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Receptor
PDB id Resolution Class Description Source Keywords
1ADD 2.4 Å EC: 3.5.4.4 A PRE-TRANSITION STATE MIMIC OF AN ENZYME: X-RAY STRUCTURE OF ADENOSINE DEAMINASE WITH BOUND 1-DEAZA-ADENOSINE AND Z INC-ACTIVATED WATER MUS MUSCULUS HYDROLASE(ACTING IN CYCLICAMIDINES)
Ref.: A PRE-TRANSITION-STATE MIMIC OF AN ENZYME: X-RAY STRUCTURE OF ADENOSINE DEAMINASE WITH BOUND 1-DEAZAADENOSINE AND ZINC-ACTIVATED WATER. BIOCHEMISTRY V. 32 1689 1993
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1DA A:353;
Valid;
none;
Ki = 0.18 uM
266.253 C11 H14 N4 O4 c1cnc...
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
2ADA 2.4 Å EC: 3.5.4.4 ATOMIC STRUCTURE OF ADENOSINE DEAMINASE COMPLEXED WITH A TRANSITION-STATE ANALOG: UNDERSTANDING CATALYSIS AND I MMUNODEFICIENCY MUTATIONS MUS MUSCULUS HYDROLASE AMINO ZINC COFACTOR BETA/ALPHA BARREL TRANSITION-STATE INHIBITOR
Ref.: ATOMIC STRUCTURE OF ADENOSINE DEAMINASE COMPLEXED WITH A TRANSITION-STATE ANALOG: UNDERSTANDING CATALYSIS AND IMMUNODEFICIENCY MUTATIONS. SCIENCE V. 252 1278 1991
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 2ADA Ki ~ 0.1 pM HPR C10 H14 N4 O5 c1nc2c(c(n....
2 1FKW Ki = 9 uM PUR C10 H13 N4 O4 c1c2c(ncn1....
3 1UIO Ki = 45 uM HPR C10 H14 N4 O5 c1nc2c(c(n....
4 1ADD Ki = 0.18 uM 1DA C11 H14 N4 O4 c1cnc2c(c1....
5 1UIP - PUR C10 H13 N4 O4 c1c2c(ncn1....
6 1A4M Ki = 0.16 pM PRH C10 H15 N4 O5 c1[nH+]c2c....
7 1FKX Ki = 6 mM PRH C10 H15 N4 O5 c1[nH+]c2c....
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: 1DA; Similar ligands found: 32
No: Ligand ECFP6 Tc MDL keys Tc
1 1DA 1 1
2 ADN 0.580645 1
3 RAB 0.580645 1
4 XYA 0.580645 1
5 26A 0.522388 0.893939
6 AD3 0.514706 1
7 MTP 0.507463 0.852941
8 2FA 0.5 0.924242
9 6MD 0.5 0.952381
10 6CR 0.485714 0.910448
11 5N5 0.470588 0.967742
12 5CD 0.463768 0.920635
13 A4D 0.463768 0.967742
14 MTA 0.452055 0.878788
15 EP4 0.444444 0.852941
16 DTA 0.438356 0.865672
17 M2T 0.438356 0.828571
18 A 0.428571 0.842857
19 AMP 0.428571 0.842857
20 EKK 0.422535 0.923077
21 3DH 0.421053 0.878788
22 3AM 0.415584 0.828571
23 IVH 0.414634 0.835616
24 MZR 0.411765 0.859375
25 ZAS 0.410256 0.84058
26 LMS 0.410256 0.7375
27 GMP 0.407895 0.882353
28 SRA 0.405063 0.797297
29 6RE 0.405063 0.830986
30 DSH 0.4 0.842857
31 AOC 0.4 0.907692
32 TBN 0.4 0.983607
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2ADA; Ligand: HPR; Similar sites found with APoc: 76
This union binding pocket(no: 1) in the query (biounit: 2ada.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 5FII PHE 1.13636
2 4AQL TXC 1.42045
3 2G3F IZC 2.27273
4 6I6X H6B 2.27273
5 6I6R H62 2.27273
6 3AJ6 NGA 2.44755
7 3LGS ADE 2.62172
8 1SR7 MOF 2.7027
9 1M1B SPV 2.71186
10 3OQJ 3CX 2.72374
11 4GCZ FMN 2.85714
12 4MDB RLT 3.11111
13 2VZ0 NAP 3.125
14 2VZ0 D64 3.125
15 3O7U O7U 3.27869
16 5NCB JZ3 3.40909
17 1U6R ADP 3.40909
18 1P1M MET 3.69318
19 2B56 U5P 3.69318
20 3QVP FAD 3.69318
21 2CYC TYR 3.69318
22 4IF4 BEF 3.84615
23 2Z6C FMN 3.87597
24 2E3N 6CM 3.92157
25 3KO0 TFP 3.9604
26 4YRD 3IT 3.97727
27 3ROE THM 3.97727
28 3P9T TCL 4.10959
29 4D4U FUC GAL 4.12698
30 2ART LPA AMP 4.19847
31 4AMW 5DI 4.26136
32 6G5Q EMZ 4.51128
33 3D72 FAD 4.69799
34 5DKK FMN 4.82759
35 4RZB NFQ 4.82955
36 3QPB URA 4.96454
37 4GBD MCF 5.11364
38 1QNF HDF 5.11364
39 1QNF FAD 5.11364
40 2W92 NGT 5.39773
41 4CQB MLI 5.39773
42 3P7N FMN 5.42636
43 3T50 FMN 5.46875
44 4YJK URA 5.55556
45 4YEE 4CQ 5.55556
46 1SZ0 M6P 5.68182
47 4EES FMN 6.08696
48 4A34 FUL 6.12245
49 5MB4 NAG 6.25
50 2WKQ FMN 6.53409
51 4GN8 ASO 6.68896
52 4WCX MET 7.38636
53 5LY1 PPI 7.38636
54 2CYB TYR 7.38636
55 1BGQ RDC 7.67045
56 3VKC FPQ 7.69231
57 2PR5 FMN 8.33333
58 4WUJ FMN 8.84354
59 2V0U FMN 8.90411
60 2QJY UQ2 8.92193
61 2WHP HI6 9.09091
62 5AE2 FYC 9.375
63 5AE2 FAD 9.375
64 6C5F 7L9 9.40171
65 5DJT FMN 9.83607
66 5EFW FMN 10
67 1A27 EST 10.7266
68 5ANU 58T 11.3924
69 1NSZ GLC 11.8156
70 2FKA BEF 12.4031
71 5SVV FMN 12.4088
72 4R38 RBF 13.5714
73 2YIP YIO 14.4928
74 4O0L NDP 15.6364
75 5W10 CMP 18.4615
76 1VKF CIT 24.4681
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