Receptor
PDB id Resolution Class Description Source Keywords
3AJH 2.25 Å EC: 1.3.7.5 CRYSTAL STRUCTURE OF PCYA V225D-BILIVERDIN XIII ALPHA COMPLE SYNECHOCYSTIS ALPHA/BETA/ALPHA SANDWICH OXIDOREDUCTASE
Ref.: ONE RESIDUE SUBSTITUTION IN PCYA LEADS TO UNEXPECTE IN TETRAPYRROLE SUBSTRATE BINDING. BIOCHEM.BIOPHYS.RES.COMMUN. V. 402 373 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BL3 A:250;
B:250;
Valid;
Valid;
none;
none;
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582.646 C33 H34 N4 O6 Cc1c(...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3AJH 2.25 Å EC: 1.3.7.5 CRYSTAL STRUCTURE OF PCYA V225D-BILIVERDIN XIII ALPHA COMPLE SYNECHOCYSTIS ALPHA/BETA/ALPHA SANDWICH OXIDOREDUCTASE
Ref.: ONE RESIDUE SUBSTITUTION IN PCYA LEADS TO UNEXPECTE IN TETRAPYRROLE SUBSTRATE BINDING. BIOCHEM.BIOPHYS.RES.COMMUN. V. 402 373 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3AJH - BL3 C33 H34 N4 O6 Cc1c(c([nH....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3AJH - BL3 C33 H34 N4 O6 Cc1c(c([nH....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3AJH - BL3 C33 H34 N4 O6 Cc1c(c([nH....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BL3; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 BL3 1 1
2 BLA 0.883721 1
3 MBV 0.495146 0.962264
4 LBV 0.413223 0.981132
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3AJH; Ligand: BL3; Similar sites found: 45
This union binding pocket(no: 1) in the query (biounit: 3ajh.bio2) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5ML3 DL3 0.005084 0.4293 None
2 5TFZ 7BC 0.01316 0.4103 None
3 5TPU TYD 0.04087 0.40577 1.43885
4 3PFG TLO 0.005283 0.43271 1.6129
5 4Q0L V14 0.001588 0.4372 2.41935
6 2HFN FMN 0.003959 0.41448 2.61438
7 5CJF 520 0.01328 0.40195 2.82258
8 5F6U 5VK 0.02555 0.40831 3.18471
9 2Y2B AH0 0.0182 0.40777 3.20856
10 4D4U FUC NDG GAL FUC 0.01555 0.41619 3.22581
11 1ZB6 GST 0.007153 0.41403 3.22581
12 3B9Z CO2 0.03919 0.40331 3.22581
13 5JSD ACY 1GN GAL 1GN BGC ACY GAL BGC 0.006829 0.42547 4.03226
14 5D3X 4IP 0.01431 0.41676 4.79042
15 2UUU PL3 0.01131 0.42718 4.83871
16 2UUU FAD 0.01131 0.42718 4.83871
17 3WV6 GAL BGC 0.003902 0.42609 4.83871
18 4WVW SLT 0.006373 0.41263 4.86111
19 3AGC RCC 0.005757 0.41548 5.43478
20 3EM0 CHD 0.02192 0.40541 5.7971
21 4RQL SNE 0.02001 0.40124 6.45161
22 4DE9 VTP 0.01545 0.40016 6.45161
23 1W6P NDG GAL 0.01771 0.40271 6.71642
24 3TDC 0EU 0.0001154 0.47615 6.85484
25 3FUR Z12 0.02397 0.40525 6.85484
26 4ZXA H8N 0.01806 0.40346 7.25806
27 5KEW 6SB 0.009534 0.41726 7.44681
28 5V3D FCN 0.01957 0.40483 7.58621
29 5LUN OGA 0.01777 0.40814 7.66129
30 4QCK ASD 0.002182 0.40686 7.66129
31 2OVD DAO 0.01145 0.42065 8.79121
32 2A19 ANP 0.006811 0.41994 9.14286
33 2D5Z L35 0.01617 0.43127 11.6438
34 3G08 FEE 0.008654 0.43206 12.1212
35 3RUG DB6 0.01892 0.41099 12.1212
36 3SCM LGN 0.03518 0.40314 12.1212
37 4MNS 2AX 0.02016 0.41047 13.2075
38 2WA4 069 0.01171 0.40454 13.3065
39 5U98 1KX 0.02122 0.40338 14.1414
40 5L2J 6UL 0.04634 0.40222 14.2857
41 5L2J 70E 0.04881 0.40222 14.2857
42 3L9R L9Q 0.007726 0.41751 17.3469
43 3L9R L9R 0.009712 0.41627 17.3469
44 5C5T AKG 0.02077 0.40043 17.9825
45 1LSH PLD 0.002291 0.43631 22.1774
Pocket No.: 2; Query (leader) PDB : 3AJH; Ligand: BL3; Similar sites found: 15
This union binding pocket(no: 2) in the query (biounit: 3ajh.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2YG2 FLC 0.01302 0.40476 1.74419
2 3S7O LBV 0.01585 0.40725 2.41935
3 5E7G XYS BGC BGC XYS BGC XYS BGC BGC BGC 0.01526 0.40085 2.41935
4 1GEG GLC 0.01425 0.44828 3.22581
5 3FW3 ETS 0.004274 0.41686 4.43548
6 3E8T UQ8 0.04333 0.40421 5
7 3MTX PGT 0.02203 0.40042 5.29801
8 5N87 N66 0.008428 0.42384 6.85484
9 5UGW GSH 0.02589 0.40421 8
10 3E2M E2M 0.02385 0.41744 9.18919
11 2IYG FMN 0.003948 0.42264 10.4839
12 1LN1 DLP 0.01595 0.40828 14.486
13 3UPY FOM 0.006526 0.4256 14.5161
14 1EWF PC1 0.0298 0.40227 14.5161
15 5T7I LAT NAG GAL 0.008854 0.42016 16.129
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