Receptor
PDB id Resolution Class Description Source Keywords
5EK3 2.21 Å EC: 1.13.11.42 CRYSTAL STRUCTURE OF THE INDOLEAMINE 2,3-DIOXYGENAGSE 1 (IDO COMPLEXED WITH NLG919 ANALOGUE HOMO SAPIENS INHIBITOR OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: IMPORTANT HYDROGEN BOND NETWORKS IN INDOLEAMINE 2,3-DIOXYGENASE 1 (IDO1) INHIBITOR DESIGN REVEALED CRYSTAL STRUCTURES OF IMIDAZOLEISOINDOLE DERIVATIVE IDO1 J.MED.CHEM. V. 59 282 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5PK B:502;
A:502;
Valid;
Valid;
none;
none;
ic50 = 38 nM
282.38 C18 H22 N2 O c1ccc...
HEM B:501;
A:501;
Part of Protein;
Part of Protein;
none;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5EK3 2.21 Å EC: 1.13.11.42 CRYSTAL STRUCTURE OF THE INDOLEAMINE 2,3-DIOXYGENAGSE 1 (IDO COMPLEXED WITH NLG919 ANALOGUE HOMO SAPIENS INHIBITOR OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: IMPORTANT HYDROGEN BOND NETWORKS IN INDOLEAMINE 2,3-DIOXYGENASE 1 (IDO1) INHIBITOR DESIGN REVEALED CRYSTAL STRUCTURES OF IMIDAZOLEISOINDOLE DERIVATIVE IDO1 J.MED.CHEM. V. 59 282 2016
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5EK3 ic50 = 38 nM 5PK C18 H22 N2 O c1ccc2c(c1....
2 2D0T - PIM C9 H8 N2 c1ccc(cc1)....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5EK3 ic50 = 38 nM 5PK C18 H22 N2 O c1ccc2c(c1....
2 2D0T - PIM C9 H8 N2 c1ccc(cc1)....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5EK3 ic50 = 38 nM 5PK C18 H22 N2 O c1ccc2c(c1....
2 2D0T - PIM C9 H8 N2 c1ccc(cc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 5PK; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 5PK 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5EK3; Ligand: 5PK; Similar sites found: 23
This union binding pocket(no: 1) in the query (biounit: 5ek3.bio2) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1IDA 0PO 0.04977 0.40029 None
2 4I6G FAD 0.01676 0.4146 1.48883
3 2VAR ANP 0.04787 0.40984 1.91693
4 5LXM ADP 0.01516 0.40343 2.12014
5 2ZE7 DST 0.023 0.40754 2.37154
6 5O4J 9KH 0.04521 0.40154 2.91971
7 5O4J SAH 0.04521 0.40154 2.91971
8 5O4J PJL 0.04358 0.40137 2.91971
9 2WVZ KIF 0.01055 0.40683 2.97767
10 2NW9 FT6 0.02747 0.40219 3.92157
11 2B96 ANN 0.02127 0.40331 4.06504
12 3KDU NKS 0.02571 0.42546 4.33213
13 2NYA MGD 0.004821 0.45839 4.4665
14 1MGP PLM 0.03093 0.40091 4.47284
15 2IV2 MGD 0.02118 0.42114 5.7072
16 4LZJ 22H 0.0216 0.40754 5.94059
17 5TI9 NFK 0.00002213 0.53274 7.10526
18 5T8U LPA 0.008345 0.41176 7.77778
19 1G8K MGD 0.04104 0.42639 9.02256
20 5EYK 5U5 0.03173 0.40034 13.0435
21 3UIE ADX 0.01388 0.40916 14.6402
22 4NG2 OHN 0.01446 0.41644 18.5841
23 2X68 CTE 0.0001363 0.50084 18.6104
Pocket No.: 2; Query (leader) PDB : 5EK3; Ligand: 5PK; Similar sites found: 12
This union binding pocket(no: 2) in the query (biounit: 5ek3.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3FS1 MYR 0.01733 0.40057 1.73913
2 5FJN FAD 0.04644 0.40819 2.48139
3 3EYA TDP 0.03159 0.40044 2.72953
4 4CLI 5P8 0.04086 0.41039 2.75229
5 1M7G ADP 0.02214 0.41106 5.6872
6 2IV2 2MD 0.01628 0.4217 5.7072
7 2OFW ADX 0.01512 0.41078 5.76923
8 4LY9 1YY 0.0226 0.43008 9.67742
9 4LY9 S6P 0.0227 0.42842 9.67742
10 4C2V YJA 0.03423 0.40244 12.2807
11 5L2Z 70C 0.03356 0.40845 15.3543
12 5CB8 ADX 0.01193 0.40855 16.7513
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