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Receptor
PDB id Resolution Class Description Source Keywords
1MVN 2.21 Å EC: 4.1.1.36 PPC DECARBOXYLASE MUTANT C175S COMPLEXED WITH PANTOTHENOYLAMINOETHENETHIOL ARABIDOPSIS THALIANA FLAVOPROTEIN PPC DECARBOXYLASE ACTIVE SITE MUTANT C175S CWITH ENE-THIOL REACTION INTERMEDIATE LYASE
Ref.: CRYSTAL STRUCTURE OF THE PLANT PPC DECARBOXYLASE AT COMPLEXED WITH AN ENE-THIOL REACTION INTERMEDIATE J.MOL.BIOL. V. 327 193 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:1002;
Valid;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
PCO A:1001;
Valid;
none;
submit data
276.353 C11 H20 N2 O4 S CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1MVN 2.21 Å EC: 4.1.1.36 PPC DECARBOXYLASE MUTANT C175S COMPLEXED WITH PANTOTHENOYLAMINOETHENETHIOL ARABIDOPSIS THALIANA FLAVOPROTEIN PPC DECARBOXYLASE ACTIVE SITE MUTANT C175S CWITH ENE-THIOL REACTION INTERMEDIATE LYASE
Ref.: CRYSTAL STRUCTURE OF THE PLANT PPC DECARBOXYLASE AT COMPLEXED WITH AN ENE-THIOL REACTION INTERMEDIATE J.MOL.BIOL. V. 327 193 2003
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1E20 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 1MVL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 1MVN - PCO C11 H20 N2 O4 S CC(C)(CO)[....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1E20 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 1MVL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 1MVN - PCO C11 H20 N2 O4 S CC(C)(CO)[....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1E20 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 1MVL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 1MVN - PCO C11 H20 N2 O4 S CC(C)(CO)[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FMN; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 RS3 0.571429 0.831169
4 FAD 0.543307 0.876543
5 FAS 0.543307 0.876543
6 FAE 0.539062 0.865854
7 LFN 0.475 0.643836
8 C3F 0.473684 0.74359
9 CF4 0.463918 0.734177
10 FAY 0.446043 0.864198
11 FNR 0.444444 0.909091
12 RFL 0.442857 0.845238
13 4LS 0.411215 0.875
14 1VY 0.406593 0.769231
15 DLZ 0.404494 0.782051
Ligand no: 2; Ligand: PCO; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 PCO 1 1
2 PNY 0.611111 0.9
3 PAU 0.568627 0.875
4 PN4 0.542373 0.830189
5 ENV 0.507937 0.846154
6 ENW 0.492308 0.814815
7 0JR 0.471429 0.785714
8 8H6 0.463768 0.818182
9 SH2 0.44 0.6875
10 OPI 0.424242 0.830189
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1MVN; Ligand: FMN; Similar sites found with APoc: 62
This union binding pocket(no: 1) in the query (biounit: 1mvn.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 1NXJ TLA None
2 1PCA CIT 1.43541
3 1PFK ADP 1.91388
4 1SBZ FMN 2.03046
5 4HE2 AMP 2.07101
6 2IZ1 ATR 2.39234
7 2ZE3 AKG 2.39234
8 1U72 NDP 2.68817
9 1U72 MTX 2.68817
10 3HCH RSM 2.73973
11 2ACV UDP 2.87081
