Receptor
PDB id Resolution Class Description Source Keywords
1rri 2 Å EC: 4.1.2.25 DHNA COMPLEX WITH 3-(5-AMINO-7-HYDROXY-[1,2,3] TRIAZOLO [4,5 D]PYRIMIDIN-2-YL)-BENZOIC ACID STAPHYLOCOCCUS AUREUS DHNA COMPLEX WITH 3-(5-AMINO-7-HYDROXY-[123] TRIAZOLO [45D]PYRIMIDIN-2-YL)-BENZOIC ACID LYASE
Ref.: DISCOVERY OF POTENT INHIBITORS OF DIHYDRONEOPTERIN USING CRYSTALEAD HIGH-THROUGHPUT X-RAY CRYSTALLOGRA SCREENING AND STRUCTURE-DIRECTED LEAD OPTIMIZATION. J.MED.CHEM. V. 47 1709 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
A45 A:1001;
 Valid;
 none;
 ic50 = 1.5 uM
272.22 C11 H8 N6 O3 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1RSD 2.5 Å EC: 4.1.2.25 DHNA COMPLEX WITH 3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5- D]PYRIMIDIN-2-YL)-N-[2-(2-HYDROXYMETHYL-PHENYLSULFANYL)-BENB ENZAMIDE STAPHYLOCOCCUS AUREUS DHNA 78-DIHYDRONEOPTERIN ALDOLASE 3-(5-AMINO-7-HYDROXY-[13]TRIAZOLO[45-D]PYRIMIDIN-2-YL)-N-[2-(2-HYDROXYMETHYL- PHENYLSULFANYL)-BENZYL]-BENZAMIDE LYASE
Ref.: DISCOVERY OF POTENT INHIBITORS OF DIHYDRONEOPTERIN USING CRYSTALEAD HIGH-THROUGHPUT X-RAY CRYSTALLOGRA SCREENING AND STRUCTURE-DIRECTED LEAD OPTIMIZATION. J.MED.CHEM. V. 47 1709 2004
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2NM3 - MPU C9 H11 N5 O4 c1c(nc2c(n....
2 1RRW ic50 = 28 uM 9MG C6 H7 N5 O Cn1cnc2c1n....
3 1RSD ic50 = 0.3 uM PSB C25 H21 N7 O3 S c1ccc(c(c1....
4 2DHN - PH2 C7 H9 N5 O2 C1C(=NC2=C....
5 1RRI ic50 = 1.5 uM A45 C11 H8 N6 O3 c1cc(cc(c1....
6 1RSI ic50 = 38 uM 977 C10 H8 Br N3 O c1ccc(cc1)....
7 2NM2 - NEU C9 H11 N5 O4 c1c(nc2c(n....
8 1RS2 ic50 = 50 uM 209 C7 H9 N5 O2 CN1c2c(nc(....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2NM3 - MPU C9 H11 N5 O4 c1c(nc2c(n....
2 1RRW ic50 = 28 uM 9MG C6 H7 N5 O Cn1cnc2c1n....
3 1RSD ic50 = 0.3 uM PSB C25 H21 N7 O3 S c1ccc(c(c1....
4 2DHN - PH2 C7 H9 N5 O2 C1C(=NC2=C....
5 1RRI ic50 = 1.5 uM A45 C11 H8 N6 O3 c1cc(cc(c1....
6 1RSI ic50 = 38 uM 977 C10 H8 Br N3 O c1ccc(cc1)....
7 2NM2 - NEU C9 H11 N5 O4 c1c(nc2c(n....
8 1RS2 ic50 = 50 uM 209 C7 H9 N5 O2 CN1c2c(nc(....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1SQL - GUN C5 H5 N5 O c1[nH]c2c(....
2 2NM3 - MPU C9 H11 N5 O4 c1c(nc2c(n....
3 1RRW ic50 = 28 uM 9MG C6 H7 N5 O Cn1cnc2c1n....
4 1RSD ic50 = 0.3 uM PSB C25 H21 N7 O3 S c1ccc(c(c1....
5 2DHN - PH2 C7 H9 N5 O2 C1C(=NC2=C....
6 1RRI ic50 = 1.5 uM A45 C11 H8 N6 O3 c1cc(cc(c1....
7 1RSI ic50 = 38 uM 977 C10 H8 Br N3 O c1ccc(cc1)....
8 2NM2 - NEU C9 H11 N5 O4 c1c(nc2c(n....
