Receptor
PDB id Resolution Class Description Source Keywords
4ZX2 1.23 Å EC: 3.1.3.16 CO-CRYSTAL STRUCTURES OF PP5 IN COMPLEX WITH 5-METHYL-7- OXABICYCLO[2.2.1]HEPTANE-2,3-DICARBOXYLIC ACID HOMO SAPIENS PROTEIN PHOSPHATASE 5 HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: CRYSTAL STRUCTURES AND MUTAGENESIS OF PPP-FAMILY SE PROTEIN PHOSPHATASES ELUCIDATE THE SELECTIVITY OF CANTHARIDIN AND NOVEL NORCANTHARIDIN-BASED INHIBITO PP5C. BIOCHEM. PHARMACOL. V. 109 14 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MRD A:505;
 Invalid;
 none;
 submit data
118.174 C6 H14 O2 C[C@H...
MPD A:504;
 Invalid;
 none;
 submit data
118.174 C6 H14 O2 C[C@@...
4TE A:503;
 Valid;
 none;
 submit data
200.189 C9 H12 O5 C[C@H...
MN A:501;
A:502;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
54.938 Mn [Mn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4ZX2 1.23 Å EC: 3.1.3.16 CO-CRYSTAL STRUCTURES OF PP5 IN COMPLEX WITH 5-METHYL-7- OXABICYCLO[2.2.1]HEPTANE-2,3-DICARBOXYLIC ACID HOMO SAPIENS PROTEIN PHOSPHATASE 5 HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: CRYSTAL STRUCTURES AND MUTAGENESIS OF PPP-FAMILY SE PROTEIN PHOSPHATASES ELUCIDATE THE SELECTIVITY OF CANTHARIDIN AND NOVEL NORCANTHARIDIN-BASED INHIBITO PP5C. BIOCHEM. PHARMACOL. V. 109 14 2016
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 families.
1 3H67 - NHC C10 H14 O5 C[C@]1([C@....
2 3H62 - NHC C10 H14 O5 C[C@]1([C@....
3 3H61 - ENL C8 H10 O5 C1C[C@@H]2....
4 3H69 - ENL C8 H10 O5 C1C[C@@H]2....
5 3H63 - NHC C10 H14 O5 C[C@]1([C@....
6 4ZX2 - 4TE C9 H12 O5 C[C@H]1C[C....
7 4ZVZ - 4TF C12 H18 O6 CCCOC[C@@H....
8 3H68 - NHC C10 H14 O5 C[C@]1([C@....
9 3H64 - ENL C8 H10 O5 C1C[C@@H]2....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 3H67 - NHC C10 H14 O5 C[C@]1([C@....
2 3H62 - NHC C10 H14 O5 C[C@]1([C@....
3 3H61 - ENL C8 H10 O5 C1C[C@@H]2....
4 3H69 - ENL C8 H10 O5 C1C[C@@H]2....
5 3H63 - NHC C10 H14 O5 C[C@]1([C@....
6 4ZX2 - 4TE C9 H12 O5 C[C@H]1C[C....
7 4ZVZ - 4TF C12 H18 O6 CCCOC[C@@H....
8 3H68 - NHC C10 H14 O5 C[C@]1([C@....
9 3H64 - ENL C8 H10 O5 C1C[C@@H]2....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 3H67 - NHC C10 H14 O5 C[C@]1([C@....
2 3H62 - NHC C10 H14 O5 C[C@]1([C@....
3 3H61 - ENL C8 H10 O5 C1C[C@@H]2....
4 3H69 - ENL C8 H10 O5 C1C[C@@H]2....
5 3H63 - NHC C10 H14 O5 C[C@]1([C@....
6 4ZX2 - 4TE C9 H12 O5 C[C@H]1C[C....
7 4ZVZ - 4TF C12 H18 O6 CCCOC[C@@H....
8 3H68 - NHC C10 H14 O5 C[C@]1([C@....
