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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;
submit data
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 with APoc: 123
This union binding pocket(no: 1) in the query (biounit: 3ajh.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 5ML3 DL3 None
2 3VV1 GAL FUC None
3 5TFZ 7BC None
4 4WUP 3UF 1.20968
5 5TPU TYD 1.43885
6 3NV3 GAL NAG MAN 1.44928
7 3PFG TLO 1.6129
8 3PFG SAM 1.6129
9 5NEA 8V8 1.6129
10 5AE2 FYC 1.67173
11 5AE2 FAD 1.67173
12 4FGC PQ0 1.81818
13 3ZGJ RMN 2.01613
14 1J3R 6PG 2.10526
15 2GQR ADP 2.1097
16 4WW8 VD9 2.41935
17 5L2R MLA 2.41935
18 2OBD 2OB 2.41935
19 2HFN FMN 2.61438
20 3WXL ADP 2.82258
21 4G86 BNT 2.82258
22 4FFG 0U8 2.82258
23 5CJF 520 2.82258
24 2P7Q GG6 3.00752
25 4H69 10Y 3.09278
26 1SGJ OAA 3.16901
27 5F6U 5VK 3.18471
28 2Y2B AH0 3.20856
29 4D4U FUC NDG GAL FUC 3.22581
30 1ZB6 GST 3.22581
31 6MVU K4V 3.22581
32 4D52 GIV 3.22581
33 4D52 GXL 3.22581
34 3B9Z CO2 3.22581
35 4CVZ TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 3.22581
36 2HZQ STR 3.44828
37 5GLT BGC GAL NAG GAL 3.62903
38 5EY0 GTP 3.62903
39 3VMG 9CA 3.62903
40 6EOZ 58K 3.62903
41 6EOZ AKG 3.62903
42 1TT8 PHB 3.65854
43 2D6M LBT 3.77358
44 4WGF HX2 3.90244
45 6DIO CIT 4.03226
46 5LX9 OLB 4.43548
47 1OFZ FUC 4.43548
48 1UNB PN1 4.43548
49 1UNB AKG 4.43548
50 3FW3 ETS 4.43548
51 5O9W AKG 4.43548
52 3SCH TB6 4.54545
53 5HV0 AKG 4.60829
54 5D3X 4IP 4.79042
55 5OSW DIU 4.83871
56 2UUU PL3 4.83871
57 2UUU FAD 4.83871
58 3WV6 GAL BGC 4.83871
59 4WVW SLT 4.86111
60 5H9P TD2 5.06329
61 3QRC SCR 5.09554
62 1DRJ RIP 5.24194
63 4MOB ADP 5.24194
64 3STK PLM 5.30303
65 5E2N V14 5.64516
66 5EQY 5RA 5.64516
67 3EM0 CHD 5.7971
68 3LN0 52B 6.04839
69 2XN3 ID8 6.45161
70 1DMY AZM 6.45161
71 4RYV ZEA 6.45161
72 4RQL SNE 6.45161
73 1YRX FMN 6.61157
74 1W6P NDG GAL 6.71642
75 1Z6K OAA 6.82594
76 3TDC 0EU 6.85484
77 1FX8 BOG 6.85484
78 3FUR Z12 6.85484
79 1X0P FAD 6.99301
80 1QIN GIP 7.10383
81 5MBC FMN 7.25806
82 6FE1 V14 7.25806
83 4ZXA H8N 7.25806
84 5KEW 6SB 7.44681
85 1SLT NDG GAL 7.46269
86 5V3D FCN 7.58621
87 5LUN OGA 7.66129
88 4QCK ASD 7.66129
89 6D61 4AA 7.69231
90 4YGF AZM 7.69231
91 2QL9 CIT 8.24742
92 1C5C TK4 8.37209
93 2OVD DAO 8.79121
94 4K55 H6P 8.87097
95 6GNO XDI 8.88889
96 2WOR 2AN 9
97 4L4J NAG NAG BMA MAN NAG 9.04977
98 2A19 ANP 9.14286
99 5K21 6QF 9.21986
100 6F5U CQN 11.2903
101 2D5Z L35 11.6438
102 5VNF VAL THR SER VAL VAL 11.6935
103 3ZXE PGZ 12.0301
104 3G08 FEE 12.1212
105 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 12.1212
106 3RUG DB6 12.1212
107 3SCM LGN 12.1212
108 3QUZ QUV 12.1212
109 4MNS 2AX 13.2075
110 2Z77 HE7 13.6691
111 4XCB AKG 13.7097
112 4WO4 JLS 14
113 5C9J DAO 14.1414
114 5U98 1KX 14.1414
115 5XS3 VAL ARG SER ARG ARG CYS LEU ARG LEU 14.2857
116 4YLZ LAT NAG GAL 16.3399
117 3L9R L9Q 17.3469
118 3L9R L9R 17.3469
119 5C5T AKG 17.9825
120 1LSH PLD 22.1774
121 3Q8U ADP 22.9299
122 5NNT DPV 29.7297
123 3SK2 GRI 31.0606
Pocket No.: 2; Query (leader) PDB : 3AJH; Ligand: BL3; Similar sites found with APoc: 35
This union binding pocket(no: 2) in the query (biounit: 3ajh.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 2YG2 FLC 1.74419
2 3O01 DXC 2.01613
3 5E7G XYS BGC BGC XYS BGC XYS BGC BGC BGC 2.41935
4 2AG4 LP3 2.43902
5 1GEG GLC 3.22581
6 3UG4 AHR 3.22581
7 1NU4 MLA 4.12371
8 5YRI GLC GLC 4.22535
9 1A78 TDG 4.47761
10 5Y02 HBX 4.6729
11 4GN8 ASO 4.83871
12 3E8T UQ8 5
13 3TM0 B31 5.24194
14 2A1X AKG 5.24194
15 3MTX PGT 5.29801
16 3AGC RCC 5.43478
17 5N87 N66 6.85484
18 1RV1 IMZ 7.05882
19 4RJD TFP 7.57576
20 5UGW GSH 8
21 3GM5 CIT 8.80503
22 3E2M E2M 9.18919
23 2IYG FMN 10.4839
24 3CF6 SP1 10.4839
25 1M2Z BOG 11.6935
26 5TDF ADE 13.3065
27 6GH1 ARG LEU PRO ALA LYS ALA PRO LEU LEU 14
28 1LN1 DLP 14.486
29 3UPY FOM 14.5161
30 1EWF PC1 14.5161
31 5TVF PUT 15.2941
32 5T7I LAT NAG GAL 16.129
33 2Y69 CHD 18.75
34 5Z84 CHD 25.4237
35 5ZCO CHD 25.4237
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