Receptor
PDB id Resolution Class Description Source Keywords
1AMI 2 Å EC: 4.2.1.3 STERIC AND CONFORMATIONAL FEATURES OF THE ACONITASE MECHANIS BOS TAURUS LYASE(CARBON-OXYGEN)
Ref.: STERIC AND CONFORMATIONAL FEATURES OF THE ACONITASE MECHANISM. PROTEINS V. 22 1 1995
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MIC A:755;
 Valid;
 none;
 submit data
206.15 C7 H10 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: MIC; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 MIC 1 1
2 23B 0.419355 0.692308
3 WTZ 0.419355 0.692308
4 QFH 0.419355 0.692308
Similar Ligands (3D)
Ligand no: 1; Ligand: MIC; Similar ligands found: 89
No: Ligand Similarity coefficient
1 ICT 0.9521
2 ATH 0.9429
3 CIT 0.9251
4 TRA 0.9207
5 7A2 0.9187
6 FLC 0.9174
7 NTC 0.9171
8 XQB 0.9051
9 7A3 0.9050
10 40H 0.9041
11 2CG 0.8994
12 NLG 0.8974
13 GDL 0.8970
14 HA7 0.8953
15 40F 0.8880
16 ALA PRO 0.8866
17 ECG 0.8849
18 LT3 0.8834
19 CCB 0.8834
20 IPM 0.8826
21 AIN 0.8807
22 ENL 0.8807
23 YQA 0.8805
24 9KH 0.8799
25 1AL 0.8796
26 J01 0.8793
27 NCD 0.8784
28 EVA 0.8783
29 9PY 0.8775
30 NZ2 0.8771
31 TRC 0.8759
32 X09 0.8754
33 NVU 0.8753
34 GLC 0.8752
35 BGC 0.8746
36 FRU 0.8742
37 BDP 0.8741
38 GCU 0.8741
39 G3F 0.8740
40 R9S 0.8739
41 2CZ 0.8734
42 MZB 0.8732
43 LFC 0.8724
44 KIA 0.8723
45 3MG 0.8707
46 IAC 0.8697
47 PRZ 0.8690
48 V6F 0.8688
49 GCB 0.8687
50 8WQ 0.8681
51 KBG 0.8675
52 PA1 0.8663
53 GJS 0.8659
54 8VN 0.8659
55 MAN 0.8656
56 MCO 0.8655
57 NLA 0.8653
58 Q6T 0.8648
59 GAL 0.8647
60 SLC 0.8644
61 LGC 0.8642
62 PFL 0.8640
63 HCA 0.8632
64 0RN 0.8620
65 5WY 0.8613
66 NGO 0.8608
67 QAT 0.8603
68 SOE 0.8601
69 4TE 0.8601
70 GLF 0.8599
71 DIE 0.8591
72 3MF 0.8587
73 3DM 0.8586
74 3C1 0.8585
75 GM7 0.8585
76 AFR 0.8579
77 RAT 0.8567
78 SHG 0.8564
79 TSR 0.8561
80 GIV 0.8560
81 256 0.8559
82 5FN 0.8555
83 NGT 0.8550
84 5WX 0.8546
85 MQB 0.8544
86 CDI 0.8531
87 GLY ASP 0.8529
88 S2T 0.8523
89 IJZ 0.8521
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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