9 3H64 - ENL C8 H10 O5 C1C[C@@H]2....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 4TE; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 4TE 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: 4TE; Similar ligands found: 131
No: Ligand Similarity coefficient
1 ENL 0.9784
2 CIT 0.9372
3 YQA 0.9307
4 FLC 0.9233
5 QAS 0.9212
6 PHT 0.9211
7 NHC 0.9199
8 GZ8 0.9156
9 KLW 0.9112
10 NTM 0.9093
11 GM7 0.9050
12 LSA 0.9047
13 X1E 0.9035
14 QAT 0.9031
15 GJS 0.9024
16 9MG 0.8989
17 J01 0.8966
18 CTS 0.8950
19 FRU 0.8949
20 QIC 0.8943
21 8VN 0.8940
22 7A3 0.8940
23 VOH 0.8938
24 GUN 0.8937
25 GAL 0.8933
26 XAN 0.8930
27 8VE 0.8929
28 IPM 0.8928
29 ZZ8 0.8923
30 FA3 0.8922
31 9DG 0.8921
32 AFR 0.8905
33 SOE 0.8898
34 V6F 0.8889
35 URC 0.8876
36 GLA 0.8861
37 KDF 0.8859
38 BDF 0.8852
39 Q88 0.8851
40 OXC 0.8841
41 1LQ 0.8839
42 2EC 0.8831
43 GLC 0.8830
44 NGO 0.8829
45 0RN 0.8827
46 MFU 0.8827
47 HA7 0.8824
48 TRC 0.8819
49 ASC 0.8817
50 4HC 0.8815
51 AH8 0.8810
52 0P6 0.8810
53 PSV 0.8806
54 MAN 0.8797
55 5FN 0.8797
56 7D2 0.8793
57 SF9 0.8793
58 M1Q 0.8791
59 CBF 0.8788
60 WOO 0.8784
61 ADA 0.8781
62 A13 0.8781
63 ORO 0.8781
64 LFR 0.8779
65 EJZ 0.8778
66 MO8 0.8769
67 DBJ 0.8766
68 KIA 0.8759
69 7A2 0.8752
70 DOR 0.8746
71 FX1 0.8742
72 M3S 0.8741
73 TRA 0.8739
74 BFM 0.8738
75 NGT 0.8736
76 44V 0.8735
77 SWA 0.8734
78 D07 0.8732
79 329 0.8723
80 DQA 0.8716
81 G8M 0.8703
82 CDI 0.8702
83 FPK 0.8688
84 FOT 0.8687
85 ICT 0.8680
86 SF6 0.8679
87 N8P 0.8676
88 2PG 0.8675
89 FA1 0.8669
90 5NU 0.8654
91 IJZ 0.8643
92 AZ8 0.8641
93 ZZZ 0.8636
94 1XN 0.8633
95 B0D 0.8632
96 UEG 0.8628
97 AZA 0.8623
98 PRZ 0.8623
99 VC2 0.8617
100 K2P 0.8616
101 141 0.8614
102 AIN 0.8606
103 UNC 0.8604
104 PXL 0.8603
105 CFP 0.8602
106 MIC 0.8601
107 3DY 0.8598
108 GXL 0.8595
109 EVA 0.8594
110 A2F 0.8588
111 290 0.8587
112 GLY PRO 0.8586
113 Q24 0.8577
114 N5J 0.8577
115 GOG 0.8575
116 IGA 0.8569
117 GCB 0.8566
118 8S0 0.8565
119 Q7A 0.8564
120 LRH 0.8564
121 ES0 0.8563
122 H62 0.8562
123 MUA 0.8558
124 BTY 0.8555
125 7VJ 0.8550
126 PE0 0.8549
127 5IQ 0.8537
128 ALA PRO 0.8537
129 1LM 0.8525
130 5Q0 0.8519
131 JBH 0.8507
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ZX2; Ligand: 4TE; 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: 4zx2.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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