9 1RS2 ic50 = 50 uM 209 C7 H9 N5 O2 CN1c2c(nc(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: A45; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 A45 1 1
2 PSB 0.533333 0.823529
Similar Ligands (3D)
Ligand no: 1; Ligand: A45; Similar ligands found: 138
No: Ligand Similarity coefficient
1 MT6 0.9556
2 T21 0.9526
3 U14 0.9410
4 WG8 0.9348
5 6FX 0.9334
6 OUA 0.9319
7 97K 0.9269
8 OUG 0.9229
9 6F3 0.9227
10 TVZ 0.9192
11 BZC 0.9161
12 338 0.9161
13 123 0.9153
14 IDZ 0.9148
15 Q19 0.9137
16 4RG 0.9122
17 3Q0 0.9119
18 CR4 0.9108
19 1V8 0.9093
20 LU2 0.9075
21 BMZ 0.9073
22 122 0.9061
23 OLU 0.9045
24 0HV 0.9028
25 ESJ 0.9022
26 120 0.9022
27 2QU 0.9020
28 1XS 0.9018
29 MTB 0.9003
30 4KN 0.8995
31 802 0.8992
32 797 0.8988
33 1UR 0.8974
34 U12 0.8970
35 NXY 0.8962
36 68C 0.8958
37 0NJ 0.8958
38 8KW 0.8956
39 27F 0.8949
40 6BK 0.8945
41 DFL 0.8940
42 NFL 0.8938
43 STL 0.8930
44 B06 0.8926
45 GQZ 0.8923
46 0RB 0.8922
47 88X 0.8920
48 08C 0.8917
49 JCQ 0.8912
50 1V0 0.8907
51 KVD 0.8907
52 6JP 0.8906
53 20D 0.8894
54 XYS AZI XYS 0.8889
55 907 0.8883
56 FSE 0.8878
57 334 0.8873
58 XAV 0.8863
59 1UT 0.8863
60 A05 0.8854
61 A63 0.8851
62 E2N 0.8846
63 C0V 0.8845
64 0SY 0.8839
65 F08 0.8838
66 4CN 0.8837
67 Q2S 0.8836
68 1V1 0.8834
69 J8D 0.8823
70 A64 0.8818
71 F36 0.8817
72 TH1 0.8812
73 HWB 0.8812
74 A8D 0.8810
75 KWV 0.8809
76 8M5 0.8806
77 S1C 0.8802
78 6H2 0.8796
79 5M2 0.8795
80 UV4 0.8792
81 5YA 0.8782
82 8E3 0.8779
83 5BX 0.8778
84 397 0.8777
85 BXS 0.8775
86 A9E 0.8774
87 LOX XYP 0.8772
88 GOW 0.8768
89 XYP XYP 0.8768
90 29F 0.8766
91 IMK 0.8758
92 NU3 0.8756
93 FLF 0.8753
94 S0D 0.8752
95 W2E 0.8746
96 785 0.8740
97 GN5 0.8737
98 DFV 0.8736
99 DMB 0.8735
100 ZEA 0.8726
101 4YE 0.8712
102 3Q1 0.8710
103 C4F 0.8705
104 2OX 0.8694
105 LZ7 0.8692
106 6JM 0.8686
107 5WW 0.8685
108 GF7 0.8682
109 U4J 0.8681
110 XYP XIM 0.8680
111 31F 0.8676
112 581 0.8668
113 F13 0.8661
114 T5J 0.8654
115 H6D 0.8654
116 GT2 0.8653
117 4G2 0.8650
118 4YF 0.8647
119 CC7 0.8641
120 2PH 0.8641
121 O53 0.8634
122 PE2 0.8633
123 5F1 0.8633
124 DS8 0.8633
125 23M 0.8625
126 H32 0.8619
127 M16 0.8606
128 MYU 0.8604
129 I0D 0.8604
130 Y3J 0.8602
131 8GP 0.8599
132 26A 0.8598
133 XYS XYS 0.8598
134 AX1 0.8593
135 0MB 0.8592
136 7G1 0.8589
137 5R9 0.8533
138 DQH 0.8520
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1RSD; Ligand: PSB; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1rsd.bio1) has 54 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1RSD; Ligand: PSB; 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: 1rsd.bio1) has 54 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1RSD; Ligand: PSB; 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: 1rsd.bio1) has 54 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1RSD; Ligand: PSB; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1rsd.bio1) has 54 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1RSD; Ligand: PSB; 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: 1rsd.bio1) has 54 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 1RSD; Ligand: PSB; 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: 1rsd.bio1) has 54 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 1RSD; Ligand: PSB; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 1rsd.bio1) has 54 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1RSD; Ligand: PSB; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 1rsd.bio1) has 54 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback