Receptor
PDB id Resolution Class Description Source Keywords
4A1O 2.48 Å EC: 2.1.2.3 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS PURH COMPLEX AICAR AND A NOVEL NUCLEOTIDE CFAIR, AT 2.48 A RESOLUTION. MYCOBACTERIUM TUBERCULOSIS TRANSFERASE-HYDROLASE
Ref.: STRUCTURAL ANALYSES OF A PURINE BIOSYNTHETIC ENZYME FROM MYCOBACTERIUM TUBERCULOSIS REVEAL A NOVEL BOUND NUCLEOTIDE. J.BIOL.CHEM. V. 286 40706 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AMZ A:1525;
B:1525;
Valid;
Valid;
none;
none;
submit data
338.211 C9 H15 N4 O8 P c1nc(...
JLN A:1528;
Valid;
none;
submit data
367.206 C10 H14 N3 O10 P c1nc(...
K A:1524;
B:1524;
Part of Protein;
Part of Protein;
none;
none;
submit data
39.098 K [K+]
PO4 A:1526;
A:1527;
B:1526;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4A1O 2.48 Å EC: 2.1.2.3 CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS PURH COMPLEX AICAR AND A NOVEL NUCLEOTIDE CFAIR, AT 2.48 A RESOLUTION. MYCOBACTERIUM TUBERCULOSIS TRANSFERASE-HYDROLASE
Ref.: STRUCTURAL ANALYSES OF A PURINE BIOSYNTHETIC ENZYME FROM MYCOBACTERIUM TUBERCULOSIS REVEAL A NOVEL BOUND NUCLEOTIDE. J.BIOL.CHEM. V. 286 40706 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4A1O - JLN C10 H14 N3 O10 P c1nc(c(n1[....
2 3ZZM - JLN C10 H14 N3 O10 P c1nc(c(n1[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4A1O - JLN C10 H14 N3 O10 P c1nc(c(n1[....
2 3ZZM - JLN C10 H14 N3 O10 P c1nc(c(n1[....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4A1O - JLN C10 H14 N3 O10 P c1nc(c(n1[....
2 3ZZM - JLN C10 H14 N3 O10 P c1nc(c(n1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AMZ; Similar ligands found: 124
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 AMP 0.575342 0.888889
6 A 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 5GP 0.5 0.905405
19 G 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 A12 0.463415 0.88
34 AP2 0.463415 0.88
35 BA3 0.463415 0.890411
36 2SA 0.460674 0.88
37 6C6 0.45977 0.807692
38 HEJ 0.458824 0.916667
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 AQP 0.453488 0.916667
45 APC 0.453488 0.88
46 5FA 0.453488 0.916667
47 G7M 0.452381 0.87013
48 AT4 0.452381 0.88
49 XMP 0.451219 0.917808
50 IRN 0.450704 0.867647
51 SRA 0.45 0.842105
52 5AL 0.449438 0.878378
53 MZP 0.447368 0.9
54 ADX 0.447059 0.802469
55 AU1 0.447059 0.891892
56 M33 0.447059 0.878378
57 MZR 0.442857 0.8
58 ACP 0.44186 0.891892
59 50T 0.44186 0.878378
60 SRP 0.43956 0.855263
61 T99 0.438202 0.88
62 ACQ 0.438202 0.891892
63 TAT 0.438202 0.88
64 GAP 0.438202 0.842105
65 AR6 0.436782 0.890411
66 PRX 0.436782 0.818182
67 APR 0.436782 0.890411
68 SON 0.435294 0.88
69 8BR 0.433735 0.855263
70 PTJ 0.43299 0.846154
71 SAP 0.431818 0.868421
72 ADP PO3 0.431818 0.863014
73 ADV 0.431818 0.855263
74 AGS 0.431818 0.868421
75 RBY 0.431818 0.855263
76 AD9 0.431818 0.891892
77 9ZA 0.425532 0.857143
78 8QN 0.425532 0.878378
79 9ZD 0.425532 0.857143
80 OOB 0.425532 0.878378
81 6YZ 0.423913 0.891892
82 ANP 0.422222 0.891892
83 4AD 0.421053 0.868421
84 PAJ 0.421053 0.835443
85 AMO 0.421053 0.88
86 RGT 0.42 0.88
87 6AD 0.417582 0.835443
88 AHX 0.416667 0.846154
89 00A 0.416667 0.833333
90 DLL 0.416667 0.878378
91 DAL AMP 0.414894 0.853333
92 A22 0.414894 0.90411
93 ITT 0.413793 0.863014
94 ALF ADP 0.413043 0.797468
95 ATF 0.413043 0.88
96 ADP ALF 0.413043 0.797468
97 OAD 0.412371 0.891892
98 3UK 0.412371 0.891892
99 A2P 0.411765 0.875
100 HFD 0.411111 0.868421
101 6K6 0.410526 0.851351
102 9SN 0.41 0.846154
103 VO4 ADP 0.408602 0.853333
104 ADP VO4 0.408602 0.853333
105 PR8 0.408163 0.802469
106 B5V 0.408163 0.88
107 WAQ 0.408163 0.833333
108 LAD 0.408163 0.8125
109 GP2 0.406593 0.883117
110 V3L 0.406593 0.890411
111 GDP 0.406593 0.918919
112 ADQ 0.40625 0.866667
113 ME8 0.40404 0.792683
114 NB8 0.40404 0.846154
115 3OD 0.40404 0.891892
116 1ZZ 0.40404 0.792683
117 TXA 0.40404 0.88
118 7DD 0.402299 0.902778
119 GNH 0.402174 0.906667
120 N6P 0.402062 0.835616
121 MAP 0.4 0.868421
122 G2P 0.4 0.883117
123 7D5 0.4 0.802632
124 DQV 0.4 0.90411
Ligand no: 2; Ligand: JLN; Similar ligands found: 39
No: Ligand ECFP6 Tc MDL keys Tc
1 JLN 1 1
2 FAI 0.797101 0.971014
3 C2R 0.638889 0.985507
4 AMZ 0.573333 0.971014
5 2ER 0.542553 0.905405
6 1PR 0.510417 0.893333
7 GUO 0.5 0.943662
8 NIA 0.5 0.844156
9 AIR 0.486842 0.927536
10 7RP 0.481928 0.847222
11 7RA 0.47619 0.851351
12 AAM 0.47619 0.863014
13 P2P 0.47619 0.824324
14 1RB 0.47561 0.830986
15 A 0.47561 0.863014
16 AMP 0.47561 0.863014
17 RBZ 0.46988 0.821918
18 71V 0.465116 0.810127
19 2SA 0.462366 0.905405
20 IMO 0.458824 0.849315
21 RMB 0.458824 0.819444
22 RVP 0.45 0.873239
23 PMO 0.448276 0.797297
24 6C6 0.445652 0.807692
25 IMP 0.443182 0.90411
26 93A 0.438202 0.82716
27 PGS 0.433333 0.810127
28 5GP 0.433333 0.88
29 G 0.433333 0.88
30 6IA 0.425532 0.768293
31 CA0 0.417582 0.891892
32 IRN 0.415584 0.867647
33 25A 0.414141 0.864865
34 6K6 0.414141 0.851351
35 ADP 0.411111 0.890411
36 A2D 0.409091 0.864865
37 ADX 0.402174 0.780488
38 ITT 0.402174 0.863014
39 BA3 0.4 0.864865
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4A1O; Ligand: AMZ; 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: 4a1o.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4A1O; Ligand: AMZ; 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: 4a1o.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4A1O; Ligand: JLN; 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: 4a1o.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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