Receptor
PDB id Resolution Class Description Source Keywords
5A66 2.05 Å EC: 3.6.1.3 CRYSTAL STRUCTURE OF ATTTM3 IN COMPLEX WITH TRIPOLYPHOSPHATE AND MANGANESE ION (FORM A) ARABIDOPSIS THALIANA HYDROLASE INORGANIC POLYPHOSPHATE TRIPOLYPHOSPHATE TRIPHOTUNNEL METALLOENZYME
Ref.: STRUCTURAL DETERMINANTS FOR SUBSTRATE BINDING AND C IN TRIPHOSPHATE TUNNEL METALLOENZYMES. J.BIOL.CHEM. V. 290 23348 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EDO A:1101;
B:1101;
A:1102;
A:1103;
A:1104;
B:1102;
B:1100;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
MN A:1001;
B:1001;
Part of Protein;
Part of Protein;
none;
none;
submit data
54.938 Mn [Mn+2...
3PO A:1000;
B:1000;
Valid;
Valid;
none;
none;
submit data
257.955 H5 O10 P3 OP(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5A67 1.3 Å EC: 3.6.1.3 CRYSTAL STRUCTURE OF ATTTM3 IN COMPLEX WITH TRIPOLYPHOSPHATE MANGANESE ION (FORM B) ARABIDOPSIS THALIANA HYDROLASE INORGANIC POLYPHOSPHATE TRIPOLYPHOSPHATE TRIPHOTUNNEL METALLOENZYME
Ref.: STRUCTURAL DETERMINANTS FOR SUBSTRATE BINDING AND C IN TRIPHOSPHATE TUNNEL METALLOENZYMES. J.BIOL.CHEM. V. 290 23348 2015
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 5A5Y - 3PO H5 O10 P3 OP(=O)(O)O....
2 5A67 - 3PO H5 O10 P3 OP(=O)(O)O....
3 5A66 - 3PO H5 O10 P3 OP(=O)(O)O....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5A5Y - 3PO H5 O10 P3 OP(=O)(O)O....
2 5A67 - 3PO H5 O10 P3 OP(=O)(O)O....
3 5A66 - 3PO H5 O10 P3 OP(=O)(O)O....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 5A5Y - 3PO H5 O10 P3 OP(=O)(O)O....
2 5A67 - 3PO H5 O10 P3 OP(=O)(O)O....
3 5A66 - 3PO H5 O10 P3 OP(=O)(O)O....
4 6YP4 - GCP C11 H18 N5 O13 P3 c1nc2c(n1[....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 3PO; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 3PO 1 1
2 6YW 0.764706 1
3 9PI 0.764706 1
4 PPV 0.6 1
5 PIS 0.5 0.84
6 P22 0.44 0.75
Similar Ligands (3D)
Ligand no: 1; Ligand: 3PO; Similar ligands found: 123
No: Ligand Similarity coefficient
1 PPK 0.9999
2 0CG 0.9314
3 P23 0.9305
4 GVM 0.9272
5 5LD 0.9162
6 DII 0.9156
7 MAH 0.9107
8 FM4 0.9105
9 M44 0.9091
10 43W 0.9070
11 5DL 0.9058
12 HBU 0.9044
13 0CN 0.9036
14 PC 0.9032
15 152 0.9015
16 DEZ 0.9014
17 DER 0.9001
18 IPE 0.8983
19 FLC 0.8981
20 0FA 0.8975
21 SIF 0.8955
22 7UC 0.8940
23 DXP 0.8938
24 LX1 0.8937
25 TPO 0.8929
26 BGT 0.8928
27 E4P 0.8927
28 LUQ 0.8915
29 DI9 0.8903
30 NSB 0.8880
31 210 0.8877
32 TRC 0.8861
33 CIT 0.8858
34 M75 0.8855
35 SG3 0.8851
36 3PG 0.8839
37 CDI 0.8837
38 A5P 0.8834
39 3S4 0.8820
40 MEV 0.8819
41 KPC 0.8817
42 DG2 0.8815
43 RES 0.8810
44 3HG 0.8810
45 ICT 0.8807
46 OSE 0.8806
47 DED 0.8806
48 DZA 0.8798
49 1X4 0.8795
50 6JN 0.8791
51 KMH 0.8788
52 NCD 0.8787
53 MVH 0.8777
54 5RP 0.8775
55 1HS 0.8754
56 TIU 0.8750
57 SEP 0.8748
58 5XB 0.8746
59 TRA 0.8741
60 AVJ 0.8737
61 PEZ 0.8731
62 SSC 0.8725
63 8EW 0.8725
64 0L1 0.8724
65 ATH 0.8716
66 AOS 0.8714
67 3S5 0.8712
68 7A3 0.8706
69 MAJ 0.8704
70 CCB 0.8702
71 2PG 0.8699
72 911 0.8688
73 HPV 0.8687
74 MES 0.8677
75 TX4 0.8677
76 FOM 0.8673
77 GCO 0.8671
78 5ZZ 0.8667
79 KBB 0.8664
80 KVP 0.8660
81 CIR 0.8653
82 IPM 0.8649
83 R1P 0.8648
84 Q07 0.8647
85 EVF 0.8640
86 1AL 0.8640
87 AFS 0.8639
88 SPV 0.8629
89 ENL 0.8628
90 7A2 0.8627
91 CAX 0.8627
92 SVD 0.8621
93 GV9 0.8621
94 AT3 0.8616
95 C5A 0.8615
96 FBV 0.8613
97 FOC 0.8612
98 APG 0.8609
99 13P 0.8606
100 36E 0.8605
101 PDC 0.8603
102 41K 0.8594
103 GLO 0.8593
104 GLY PRO 0.8593
105 9SE 0.8591
106 KDG 0.8589
107 RTK 0.8585
108 PEP 0.8580
109 OMD 0.8580
110 SOR 0.8578
111 PA5 0.8576
112 GLU 0.8574
113 27L 0.8572
114 G3P 0.8570
115 IPR 0.8565
116 AZM 0.8563
117 G3H 0.8563
118 CCE 0.8560
119 JZA 0.8556
120 S7J 0.8554
121 IP8 0.8554
122 REL 0.8540
123 FUD 0.8530
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5A67; Ligand: 3PO; Similar sites found with APoc: 1
This union binding pocket(no: 1) in the query (biounit: 5a67.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 5A61 3PO 14.6226
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