-->
Receptor
PDB id Resolution Class Description Source Keywords
4A3R 2.2 Å EC: 4.2.1.11 CRYSTAL STRUCTURE OF ENOLASE FROM BACILLUS SUBTILIS. BACILLUS SUBTILIS LYASE GLYCOLYSIS DEGRADOSOME
Ref.: DISSECTION OF THE NETWORK OF INTERACTIONS THAT LINK PROCESSING WITH GLYCOLYSIS IN THE BACILLUS SUBTILIS DEGRADOSOME. J.MOL.BIOL. V. 416 121 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CIT D:1429;
Valid;
none;
Ki = 5 mM
192.124 C6 H8 O7 C(C(=...
NA D:1430;
D:1431;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4A3R 2.2 Å EC: 4.2.1.11 CRYSTAL STRUCTURE OF ENOLASE FROM BACILLUS SUBTILIS. BACILLUS SUBTILIS LYASE GLYCOLYSIS DEGRADOSOME
Ref.: DISSECTION OF THE NETWORK OF INTERACTIONS THAT LINK PROCESSING WITH GLYCOLYSIS IN THE BACILLUS SUBTILIS DEGRADOSOME. J.MOL.BIOL. V. 416 121 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 4A3R Ki = 5 mM CIT C6 H8 O7 C(C(=O)O)C....
70% Homology Family (32)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3UJF - PEP C3 H5 O6 P C=C(C(=O)O....
2 4ZA0 - PAH C2 H6 N O5 P C(C(=O)NO)....
3 3UCD - PEP C3 H5 O6 P C=C(C(=O)O....
4 3UCC - 2PG C3 H7 O7 P C([C@H](C(....
5 4ZCW ic50 = 30 nM 4NG C4 H8 N O6 P C1[C@@H](C....
6 3UJE - PEP C3 H5 O6 P C=C(C(=O)O....
7 3UJS Ki = 0.4 mM 0V5 C3 H7 O6 P C[C@H](C(=....
8 3UJR - PEP C3 H5 O6 P C=C(C(=O)O....
9 5ENL - 2PG C3 H7 O7 P C([C@H](C(....
10 2AL1 - PEP C3 H5 O6 P C=C(C(=O)O....
11 1ONE - PEP C3 H5 O6 P C=C(C(=O)O....
12 2XH2 - 2PG C3 H7 O7 P C([C@H](C(....
13 2XH4 - 2PG C3 H7 O7 P C([C@H](C(....
14 1L8P - PAH C2 H6 N O5 P C(C(=O)NO)....
15 1ELS Ki = 15 pM PAH C2 H6 N O5 P C(C(=O)NO)....
16 6ENL - PGA C2 H5 O6 P C(C(=O)O)O....
17 1EBG Ki = 15 pM PAH C2 H6 N O5 P C(C(=O)NO)....
18 1P48 - PEP C3 H5 O6 P C=C(C(=O)O....
19 2ONE - PEP C3 H5 O6 P C=C(C(=O)O....
20 2XH7 - 2PG C3 H7 O7 P C([C@H](C(....
21 2XH0 - PEP C3 H5 O6 P C=C(C(=O)O....
22 2XGZ - PEP C3 H5 O6 P C=C(C(=O)O....
23 7ENL - 2PG C3 H7 O7 P C([C@H](C(....
24 1P43 - 2PG C3 H7 O7 P C([C@H](C(....
25 4A3R Ki = 5 mM CIT C6 H8 O7 C(C(=O)O)C....
26 5BOE - PEP C3 H5 O6 P C=C(C(=O)O....
27 3QTP - 2PG C3 H7 O7 P C([C@H](C(....
28 2PTZ - PAH C2 H6 N O5 P C(C(=O)NO)....
29 2PU1 - FSG C2 H5 F N O5 P [C@H](C(=O....
30 2PTY - PEP C3 H5 O6 P C=C(C(=O)O....
31 2PU0 - PAH C2 H6 N O5 P C(C(=O)NO)....
32 1PDZ Ki = 0.2 mM PGA C2 H5 O6 P C(C(=O)O)O....
50% Homology Family (32)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3UJF - PEP C3 H5 O6 P C=C(C(=O)O....
2 4ZA0 - PAH C2 H6 N O5 P C(C(=O)NO)....
3 3UCD - PEP C3 H5 O6 P C=C(C(=O)O....
4 3UCC - 2PG C3 H7 O7 P C([C@H](C(....
5 4ZCW ic50 = 30 nM 4NG C4 H8 N O6 P C1[C@@H](C....
6 3UJE - PEP C3 H5 O6 P C=C(C(=O)O....
7 3UJS Ki = 0.4 mM 0V5 C3 H7 O6 P C[C@H](C(=....
8 3UJR - PEP C3 H5 O6 P C=C(C(=O)O....
9 5ENL - 2PG C3 H7 O7 P C([C@H](C(....
10 2AL1 - PEP C3 H5 O6 P C=C(C(=O)O....
11 1ONE - PEP C3 H5 O6 P C=C(C(=O)O....
