Receptor
PDB id Resolution Class Description Source Keywords
4HMX 1.59 Å EC: 1.4.3.5 CRYSTAL STRUCTURE OF PHZG FROM BURKHOLDERIA LATA 383 IN COMP TETRAHYDROPHENAZINE-1-CARBOXYLIC ACID BURKHOLDERIA APO STRUCTURE OXIDOREDUCTASE
Ref.: TRAPPED INTERMEDIATES IN CRYSTALS OF THE FMN-DEPEND OXIDASE PHZG PROVIDE INSIGHT INTO THE FINAL STEPS O PHENAZINE BIOSYNTHESIS ACTA CRYSTALLOGR.,SECT.D V. 69 1403 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN B:301;
A:301;
Valid;
Valid;
none;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
WUB A:302;
Valid;
none;
submit data
228.247 C13 H12 N2 O2 c1ccc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4HMX 1.59 Å EC: 1.4.3.5 CRYSTAL STRUCTURE OF PHZG FROM BURKHOLDERIA LATA 383 IN COMP TETRAHYDROPHENAZINE-1-CARBOXYLIC ACID BURKHOLDERIA APO STRUCTURE OXIDOREDUCTASE
Ref.: TRAPPED INTERMEDIATES IN CRYSTALS OF THE FMN-DEPEND OXIDASE PHZG PROVIDE INSIGHT INTO THE FINAL STEPS O PHENAZINE BIOSYNTHESIS ACTA CRYSTALLOGR.,SECT.D V. 69 1403 2013
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4HMX - WUB C13 H12 N2 O2 c1ccc2c(c1....
2 4HMW - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4HMX - WUB C13 H12 N2 O2 c1ccc2c(c1....
2 4HMW - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 177 families.
1 4HMS - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 4HMV - WUB C13 H12 N2 O2 c1ccc2c(c1....
3 4HMU - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 1TY9 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 4HMT - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 1T9M - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
7 4HMX - WUB C13 H12 N2 O2 c1ccc2c(c1....
8 4HMW - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FMN; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 RS3 0.571429 0.831169
4 FAS 0.543307 0.876543
5 FAD 0.543307 0.876543
6 FAE 0.539062 0.865854
7 DAL FAD PER 0.5 0.833333
8 LFN 0.475 0.643836
9 C3F 0.473684 0.74359
10 CF4 0.463918 0.734177
11 FAY 0.446043 0.864198
12 FNR 0.444444 0.909091
13 RFL 0.442857 0.845238
14 4LS 0.411215 0.875
15 1VY 0.406593 0.769231
16 DLZ 0.404494 0.782051
Ligand no: 2; Ligand: WUB; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 WUB 1 1
2 NNV 0.43662 0.75
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4HMX; Ligand: FMN; Similar sites found: 35
This union binding pocket(no: 1) in the query (biounit: 4hmx.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3R5Y F42 0.00231 0.44235 None
2 1Y2W NAG 0.005266 0.4328 None
3 2OFE NAG 0.004123 0.4389 0.704225
4 2OFD NGA 0.00511 0.43263 0.704225
5 4Z2S NAG 0.005289 0.43244 0.704225
6 4Z2S NDG 0.005289 0.43244 0.704225
7 4IF4 BEF 0.01255 0.41312 0.961538
8 1KRH FAD 0.01325 0.40005 1.39535
9 4F07 FAD 0.001513 0.40646 1.57895
10 4WQM FAD 0.008458 0.41416 2.32558
11 1QFY NAP 0.0299 0.40251 2.32558
12 1QFY FAD 0.0299 0.40251 2.32558
13 1GAW FAD 0.008218 0.40171 2.7907
14 5O0X FAD 0.002703 0.43277 3.25581
15 4G1V FAD 0.01838 0.40385 3.25581
16 4QVB F42 0.0000236 0.46514 4.08163
17 3OZV ECN 0.03429 0.40893 4.18605
18 3OZV FAD 0.03353 0.40629 4.18605
19 3R5W F42 0.003085 0.40638 4.46429
20 5H5J FAD 0.008548 0.40889 4.65116
21 2GMK AMP 0.001029 0.44757 4.80769
22 3JQQ FAD 0.03612 0.4003 5.11628
23 4N14 WR7 0.004437 0.42354 6.51163
24 3VO1 FAD 0.004766 0.4124 6.51163
25 3ZOD HQE 0.01744 0.40362 7.32984
26 2QQC AG2 0.01167 0.4115 8.92857
27 3QDY CBS 0.008386 0.42109 9.09091
28 3QDW NDG 0.007653 0.42103 9.09091
29 3QDU CBS CBS 0.01151 0.41454 9.09091
30 2QTZ NAP 0.01031 0.42438 9.30233
31 2QTZ FAD 0.003643 0.42206 9.30233
32 3CB0 FMN 0.002487 0.42003 10.4046
33 1VHZ APR 0.01639 0.40651 15.6566
34 3R5Z F42 0.001871 0.44667 16.5517
35 3MHP FAD 0.01122 0.40159 30.7692
Pocket No.: 2; Query (leader) PDB : 4HMX; Ligand: FMN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4hmx.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4HMX; Ligand: WUB; Similar sites found: 26
This union binding pocket(no: 3) in the query (biounit: 4hmx.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1Y2W NAG 0.009235 0.42518 None
2 3R5Y F42 0.007896 0.4064 None
3 2OFE NAG 0.007329 0.43089 0.704225
4 2OFD NGA 0.00822 0.4276 0.704225
5 4Z2S NDG 0.009256 0.42487 0.704225
6 4Z2S NAG 0.009256 0.42487 0.704225
7 4IF4 BEF 0.02235 0.4044 0.961538
8 4F07 FAD 0.004898 0.4007 1.57895
9 1H6H PIB 0.009408 0.41153 2.0979
10 4WQM FAD 0.009682 0.40093 2.32558
11 5O0X FAD 0.003003 0.43711 3.25581
12 3CRZ FAD 0.002879 0.40403 3.25581
13 4USS GSH 0.01974 0.40581 3.72093
14 4QVB F42 0.00001282 0.49689 4.08163
15 3R5W F42 0.005731 0.40742 4.46429
16 2GMK AMP 0.001419 0.43284 4.80769
17 4K6B GLU 0.01309 0.41493 4.96894
18 4PEG 5GP 0.02633 0.40277 6.04651
19 3VO1 FAD 0.007458 0.40598 6.51163
20 5HCF BGC 0.04193 0.40025 8.37209
21 1N13 AG2 0.02033 0.40734 8.84956
22 3QDY CBS 0.01195 0.42005 9.09091
23 3QDW NDG 0.0135 0.41697 9.09091
24 3QDU CBS CBS 0.01721 0.41238 9.09091
25 3R5Z F42 0.004106 0.41897 16.5517
26 1SM4 FAD 0.007617 0.40557 19.0698
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