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Receptor
PDB id Resolution Class Description Source Keywords
1AMZ 1.8 Å EC: 4.1.3.7 CHICKEN CITRATE SYNTHASE COMPLEX WITH NITROMETHYLDE-COA AND GALLUS GALLUS OXO-ACID-LYASE TRICARBOXYLIC ACID CYCLE ALLOSTERIC ENZYME
Ref.: MECHANISMS OF ENZYME-CATALYZED DEPROTONATION OF ACETYL-COENZYME A TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MLT A:702;
Valid;
none;
submit data
134.087 C4 H6 O5 C([C@...
NMX A:700;
Invalid;
none;
submit data
794.493 C22 H37 N8 O18 P3 CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1CSI 1.7 Å EC: 4.1.3.7 A VERY SHORT HYDROGEN BOND PROVIDES ONLY MODERATE STABILIZAT ENZYME: INHIBITOR COMPLEX OF CITRATE SYNTHASE GALLUS GALLUS LYASE(OXO-ACID)
Ref.: A VERY SHORT HYDROGEN BOND PROVIDES ONLY MODERATE STABILIZATION OF AN ENZYME-INHIBITOR COMPLEX OF CIT SYNTHASE. BIOCHEMISTRY V. 33 7753 1994
Members (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1CSS Ki = 0.8 uM FCX C23 H37 F N7 O18 P3 CC(C)(CO[P....
2 1CSR Ki = 42 nM FAM C23 H38 F N8 O17 P3 CC(C)(CO[P....
3 1CSH Ki = 28 nM AMX C23 H39 N8 O17 P3 CC(C)(CO[P....
4 2CSC - MLT C4 H6 O5 C([C@H](C(....
5 6CSC - COF C24 H37 F3 N7 O17 P3 S CC(C)(CO[P....
6 1CSI Ki = 1.6 nM CMX C23 H38 N7 O18 P3 CC(C)(CO[P....
7 3CSC - LMR C4 H6 O5 C([C@@H](C....
8 2CTS - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
9 5CTS - OAA C4 H3 O5 C(C(=O)C(=....
10 4CSC - MLT C4 H6 O5 C([C@H](C(....
11 1CSC - LMR C4 H6 O5 C([C@@H](C....
12 1AL6 - OAA C4 H3 O5 C(C(=O)C(=....
13 6CTS - CIC C27 H44 N7 O21 P3 S CC(C)(CO[P....
14 1AMZ - MLT C4 H6 O5 C([C@H](C(....
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1CSS Ki = 0.8 uM FCX C23 H37 F N7 O18 P3 CC(C)(CO[P....
2 1CSR Ki = 42 nM FAM C23 H38 F N8 O17 P3 CC(C)(CO[P....
3 1CSH Ki = 28 nM AMX C23 H39 N8 O17 P3 CC(C)(CO[P....
4 2CSC - MLT C4 H6 O5 C([C@H](C(....
5 6CSC - COF C24 H37 F3 N7 O17 P3 S CC(C)(CO[P....
6 1CSI Ki = 1.6 nM CMX C23 H38 N7 O18 P3 CC(C)(CO[P....
7 3CSC - LMR C4 H6 O5 C([C@@H](C....
8 2CTS - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
9 5CTS - OAA C4 H3 O5 C(C(=O)C(=....
10 4CSC - MLT C4 H6 O5 C([C@H](C(....
11 1CSC - LMR C4 H6 O5 C([C@@H](C....
12 1AL6 - OAA C4 H3 O5 C(C(=O)C(=....
13 6CTS - CIC C27 H44 N7 O21 P3 S CC(C)(CO[P....
14 1AMZ - MLT C4 H6 O5 C([C@H](C(....
50% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1CSS Ki = 0.8 uM FCX C23 H37 F N7 O18 P3 CC(C)(CO[P....
2 1CSR Ki = 42 nM FAM C23 H38 F N8 O17 P3 CC(C)(CO[P....
3 1CSH Ki = 28 nM AMX C23 H39 N8 O17 P3 CC(C)(CO[P....
4 2CSC - MLT C4 H6 O5 C([C@H](C(....
5 6CSC - COF C24 H37 F3 N7 O17 P3 S CC(C)(CO[P....
6 1CSI Ki = 1.6 nM CMX C23 H38 N7 O18 P3 CC(C)(CO[P....
7 3CSC - LMR C4 H6 O5 C([C@@H](C....
8 2CTS - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
9 5CTS - OAA C4 H3 O5 C(C(=O)C(=....
10 4CSC - MLT C4 H6 O5 C([C@H](C(....
11 1CSC - LMR C4 H6 O5 C([C@@H](C....
12 1AL6 - OAA C4 H3 O5 C(C(=O)C(=....
13 6CTS - CIC C27 H44 N7 O21 P3 S CC(C)(CO[P....
