Receptor
PDB id Resolution Class Description Source Keywords
1FGH 2.05 Å EC: 4.2.1.3 COMPLEX WITH 4-HYDROXY-TRANS-ACONITATE BOS TAURUS LYASE COMPLEX
Ref.: THE REACTION OF FLUOROCITRATE WITH ACONITASE AND THE CRYSTAL STRUCTURE OF THE ENZYME-INHIBITOR COMPLEX. PROC.NATL.ACAD.SCI.USA V. 93 13699 1996
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ATH A:755;
 Valid;
 none;
 submit data
187.084 C6 H3 O7 C(=C(...
SF4 A:999;
 Part of Protein;
 none;
 submit data
351.64 Fe4 S4 [S]12...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1C96 1.81 Å EC: 4.2.1.3 S642A:CITRATE COMPLEX OF ACONITASE BOS TAURUS LYASE TRICARBOXYLIC ACID CYCLE IRON-SULFUR MITOCHONDRIONPEPTIDE 4FE-4S
Ref.: THE MECHANISM OF ACONITASE: 1.8 A RESOLUTION CRYSTA STRUCTURE OF THE S642A:CITRATE COMPLEX. PROTEIN SCI. V. 8 2655 1999
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1NIS - NTC C5 H7 N O7 C(C(=O)O)[....
2 1ACO - TRA C6 H3 O6 C(/C(=CC(=....
3 1B0J - ICT C6 H8 O7 C([C@@H]([....
4 1C97 - ICT C6 H8 O7 C([C@@H]([....
5 6ACN - TRC C6 H8 O6 C(C(CC(=O)....
6 1B0M - FLC C6 H5 O7 C(C(=O)[O-....
7 1C96 - FLC C6 H5 O7 C(C(=O)[O-....
8 5ACN - TRC C6 H8 O6 C(C(CC(=O)....
9 1B0K - FLC C6 H5 O7 C(C(=O)[O-....
10 1AMI - MIC C7 H10 O7 C[C@@]([C@....
11 1FGH - ATH C6 H3 O7 C(=C(/[C@H....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1NIS - NTC C5 H7 N O7 C(C(=O)O)[....
2 1ACO - TRA C6 H3 O6 C(/C(=CC(=....
3 1B0J - ICT C6 H8 O7 C([C@@H]([....
4 1C97 - ICT C6 H8 O7 C([C@@H]([....
5 6ACN - TRC C6 H8 O6 C(C(CC(=O)....
6 1B0M - FLC C6 H5 O7 C(C(=O)[O-....
7 1C96 - FLC C6 H5 O7 C(C(=O)[O-....
8 5ACN - TRC C6 H8 O6 C(C(CC(=O)....
9 1B0K - FLC C6 H5 O7 C(C(=O)[O-....
10 1AMI - MIC C7 H10 O7 C[C@@]([C@....
11 1FGH - ATH C6 H3 O7 C(=C(/[C@H....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1NIS - NTC C5 H7 N O7 C(C(=O)O)[....
2 1ACO - TRA C6 H3 O6 C(/C(=CC(=....
3 1B0J - ICT C6 H8 O7 C([C@@H]([....
4 1C97 - ICT C6 H8 O7 C([C@@H]([....
5 6ACN - TRC C6 H8 O6 C(C(CC(=O)....
6 1B0M - FLC C6 H5 O7 C(C(=O)[O-....
7 1C96 - FLC C6 H5 O7 C(C(=O)[O-....
8 5ACN - TRC C6 H8 O6 C(C(CC(=O)....
9 1B0K - FLC C6 H5 O7 C(C(=O)[O-....
10 1AMI - MIC C7 H10 O7 C[C@@]([C@....
11 1FGH - ATH C6 H3 O7 C(=C(/[C@H....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ATH; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 ATH 1 1
2 TTN 0.44 0.736842
Similar Ligands (3D)
Ligand no: 1; Ligand: ATH; Similar ligands found: 116
No: Ligand Similarity coefficient
1 ICT 0.9902
2 TRA 0.9702
3 XQB 0.9532
4 5UK 0.9444
5 MIC 0.9429
6 FLC 0.9415
7 CIT 0.9359
8 TRC 0.9351
9 NTC 0.9300
10 1N4 0.9254
11 PHT 0.9230
12 NTM 0.9228
13 GLY PRO 0.9214
14 P4B 0.9188
15 NCD 0.9179
16 IPM 0.9157
17 CDV 0.9132
18 KLW 0.9131
19 OTD 0.9127
20 CCB 0.9119
21 7A3 0.9116
22 7A2 0.9109
23 40H 0.9088
24 GLY ASP 0.9080
25 NFQ 0.9073
26 FRU 0.9044
27 GLY LEU 0.9031
28 2MN 0.9017
29 3S4 0.8990
30 ZZ8 0.8981
31 GZ8 0.8954
32 8WQ 0.8952
33 YQA 0.8944
34 XX3 0.8934
35 S2T 0.8911
36 ALA PRO 0.8911
37 GM7 0.8899
38 2AL 0.8898
39 SKM 0.8896
40 6XI 0.8889
41 256 0.8885
42 ORO 0.8885
43 IJZ 0.8878
44 ENL 0.8877
45 3R9 0.8877
46 DOR 0.8873
47 8EW 0.8871
48 GJS 0.8858
49 MBG 0.8854
50 LT8 0.8849
51 AIN 0.8842
52 HCA 0.8838
53 OEM 0.8836
54 1AL 0.8830
55 D1X 0.8830
56 JKZ 0.8824
57 2CG 0.8823
58 QAT 0.8822
59 GV9 0.8818
60 AMG 0.8817
61 HMQ 0.8812
62 VPR 0.8807
63 GTR 0.8806
64 MLE 0.8802
65 EKN 0.8798
66 AME 0.8791
67 OMD 0.8789
68 K2P 0.8788
69 NLQ 0.8785
70 293 0.8780
71 60Q 0.8771
72 KDO 0.8771
73 J01 0.8768
74 Q6T 0.8765
75 G3F 0.8760
76 5FN 0.8759
77 AKH 0.8745
78 ALA LEU 0.8735
79 SF9 0.8732
80 42C 0.8729
81 PSV 0.8728
82 6LW 0.8725
83 791 0.8725
84 3PO 0.8716
85 3AL 0.8715
86 2PG 0.8712
87 KBG 0.8699
88 QM1 0.8699
89 GLG 0.8698
90 II6 0.8687
91 4P0 0.8687
92 PPK 0.8680
93 LT3 0.8679
94 6CS 0.8672
95 NZ3 0.8670
96 XSP 0.8667
97 210 0.8662
98 9PY 0.8653
99 AUD 0.8644
100 4ME 0.8635
101 KTA 0.8630
102 SC2 0.8625
103 IT9 0.8621
104 DIG 0.8619
105 FA3 0.8619
106 6W6 0.8610
107 DCO 0.8602
108 DQA 0.8600
109 CS2 0.8592
110 O2A 0.8570
111 X8Z 0.8569
112 M72 0.8558
113 LAO 0.8544
114 5WY 0.8533
115 XQK 0.8530
116 REL 0.8524
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1C96; Ligand: FLC; 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: 1c96.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback