 33.3333
Pocket No.: 3; Query (leader) PDB : 5C79; Ligand: PBU; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5c79.bio2) has 4 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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