14 1AMZ - MLT C4 H6 O5 C([C@H](C(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MLT; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 LMR 1 1
2 MLT 1 1
3 DMR 1 1
4 DGY 0.52381 0.818182
5 3HG 0.52381 0.761905
6 3HL 0.5 0.666667
7 3HR 0.5 0.666667
8 TRC 0.478261 0.666667
9 S2G 0.461538 0.809524
10 2HG 0.461538 0.809524
11 2RH 0.458333 0.652174
12 ICT 0.444444 0.904762
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1CSI; Ligand: CMX; Similar sites found with APoc: 52
This union binding pocket(no: 1) in the query (biounit: 1csi.bio1) has 76 residues
No: Leader PDB Ligand Sequence Similarity
1 4M3P HCS 1.23153
2 4LHD GLY 1.37931
3 5H6S HDH 2.06897
4 1F76 ORO 2.08333
5 4RUS NAG 2.10084
6 2XSB GDL 2.29885
7 1F28 UMP 2.3569
8 5C9P FUC 2.3622
9 5H4S RAM 2.46479
10 3NOJ PYR 2.52101
11 2AAZ UMP 2.52366
12 3THR C2F 2.73038
13 6GH9 MIX 2.73973
14 1P7T PYR 2.75862
15 1H5R G1P 3.07167
16 5CGE 51F 3.2491
17 2AK3 AMP 3.53982
18 1Q8S MAN MMA 3.57143
19 2PHU MAN MAN 3.57143
20 1Q8Q MAN MMA 3.57143
21 2ZX2 RAM 3.58974
22 5ZQS XYP 3.67816
23 3A3B RBF 3.68421
24 4GAH 0ET 3.82775
25 4YJK URA 3.96825
26 6F5W KG1 4.06504
27 3EXS 5RP 4.0724
28 3UDG TMP 4.31894
29 2Z49 AMG 4.39815
30 3G2Y GF4 4.56274
31 5FRD COA 4.61538
32 3DRW AMP 5.05747
33 4MGD 27N 5.09804
34 4OX5 DAL 5.34759
35 5W75 SUC 5.86735
36 1UF5 CDT 5.94059
37 4TVD BGC 6.43678
38 2VQ5 HBA 6.46766
39 1Z0N BCD 7.29167
40 2DT9 THR 7.78443
41 3G5N PB2 7.81609
42 1SQL GUN 10.9589
43 1NCE UMP 10.9848
44 1AIQ UMP 11.3636
45 4EIL UMP 12.1839
46 4USI AKG 12.987
47 1RZX ACE VAL LYS GLU SER LEU VAL 15.3061
48 4CQK PIO 19.1489
49 5KK4 44E 25
50 2H12 OAA 42.2989
51 1A59 CIT 44.4444
52 1A59 COA 44.4444
Pocket No.: 2; Query (leader) PDB : 1CSI; Ligand: CMX; 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: 1csi.bio1) has 76 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1CSI; Ligand: OAA; Similar sites found with APoc: 52
This union binding pocket(no: 3) in the query (biounit: 1csi.bio1) has 76 residues
No: Leader PDB Ligand Sequence Similarity
1 4M3P HCS 1.23153
2 4LHD GLY 1.37931
3 5H6S HDH 2.06897
4 1F76 ORO 2.08333
5 4RUS NAG 2.10084
6 2XSB GDL 2.29885
7 1F28 UMP 2.3569
8 5C9P FUC 2.3622
9 5H4S RAM 2.46479
10 3NOJ PYR 2.52101
11 2AAZ UMP 2.52366
12 3THR C2F 2.73038
13 6GH9 MIX 2.73973
14 1P7T PYR 2.75862
15 1H5R G1P 3.07167
16 5CGE 51F 3.2491
17 2AK3 AMP 3.53982
18 1Q8S MAN MMA 3.57143
19 2PHU MAN MAN 3.57143
20 1Q8Q MAN MMA 3.57143
21 2ZX2 RAM 3.58974
22 5ZQS XYP 3.67816
23 3A3B RBF 3.68421
24 4GAH 0ET 3.82775
25 4YJK URA 3.96825
26 6F5W KG1 4.06504
27 3EXS 5RP 4.0724
28 3UDG TMP 4.31894
29 2Z49 AMG 4.39815
30 3G2Y GF4 4.56274
31 5FRD COA 4.61538
32 3DRW AMP 5.05747
33 4MGD 27N 5.09804
34 4OX5 DAL 5.34759
35 5W75 SUC 5.86735
36 1UF5 CDT 5.94059
37 4TVD BGC 6.43678
38 2VQ5 HBA 6.46766
39 1Z0N BCD 7.29167
40 2DT9 THR 7.78443
41 3G5N PB2 7.81609
42 1SQL GUN 10.9589
43 1NCE UMP 10.9848
44 1AIQ UMP 11.3636
45 4EIL UMP 12.1839
46 4USI AKG 12.987
47 1RZX ACE VAL LYS GLU SER LEU VAL 15.3061
48 4CQK PIO 19.1489
49 5KK4 44E 25
50 2H12 OAA 42.2989
51 1A59 CIT 44.4444
52 1A59 COA 44.4444
Pocket No.: 4; Query (leader) PDB : 1CSI; Ligand: OAA; 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: 1csi.bio1) has 76 residues
No: Leader PDB Ligand Sequence Similarity
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