Receptor
PDB id Resolution Class Description Source Keywords
1M9N 1.93 Å EC: 2.1.2.3 CRYSTAL STRUCTURE OF THE HOMODIMERIC BIFUNCTIONAL TRANSFORMY CYCLOHYDROLASE ENZYME AVIAN ATIC IN COMPLEX WITH AICAR AND 1 .93 ANGSTROMS. GALLUS GALLUS HOMODIMER 2 FUNCTIONAL DOMAINS; IMPCH DOMAIN = ALPHA/BETA/AAICAR TFASE = 2 ALPHA/BETA/ALPHA DOMAINS 1 ALPHA + BETA DOTRANSFERASE HYDROLASE
Ref.: STRUCTURAL INSIGHTS INTO THE AVIAN AICAR TRANSFORMY MECHANISM. BIOCHEMISTRY V. 41 15505 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AMZ A:1001;
B:1002;
Valid;
Valid;
none;
none;
submit data
338.211 C9 H15 N4 O8 P c1nc(...
K A:594;
B:594;
Part of Protein;
Part of Protein;
none;
none;
submit data
39.098 K [K+]
XMP A:1003;
B:1004;
Valid;
Valid;
none;
none;
Ki = 0.12 uM
365.213 C10 H14 N4 O9 P c1[nH...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1OZ0 2.5 Å EC: 2.1.2.3 CRYSTAL STRUCTURE OF THE HOMODIMERIC BIFUNCTIONAL TRANSFORMYLASE AND CYCLOHYDROLASE ENZYME AVIAN ATIC IN C OMPLEX WITH A MULTISUBSTRATE ADDUCT INHIBITOR BETA-DADF. GALLUS GALLUS HOMODIMER 2 FUNCTIONAL DOMAINS IMPCH DOMAIN = ALPHA/BETA/ALPHA AICAR TFASE = 2 ALPHA/BETA/ALPHA DOMAINS1 ALPHA + BETA DOMAIN TRANSFERASE HYDROLASE
Ref.: STRUCTURE OF AVIAN AICAR TRANSFORMYLASE WITH A MULTISUBSTRATE ADDUCT INHIBITOR BETA-DADF IDENTIFIES THE FOLATE BINDING SITE. BIOCHEMISTRY V. 42 10904 2003
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1M9N Ki = 0.12 uM XMP C10 H14 N4 O9 P c1[nH+]c2c....
2 2B1G Ki = 0.23 uM 13A C9 H12 N4 O7 S c1nc2c(n1[....
3 1THZ Ki = 7.1 uM 326 C18 H16 N4 O9 S2 Cc1cc(ccc1....
4 2B1I Ki = 0.15 uM 93A C9 H13 N4 O10 P S c1nc2c(n1[....
5 1G8M - G C10 H14 N5 O8 P c1nc2c(n1[....
6 1OZ0 Kd = 20 nM MS1 C32 H34 N9 O15 P c1cc(ccc1C....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1M9N Ki = 0.12 uM XMP C10 H14 N4 O9 P c1[nH+]c2c....
2 2B1G Ki = 0.23 uM 13A C9 H12 N4 O7 S c1nc2c(n1[....
3 1THZ Ki = 7.1 uM 326 C18 H16 N4 O9 S2 Cc1cc(ccc1....
4 2B1I Ki = 0.15 uM 93A C9 H13 N4 O10 P S c1nc2c(n1[....
5 1G8M - G C10 H14 N5 O8 P c1nc2c(n1[....
6 1OZ0 Kd = 20 nM MS1 C32 H34 N9 O15 P c1cc(ccc1C....
7 1PKX Ki = 0.12 uM XMP C10 H14 N4 O9 P c1[nH+]c2c....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1M9N Ki = 0.12 uM XMP C10 H14 N4 O9 P c1[nH+]c2c....
2 2B1G Ki = 0.23 uM 13A C9 H12 N4 O7 S c1nc2c(n1[....
3 1THZ Ki = 7.1 uM 326 C18 H16 N4 O9 S2 Cc1cc(ccc1....
4 2B1I Ki = 0.15 uM 93A C9 H13 N4 O10 P S c1nc2c(n1[....
5 1G8M - G C10 H14 N5 O8 P c1nc2c(n1[....
6 1OZ0 Kd = 20 nM MS1 C32 H34 N9 O15 P c1cc(ccc1C....
