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Receptor
PDB id Resolution Class Description Source Keywords
1O5R 2.35 Å EC: 3.5.4.4 CRYSTAL STRUCTURE OF ADENOSINE DEAMINASE COMPLEXED WITH A PO INHIBITOR BOS TAURUS BETA BARREL ZINC HYDROLASE
Ref.: STRUCTURE-BASED DESIGN, SYNTHESIS, AND STRUCTURE-AC RELATIONSHIP STUDIES OF NOVEL NON-NUCLEOSIDE ADENOS DEAMINASE INHIBITORS J.MED.CHEM. V. 47 3730 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FR9 A:1001;
Valid;
none;
Ki = 7.5 nM
446.502 C24 H26 N6 O3 c1ccc...
ZN A:400;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1O5R 2.35 Å EC: 3.5.4.4 CRYSTAL STRUCTURE OF ADENOSINE DEAMINASE COMPLEXED WITH A PO INHIBITOR BOS TAURUS BETA BARREL ZINC HYDROLASE
Ref.: STRUCTURE-BASED DESIGN, SYNTHESIS, AND STRUCTURE-AC RELATIONSHIP STUDIES OF NOVEL NON-NUCLEOSIDE ADENOS DEAMINASE INHIBITORS J.MED.CHEM. V. 47 3730 2004
Members (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1KRM - PRH C10 H15 N4 O5 c1[nH+]c2c....
2 1QXL Ki = 11 nM FR8 C27 H31 N5 O3 c1ccc(cc1)....
3 1UML Ki = 30 nM FR4 C25 H27 N5 O3 c1ccc(cc1)....
4 2E1W Ki = 11 nM FR6 C19 H21 N3 O2 C[C@@H]([C....
5 1WXY - FRK C21 H22 N2 O3 S CCCCCC(=O)....
6 1NDV Ki = 1.2 uM FR0 C16 H15 N7 S2 c1ccc2c(c1....
7 1NDY Ki = 0.68 uM FR3 C18 H19 N3 O2 c1ccc2c(c1....
8 1O5R Ki = 7.5 nM FR9 C24 H26 N6 O3 c1ccc(cc1)....
9 1NDW Ki = 5.9 uM FR2 C14 H17 N3 O2 c1ccc(cc1)....
10 1V79 Ki = 13 nM FR7 C15 H17 Cl2 N3 O2 C[C@@H]([C....
11 1V7A Ki = 9.8 nM FRC C19 H21 N3 O3 C[C@@H]([C....
12 1NDZ Ki = 7.7 nM FR5 C27 H29 N7 O3 Cn1c2ccccc....
70% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1KRM - PRH C10 H15 N4 O5 c1[nH+]c2c....
2 1QXL Ki = 11 nM FR8 C27 H31 N5 O3 c1ccc(cc1)....
3 1UML Ki = 30 nM FR4 C25 H27 N5 O3 c1ccc(cc1)....
4 2E1W Ki = 11 nM FR6 C19 H21 N3 O2 C[C@@H]([C....
5 1WXY - FRK C21 H22 N2 O3 S CCCCCC(=O)....
6 1NDV Ki = 1.2 uM FR0 C16 H15 N7 S2 c1ccc2c(c1....
7 1NDY Ki = 0.68 uM FR3 C18 H19 N3 O2 c1ccc2c(c1....
8 1O5R Ki = 7.5 nM FR9 C24 H26 N6 O3 c1ccc(cc1)....
9 1NDW Ki = 5.9 uM FR2 C14 H17 N3 O2 c1ccc(cc1)....
10 1V79 Ki = 13 nM FR7 C15 H17 Cl2 N3 O2 C[C@@H]([C....
11 1V7A Ki = 9.8 nM FRC C19 H21 N3 O3 C[C@@H]([C....
12 1NDZ Ki = 7.7 nM FR5 C27 H29 N7 O3 Cn1c2ccccc....
13 2ADA Ki ~ 0.1 pM HPR C10 H14 N4 O5 c1nc2c(c(n....
14 1FKW Ki = 9 uM PUR C10 H13 N4 O4 c1c2c(ncn1....
15 1UIO Ki = 45 uM HPR C10 H14 N4 O5 c1nc2c(c(n....
16 1ADD Ki = 0.18 uM 1DA C11 H14 N4 O4 c1cnc2c(c1....
17 1UIP - PUR C10 H13 N4 O4 c1c2c(ncn1....
18 1A4M Ki = 0.16 pM PRH C10 H15 N4 O5 c1[nH+]c2c....
19 1FKX Ki = 6 mM PRH C10 H15 N4 O5 c1[nH+]c2c....
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1KRM - PRH C10 H15 N4 O5 c1[nH+]c2c....
2 1QXL Ki = 11 nM FR8 C27 H31 N5 O3 c1ccc(cc1)....
