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 (2D)
Ligand no: 1; Ligand: AMZ; Similar ligands found: 143
No: Ligand ECFP6 Tc MDL keys Tc
1 AMZ 1 1
2 C2R 0.836066 0.985507
3 NIA 0.676471 0.868421
4 OK8 0.666667 0.957747
5 FAI 0.638889 1
6 A 0.575342 0.888889
7 AMP 0.575342 0.888889
8 AIR 0.573529 0.955882
9 JLN 0.573333 0.971014
10 71V 0.558442 0.833333
11 GUO 0.552941 0.971429
12 7RA 0.532468 0.876712
13 AAM 0.532468 0.888889
14 RVP 0.527778 0.9
15 7RP 0.519481 0.847222
16 1RB 0.513158 0.830986
17 RMB 0.512821 0.819444
18 RBZ 0.506494 0.821918
19 G 0.5 0.905405
20 5GP 0.5 0.905405
21 1PR 0.494624 0.918919
22 2ER 0.494624 0.931507
23 P2P 0.493671 0.824324
24 IMO 0.493671 0.849315
25 6MZ 0.4875 0.851351
26 CA0 0.481928 0.891892
27 PMO 0.481481 0.797297
28 KG4 0.47619 0.891892
29 ADP 0.47561 0.916667
30 IMP 0.47561 0.90411
31 ABM 0.475 0.84
32 45A 0.475 0.84
33 A2D 0.475 0.890411
34 AN2 0.46988 0.90411
35 93A 0.46988 0.82716
36 AMP MG 0.468354 0.849315
37 PGS 0.464286 0.810127
38 BA3 0.463415 0.890411
39 AP2 0.463415 0.88
40 A12 0.463415 0.88
41 2SA 0.460674 0.88
42 6C6 0.45977 0.807692
43 HEJ 0.458824 0.916667
44 ATP 0.458824 0.916667
45 B4P 0.457831 0.890411
46 AP5 0.457831 0.890411
47 25A 0.456522 0.890411
48 6IA 0.454545 0.768293
49 AQP 0.453488 0.916667
50 APC 0.453488 0.88
51 5FA 0.453488 0.916667
52 AT4 0.452381 0.88
53 ADP BEF 0.452381 0.863014
54 G7M 0.452381 0.87013
55 ADP MG 0.452381 0.863014
56 XMP 0.451219 0.917808
57 IRN 0.450704 0.867647
58 SRA 0.45 0.842105
59 8LE 0.449438 0.844156
60 V2G 0.449438 0.846154
61 5AL 0.449438 0.878378
62 MZP 0.447368 0.9
63 M33 0.447059 0.878378
64 ADX 0.447059 0.802469
65 AU1 0.447059 0.891892
66 8LQ 0.445652 0.855263
67 NYZ 0.443182 0.883117
68 MZR 0.442857 0.8
69 50T 0.44186 0.878378
70 ACP 0.44186 0.891892
71 SRP 0.43956 0.855263
72 8LH 0.43956 0.855263
73 ACQ 0.438202 0.891892
74 T99 0.438202 0.88
75 TAT 0.438202 0.88
76 GAP 0.438202 0.842105
77 APR 0.436782 0.890411
78 PRX 0.436782 0.818182
79 AR6 0.436782 0.890411
80 SON 0.435294 0.88
81 8BR 0.433735 0.855263
82 PTJ 0.43299 0.846154
83 APC MG 0.431818 0.84
84 RBY 0.431818 0.855263
85 AGS 0.431818 0.868421
86 ADP PO3 0.431818 0.863014
87 ADV 0.431818 0.855263
88 AD9 0.431818 0.891892
89 ATP MG 0.431818 0.863014
90 QA7 0.430108 0.844156
91 BEF ADP 0.426966 0.84