7 1PKX Ki = 0.12 uM XMP C10 H14 N4 O9 P c1[nH+]c2c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AMZ; Similar ligands found: 121
No: Ligand ECFP6 Tc MDL keys Tc
1 AMZ 1 1
2 C2R 0.836066 0.985507
3 NIA 0.676471 0.868421
4 FAI 0.638889 1
5 A 0.575342 0.888889
6 AMP 0.575342 0.888889
7 AIR 0.573529 0.955882
8 JLN 0.573333 0.971014
9 71V 0.558442 0.833333
10 GUO 0.552941 0.971429
11 AAM 0.532468 0.888889
12 7RA 0.532468 0.876712
13 RVP 0.527778 0.9
14 7RP 0.519481 0.847222
15 1RB 0.513158 0.830986
16 RMB 0.512821 0.819444
17 RBZ 0.506494 0.821918
18 G 0.5 0.905405
19 5GP 0.5 0.905405
20 1PR 0.494624 0.918919
21 2ER 0.494624 0.931507
22 IMO 0.493671 0.849315
23 P2P 0.493671 0.824324
24 CA0 0.481928 0.891892
25 PMO 0.481481 0.797297
26 ADP 0.47561 0.916667
27 IMP 0.47561 0.90411
28 A2D 0.475 0.890411
29 ABM 0.475 0.84
30 AN2 0.46988 0.90411
31 93A 0.46988 0.82716
32 PGS 0.464286 0.810127
33 BA3 0.463415 0.890411
34 A12 0.463415 0.88
35 AP2 0.463415 0.88
36 AMP MG 0.4625 0.815789
37 2SA 0.460674 0.88
38 6C6 0.45977 0.807692
39 ATP 0.458824 0.916667
40 AP5 0.457831 0.890411
41 B4P 0.457831 0.890411
42 25A 0.456522 0.890411
43 6IA 0.454545 0.768293
44 5FA 0.453488 0.916667
45 AQP 0.453488 0.916667
46 APC 0.453488 0.88
47 G7M 0.452381 0.87013
48 XMP 0.451219 0.917808
49 IRN 0.450704 0.867647
50 SRA 0.45 0.842105
51 5AL 0.449438 0.878378
52 MZP 0.447368 0.9
53 AU1 0.447059 0.891892
54 ADX 0.447059 0.802469
55 ADP MG 0.447059 0.828947
56 M33 0.447059 0.878378
57 MZR 0.442857 0.8
58 ADP BEF 0.44186 0.807692
59 BEF ADP 0.44186 0.807692
60 50T 0.44186 0.878378
61 ACP 0.44186 0.891892
62 SRP 0.43956 0.855263
63 ACQ 0.438202 0.891892
64 TAT 0.438202 0.88
65 GAP 0.438202 0.842105
66 APR 0.436782 0.890411
67 PRX 0.436782 0.818182
68 AR6 0.436782 0.890411
69 SON 0.435294 0.88
70 8BR 0.433735 0.855263
71 PTJ 0.43299 0.846154
72 SAP 0.431818 0.868421
73 ADP PO3 0.431818 0.863014
74 ADV 0.431818 0.855263
75 AD9 0.431818 0.891892
76 RBY 0.431818 0.855263
77 AGS 0.431818 0.868421
78 ATP MG 0.426966 0.828947
79 OOB 0.425532 0.878378
80 8QN 0.425532 0.878378
81 ANP 0.422222 0.891892
82 AMO 0.421053 0.88
83 4AD 0.421053 0.868421
84 PAJ 0.421053 0.835443
85 RGT 0.42 0.88
86 6AD 0.417582 0.835443
87 AHX 0.416667 0.846154
88 DLL 0.416667 0.878378
89 00A 0.416667 0.833333
90 A22 0.414894 0.90411
91 DAL AMP 0.414894 0.853333
92 ITT 0.413793 0.863014
93 ALF ADP 0.413043 0.797468
94 ADP ALF 0.413043 0.797468
95 ATF 0.413043 0.88
96 3UK 0.412371 0.891892
97 OAD 0.412371 0.891892
98 A2P 0.411765 0.875
99 6K6 0.410526 0.851351
100 9SN 0.41 0.846154
101 ADP VO4 0.408602 0.853333
102 VO4 ADP 0.408602 0.853333
103 ANP MG 0.408602 0.820513
104 PR8 0.408163 0.802469
105 WAQ 0.408163 0.833333
106 LAD 0.408163 0.8125
107 V3L 0.406593 0.890411
108 GDP 0.406593 0.918919
109 GP2 0.406593 0.883117
110 ADQ 0.40625 0.866667
111 ME8 0.40404 0.792683
112 TXA 0.40404 0.88
113 3OD 0.40404 0.891892
114 NB8 0.40404 0.846154
115 1ZZ 0.40404 0.792683
116 7DD 0.402299 0.902778
117 GNH 0.402174 0.906667
118 N6P 0.402062 0.835616
119 G2P 0.4 0.883117
120 MAP 0.4 0.868421
121 7D5 0.4 0.802632
Ligand no: 2; Ligand: XMP; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 XMP 1 1
2 AMZ 0.451219 0.917808
3 G7M 0.449438 0.897436
4 AIR 0.443038 0.876712
5 IMP 0.438202 0.932432
6 RMB 0.436782 0.824324
7 1RB 0.435294 0.835616
8 93A 0.433333 0.853659
9 RBZ 0.430233 0.826667
10 G 0.428571 0.907895
11 5GP 0.428571 0.907895
12 PMO 0.426966 0.802632
13 C2R 0.416667 0.905405
14 NIA 0.406977 0.825
15 AMP 0.402299 0.891892
16 A 0.402299 0.891892
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1OZ0; Ligand: MS1; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1oz0.bio1) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1OZ0; Ligand: MS1; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1oz0.bio1) has 33 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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