3 1UML Ki = 30 nM FR4 C25 H27 N5 O3 c1ccc(cc1)....
4 2E1W Ki = 11 nM FR6 C19 H21 N3 O2 C[C@@H]([C....
5 1WXY - FRK C21 H22 N2 O3 S CCCCCC(=O)....
6 1NDV Ki = 1.2 uM FR0 C16 H15 N7 S2 c1ccc2c(c1....
7 1NDY Ki = 0.68 uM FR3 C18 H19 N3 O2 c1ccc2c(c1....
8 1O5R Ki = 7.5 nM FR9 C24 H26 N6 O3 c1ccc(cc1)....
9 1NDW Ki = 5.9 uM FR2 C14 H17 N3 O2 c1ccc(cc1)....
10 1V79 Ki = 13 nM FR7 C15 H17 Cl2 N3 O2 C[C@@H]([C....
11 1V7A Ki = 9.8 nM FRC C19 H21 N3 O3 C[C@@H]([C....
12 1NDZ Ki = 7.7 nM FR5 C27 H29 N7 O3 Cn1c2ccccc....
13 2ADA Ki ~ 0.1 pM HPR C10 H14 N4 O5 c1nc2c(c(n....
14 1FKW Ki = 9 uM PUR C10 H13 N4 O4 c1c2c(ncn1....
15 1UIO Ki = 45 uM HPR C10 H14 N4 O5 c1nc2c(c(n....
16 1ADD Ki = 0.18 uM 1DA C11 H14 N4 O4 c1cnc2c(c1....
17 1UIP - PUR C10 H13 N4 O4 c1c2c(ncn1....
18 1A4M Ki = 0.16 pM PRH C10 H15 N4 O5 c1[nH+]c2c....
19 1FKX Ki = 6 mM PRH C10 H15 N4 O5 c1[nH+]c2c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FR9; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 FR9 1 1
2 FR4 0.72449 0.901639
3 FR8 0.68932 0.901639
4 FR5 0.607143 0.808824
5 FR2 0.44086 0.810345
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1O5R; Ligand: FR9; Similar sites found with APoc: 69
This union binding pocket(no: 1) in the query (biounit: 1o5r.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
1 3KP6 SAL None
2 1HBK MYR None
3 3B6R ADP 1.68539
4 1VRP ADP 1.68539
5 4CQB MLI 1.96629
6 1UAS GLA 1.96629
7 3DGB MUC 1.96629
8 4AQL TXC 2.24719
9 6D6W GCU 2.24719
10 2AL2 PEP 2.24719
11 5M60 BGC 2.24719
12 1SQI 869 2.52809
13 5ENZ UDP 2.52809
14 5HSS 64Z 2.52809
15 4LH7 NMN 2.78638
16 3W6X HZP 3.05677
17 2EFJ 37T 3.08989
18 5ERM 210 3.08989
19 5V1B 8UY 3.33333
20 5U97 PIT 3.37079
21 5EZU MYR 3.37079
22 3ETG GWD 3.37079
23 5WS9 ATP 3.37079
24 3O7U O7U 3.65169
25 6D50 GCB 3.65169
26 2R0H CTO 3.65854
27 4XJ7 ADE 3.74532
28 5E70 RCD 3.93258
29 1XPJ TLA 3.96825
30 2PNZ 5GP 3.97112
31 2JBM SRT 4.01338
32 4RZB NFQ 4.21348
33 4UTW RFW 4.21348
34 4R38 RBF 4.28571
35 6FBA D48 4.29799
36 1Y4Z PCI 4.49438
37 4ZSI 4R1 4.67836
38 3CTL S6P 4.7619
39 6CA4 MLI 4.8
40 3QPB URA 4.96454
41 2ABJ CBC 5.05618
42 4YJK URA 5.15873
43 4XCP PLM 5.29412
44 1VKF CIT 5.31915
45 5L7G LYS SER LEU LEU GLN GLN LEU LEU THR GLU 5.33708
46 1TFZ 869 5.33708
47 1U6R ADP 5.61798
48 3VKX T3 5.74713
49 1MFI FHC 6.14035
50 4IF4 BEF 6.25
51 1P1M MET 6.74157
52 1RL4 BL5 6.91489
53 4GBD MCF 7.02247
54 5YK1 ANP 7.02247
55 2W3L DRO 7.63889
56 4GLW 0XT 7.86885
57 3VKC FPQ 8.04196
58 6FOF LAT 8.16327
59 1RV1 IMZ 8.23529
60 3ZPG 5GP 8.70786
61 3BP1 GUN 8.96552
62 3GL0 HXX 9.74212
63 4UBP HAE 9.90099
64 1W8S FBP 10.2662
65 2FKA BEF 10.8527
66 5EPQ OLA 10.9756
67 1B4U DHB 12.2302
68 3QP4 HL0 14.2857
69 1FWE HAE 36
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