12 2XH2 - 2PG C3 H7 O7 P C([C@H](C(....
13 2XH4 - 2PG C3 H7 O7 P C([C@H](C(....
14 1L8P - PAH C2 H6 N O5 P C(C(=O)NO)....
15 1ELS Ki = 15 pM PAH C2 H6 N O5 P C(C(=O)NO)....
16 6ENL - PGA C2 H5 O6 P C(C(=O)O)O....
17 1EBG Ki = 15 pM PAH C2 H6 N O5 P C(C(=O)NO)....
18 1P48 - PEP C3 H5 O6 P C=C(C(=O)O....
19 2ONE - PEP C3 H5 O6 P C=C(C(=O)O....
20 2XH7 - 2PG C3 H7 O7 P C([C@H](C(....
21 2XH0 - PEP C3 H5 O6 P C=C(C(=O)O....
22 2XGZ - PEP C3 H5 O6 P C=C(C(=O)O....
23 7ENL - 2PG C3 H7 O7 P C([C@H](C(....
24 1P43 - 2PG C3 H7 O7 P C([C@H](C(....
25 4A3R Ki = 5 mM CIT C6 H8 O7 C(C(=O)O)C....
26 5BOE - PEP C3 H5 O6 P C=C(C(=O)O....
27 3QTP - 2PG C3 H7 O7 P C([C@H](C(....
28 2PTZ - PAH C2 H6 N O5 P C(C(=O)NO)....
29 2PU1 - FSG C2 H5 F N O5 P [C@H](C(=O....
30 2PTY - PEP C3 H5 O6 P C=C(C(=O)O....
31 2PU0 - PAH C2 H6 N O5 P C(C(=O)NO)....
32 1PDZ Ki = 0.2 mM PGA C2 H5 O6 P C(C(=O)O)O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CIT; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 CIT 1 1
2 7QD 0.653846 0.958333
3 HCA 0.576923 0.884615
4 MAH 0.44 0.807692
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4A3R; Ligand: CIT; Similar sites found with APoc: 71
This union binding pocket(no: 1) in the query (biounit: 4a3r.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 3FSM 2NC 1.47783
2 4ONC 40B 2.46479
3 2JBH 5GP 2.66667
4 1D09 PAL 2.90323
5 1ML4 PAL 2.92208
6 3A9Y CYS 3.02326
7 3LXD FAD 3.13253
8 3R1Z ALA DGL 3.16623
9 4DOO DAO 3.41463
10 4GKY MAN 3.44828
11 4CM4 4NR 3.47222
12 4KJG 4NP 3.48837
13 4KCT PYR 3.48837
14 2PS1 ORO 3.53982
15 2PS1 PRP 3.53982
16 4ZOH MCN 3.57143
17 4GLW NMN 3.60656
18 1O68 KIV 3.63636
19 4LO2 GAL BGC 3.71622
20 4UTG ANP 3.75723
21 6CCU PRO HIS ARG VAL 3.76344
22 4H8N NDP 3.87097
23 5LDQ NAP 3.9548
24 5Y1G AKB 3.96341
25 4R38 RBF 4.28571
26 3DER ALA LYS 4.34783
27 1W31 SHO 4.38596
28 3ACC 5GP 4.41989
29 5H5O PCG 4.65116
30 2W92 NGT 4.65116
31 3T50 FMN 4.6875
32 1E6E FAD 4.6875
33 4ORM ORO 4.73815
34 4ORM FMN 4.73815
35 4ORM 2V6 4.73815
36 4NW6 2NS 4.95356
37 3VV1 GAL FUC 5
38 5FQ0 FLC 5.26316
39 3BW2 FMN 5.42005
40 1UNQ 4IP 5.6
41 1UPR 4IP 5.69106
42 4IP7 FLC 5.81395
43 1R6W 164 5.90062
44 3C6K MTA 6.03675
45 3C6K SPD 6.03675
46 3U2U UDP 6.46388
47 3M3E GAL A2G NPO 6.8323
48 4G9N NGA 6.99301
49 4YHQ G10 7.07071
50 1JJE BYS 7.20721
51 4OUJ LBT 7.49186
52 1J0D 5PA 7.62463
53 4RGA 3PV 7.88804
54 3NB0 G6P 8.13953
55 1TKK ALA GLU 8.19672
56 4D1J DGJ 8.37209
57 6BTP E8J 8.45771
58 1KKR 2AS 8.47458
59 5C79 PBU 8.66667
60 3DG6 MUC 8.71935
61 4JNA FAD 9.11765
62 2P8B NSK 9.4851
63 3DGB MUC 9.68586
64 2P3B 3TL 11.1111
65 6C8X BVR 11.1111
66 5IDB BMA 13.3803
67 1SJD NPG 14.4022
68 1SIV PSI 15.1515
69 2JG8 SEP 16.0305
70 3T0W DIW 16.2602
71 5UR6 8KM 19.8895
Pocket No.: 2; Query (leader) PDB : 4A3R; Ligand: CIT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4a3r.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4A3R; Ligand: CIT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4a3r.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4A3R; Ligand: CIT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4a3r.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback