Receptor
PDB id Resolution Class Description Source Keywords
1NIS 2.05 Å EC: 4.2.1.3 CRYSTAL STRUCTURE OF ACONITASE WITH TRANS-ACONITATE AND NITR BOUND BOS TAURUS LYASE(CARBON-OXYGEN)
Ref.: CRYSTAL STRUCTURES OF ACONITASE WITH TRANS-ACONITAT NITROCITRATE BOUND. J.MOL.BIOL. V. 237 437 1994
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NTC A:755;
 Valid;
 none;
 submit data
193.112 C5 H7 N 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: NTC; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 NTC 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: NTC; Similar ligands found: 67
No: Ligand Similarity coefficient
1 FLC 0.9905
2 CIT 0.9827
3 ICT 0.9499
4 7A2 0.9407
5 ATH 0.9300
6 NCD 0.9277
7 7A3 0.9259
8 TRA 0.9255
9 1AL 0.9241
10 TRC 0.9232
11 MIC 0.9171
12 NFQ 0.9151
13 ENL 0.9112
14 P4B 0.9095
15 MAH 0.9081
16 GLY ASP 0.9074
17 HCA 0.9064
18 7QD 0.9053
19 GLY PRO 0.9022
20 IPM 0.9003
21 NTM 0.9000
22 PHT 0.8997
23 ORO 0.8976
24 AIN 0.8940
25 KLW 0.8939
26 J01 0.8927
27 YQA 0.8921
28 M44 0.8908
29 EKN 0.8906
30 XQB 0.8905
31 VPR 0.8896
32 OTD 0.8886
33 DMO 0.8886
34 NLG 0.8875
35 DOR 0.8871
36 GJS 0.8869
37 GM7 0.8856
38 AOR 0.8840
39 210 0.8827
40 CDV 0.8806
41 293 0.8804
42 3S4 0.8776
43 FRU 0.8772
44 2PG 0.8765
45 NQM 0.8739
46 AN0 0.8737
47 NHC 0.8735
48 KAI 0.8734
49 NLQ 0.8731
50 G8M 0.8730
51 HMQ 0.8728
52 8WQ 0.8725
53 40H 0.8713
54 5UK 0.8708
55 8VN 0.8695
56 0FA 0.8691
57 DII 0.8688
58 HCT 0.8685
59 XSP 0.8682
60 791 0.8681
61 QM1 0.8681
62 DCO 0.8648
63 M3S 0.8635
64 GIV 0.8630
65 TEN 0.8625
66 4P0 0.8577
67 GLG 0.8576
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
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