92 8QN 0.425532 0.878378
93 OOB 0.425532 0.878378
94 9ZA 0.425532 0.857143
95 9ZD 0.425532 0.857143
96 6YZ 0.423913 0.891892
97 ANP 0.422222 0.891892
98 LJN 0.421687 0.815789
99 PAJ 0.421053 0.835443
100 AMO 0.421053 0.88
101 4AD 0.421053 0.868421
102 RGT 0.42 0.88
103 HQG 0.419355 0.90411
104 K2R 0.418367 0.828947
105 6AD 0.417582 0.835443
106 00A 0.416667 0.833333
107 DLL 0.416667 0.878378
108 AHX 0.416667 0.846154
109 A22 0.414894 0.90411
110 DAL AMP 0.414894 0.853333
111 ITT 0.413793 0.863014
112 ANP MG 0.413043 0.853333
113 VO4 ADP 0.413043 0.866667
114 ALF ADP 0.413043 0.797468
115 ATF 0.413043 0.88
116 3UK 0.412371 0.891892
117 OAD 0.412371 0.891892
118 A2P 0.411765 0.875
119 O02 0.411111 0.846154
120 HFD 0.411111 0.868421
121 JSQ 0.411111 0.868421
122 6K6 0.410526 0.851351
123 9SN 0.41 0.846154
124 WAQ 0.408163 0.833333
125 PR8 0.408163 0.802469
126 B5V 0.408163 0.88
127 LAD 0.408163 0.8125
128 V3L 0.406593 0.890411
129 GDP 0.406593 0.918919
130 GP2 0.406593 0.883117
131 ADQ 0.40625 0.866667
132 TXA 0.40404 0.88
133 NB8 0.40404 0.846154
134 ME8 0.40404 0.792683
135 3OD 0.40404 0.891892
136 1ZZ 0.40404 0.792683
137 7DD 0.402299 0.902778
138 GNH 0.402174 0.906667
139 N6P 0.402062 0.835616
140 G2P 0.4 0.883117
141 7D5 0.4 0.802632
142 DQV 0.4 0.90411
143 MAP 0.4 0.868421
Ligand no: 2; Ligand: JLN; Similar ligands found: 45
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 OK8 0.494505 0.957747
10 AIR 0.486842 0.927536
11 7RP 0.481928 0.847222
12 7RA 0.47619 0.851351
13 P2P 0.47619 0.824324
14 AAM 0.47619 0.863014
15 A 0.47561 0.863014
16 AMP 0.47561 0.863014
17 1RB 0.47561 0.830986
18 6MZ 0.470588 0.851351
19 RBZ 0.46988 0.821918
20 71V 0.465116 0.810127
21 2SA 0.462366 0.905405
22 RMB 0.458824 0.819444
23 IMO 0.458824 0.849315
24 RVP 0.45 0.873239
25 PMO 0.448276 0.797297
26 6C6 0.445652 0.807692
27 IMP 0.443182 0.90411
28 93A 0.438202 0.82716
29 5GP 0.433333 0.88
30 G 0.433333 0.88
31 PGS 0.433333 0.810127
32 KG4 0.428571 0.891892
33 6IA 0.425532 0.768293
34 CA0 0.417582 0.891892
35 IRN 0.415584 0.867647
36 6K6 0.414141 0.851351
37 25A 0.414141 0.864865
38 ADP 0.411111 0.890411
39 LJN 0.409091 0.815789
40 A2D 0.409091 0.864865
41 K2R 0.407767 0.853333
42 V2G 0.40625 0.846154
43 ADX 0.402174 0.780488
44 ITT 0.402174 0.863014
45 BA3 0.4 0.864865