12 4NAE 1GP 2.87081
13 5CX6 CDP 2.87081
14 4HA9 NDP 2.87081
15 1JAY F42 2.87081
16 2QFY AKG 2.87081
17 1DR1 HBI 3.1746
18 1DR1 NAP 3.1746
19 2JK0 ASP 3.34928
20 2BL9 NDP 3.34928
21 2DRC MTX 3.77358
22 3ITJ CIT 3.82775
23 1GPM CIT 3.82775
24 4M7V RAR 4
25 4M7V NAP 4
26 1U70 NDP 4.30108
27 1U70 MTX 4.30108
28 1J3I NDP 4.30622
29 4DP3 NDP 4.30622
30 4DP3 MMV 4.30622
31 1PU7 39A 4.30622
32 5NM7 GLY 4.78469
33 6F5W KG1 5.26316
34 2B6N ALA PRO THR 5.26316
35 2IYA UDP 5.26316
36 4XWT U5P 5.26316
37 5XQL C2E 5.74163
38 2QV7 ADP 5.74163
39 6AM8 TRP 6.2201
40 3P13 RIP 6.25
41 3KJS DQ1 7.17703
42 5W7B MYR 7.17703
43 2IYF UDP 7.6555
44 3HBF UDP 7.6555
45 4LAE 1VM 7.78443
46 4LAE NAP 7.78443
47 5OKU 0L1 8.13397
48 3WIS FMN 8.54271
49 3NRR NAP 9.09091
50 3NRR D16 9.09091
51 3M89 GSP 9.56938
52 6GMN F4E 10.4938
53 3RG9 NDP 11.4833
54 3RG9 WRA 11.4833
55 4NWJ 3PG 15.311
56 1Z0N BCD 16.6667
57 4ZAL 4LR 17.2249
58 4ZAL FNR 17.2249
59 4RHE FMN 17.2249
60 4WBD CIT 21.0526
61 3EEL 53T 24.4019
62 1G63 FMN 49.7238
Pocket No.: 2; Query (leader) PDB : 1MVN; Ligand: FMN; 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: 1mvn.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1MVN; Ligand: FMN; 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: 1mvn.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1MVN; Ligand: PCO; Similar sites found with APoc: 50
This union binding pocket(no: 4) in the query (biounit: 1mvn.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 2UYP PPI None
2 1NXJ TLA None
3 3GXZ NAG NAG BMA MAN MAN MAN MAN MAN MAN MAN None
4 4YG6 GAL NAG 1.22699
5 1SBZ FMN 2.03046
6 4HE2 AMP 2.07101
7 4ZVF GAV 2.32558
8 3K6V CIT 2.39234
9 2IZ1 ATR 2.39234
10 2ZE3 AKG 2.39234
11 3HCH RSM 2.73973
12 2ACV UDP 2.87081
13 1JAY F42 2.87081
14 5CX6 CDP 2.87081
15 4HA9 NDP 2.87081
16 2JK0 ASP 3.34928
17 4QHP 32R 3.34928
18 3ITJ CIT 3.82775
19 3KB6 LAC 3.82775
20 5DXV NAP 3.84615
21 3CF6 SP1 4.30622
22 6EGU 43Y 4.78469
23 4XWT U5P 5.26316
24 2IYA UDP 5.26316
25 6F5W KG1 5.26316
26 3BP1 GUN 5.74163
27 2QV7 ADP 5.74163
28 4E03 ADP 5.82524
29 3P13 RIP 6.25
30 1ZGA SAH 6.44258
31 2V7B BEZ 7.17703
32 2IYF UDP 7.6555
33 3HBF UDP 7.6555
34 5A1S FLC 8.13397
35 3WIS FMN 8.54271
36 3M89 GSP 9.56938
37 1RL4 BRR 10.1064
38 6GMN F4E 10.4938
39 5O2N FLC 11.4833
40 3HRD NIO 11.9617
41 4NWJ 3PG 15.311
42 1Z0N BCD 16.6667
43 4RHE FMN 17.2249
44 4ZAL 4LR 17.2249
45 4ZAL FNR 17.2249
46 1NLM UD1 19.1388
47 1EU1 GLC 19.6172
48 4WBD CIT 21.0526
49 3K1X DBX 24.6154
50 1G63 FMN 49.7238
Pocket No.: 5; Query (leader) PDB : 1MVN; Ligand: PCO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 1mvn.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1MVN; Ligand: PCO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 1mvn.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
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