Similar Ligands (3D)
Ligand no: 1; Ligand: AMZ; Similar ligands found: 101
No: Ligand Similarity coefficient
1 PFU 0.9932
2 IRP 0.9609
3 C5P 0.9533
4 FMP 0.9498
5 U5P 0.9489
6 C 0.9441
7 LMS 0.9440
8 FNU 0.9376
9 UMP 0.9352
10 BMQ 0.9324
11 D5M 0.9308
12 AS 0.9302
13 ICR 0.9298
14 16B 0.9296
15 DA 0.9290
16 EO7 0.9288
17 6MA 0.9283
18 H2U 0.9274
19 UP6 0.9272
20 DCM 0.9270
21 ZAS 0.9267
22 U 0.9263
23 BMP 0.9256
24 DI 0.9250
25 TKW 0.9241
26 8OP 0.9212
27 U4S 0.9209
28 NUP 0.9205
29 TMP 0.9203
30 AOC 0.9201
31 IMU 0.9200
32 A3N 0.9200
33 PSU 0.9191
34 DU 0.9180
35 CH 0.9176
36 5FU 0.9174
37 9L3 0.9169
38 DDN 0.9154
39 U6M 0.9152
40 NEC 0.9148
41 CAR 0.9129
42 DUS 0.9125
43 5CM 0.9125
44 NCN 0.9120
45 N5O 0.9109
46 BRU 0.9108
47 NMN 0.9103
48 QBT 0.9089
49 UFP 0.9084
50 S5P 0.9081
51 DOC 0.9080
52 6RE 0.9075
53 DC 0.9074
54 5BU 0.9073
55 FN5 0.9072
56 O7E 0.9071
57 5IU 0.9058
58 UMC 0.9040
59 MTA 0.9012
60 U1S 0.8993
61 CNU 0.8992
62 NYM 0.8977
63 FDM 0.8976
64 6OG 0.8966
65 DG 0.8964
66 GAR 0.8961
67 U3S 0.8948
68 6CG 0.8944
69 DGP 0.8940
70 MTE 0.8938
71 J7C 0.8919
72 U2S 0.8906
73 2DT 0.8903
74 D4M 0.8901
75 MTI 0.8878
76 NWQ 0.8870
77 6CN 0.8865
78 EP4 0.8854
79 43J 0.8822
80 5HU 0.8774
81 K8W 0.8770
82 MSS 0.8752
83 8QB 0.8741
84 8OG 0.8739
85 Z8B 0.8720
86 CLM 0.8718
87 4X2 0.8698
88 JW5 0.8659
89 IDP 0.8657
90 5HM 0.8655
91 DRM 0.8651
92 6AU 0.8644
93 FBP 0.8640
94 M2T 0.8623
95 CDP 0.8619
96 INR 0.8608
97 T3S 0.8602
98 4L7 0.8601
99 OMP 0.8596
100 ADN 0.8596
101 NVV 0.8559
Ligand no: 2; Ligand: JLN; Similar ligands found: 45
No: Ligand Similarity coefficient
1 XMP 0.9545
2 IMU 0.9358
3 FMP 0.9296
4 IRP 0.9255
5 DGP 0.9248
6 6MA 0.9246
7 DG 0.9218
8 D5M 0.9203
9 6OG 0.9190
10 PFU 0.9177
11 45A 0.9160
12 G7M 0.9118
13 MZP 0.9117
14 ABM 0.9106
15 AMP MG 0.9080
16 8BR 0.9068
17 8OG 0.9061
18 SRA 0.9025
19 6RE 0.9013
20 6CG 0.9007
21 U5P 0.8996
22 N5O 0.8985
23 8OP 0.8983
24 DI 0.8939
25 ZAS 0.8931
26 EO7 0.8919
27 AOC 0.8906
28 DA 0.8904
29 NEC 0.8904
30 AS 0.8900
31 A3N 0.8897
32 TMP 0.8858
33 C5P 0.8841
34 MTA 0.8840
35 J7C 0.8815
36 UP6 0.8801
37 MCF 0.8795
38 16B 0.8784
39 C 0.8778
40 H2U 0.8763
41 U 0.8751
42 TKW 0.8728
43 2OM 0.8721
44 KB7 0.8707
45 PSU 0.8693
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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