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: 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: 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 NIA 0.5 0.844156
8 GUO 0.5 0.943662
9 AIR 0.486842 0.927536
10 7RP 0.481928 0.847222
11 7RA 0.47619 0.851351
12 P2P 0.47619 0.824324
13 AAM 0.47619 0.863014
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 RMB 0.458824 0.819444
21 IMO 0.458824 0.849315
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 G 0.433333 0.88
28 PGS 0.433333 0.810127
29 5GP 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: 4
This union binding pocket(no: 1) in the query (biounit: 4a1o.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4MWV BCZ 0.002986 0.41963 2.06186
2 4CPZ ZMR 0.002202 0.42041 3.64807
3 4B7J G39 0.00795 0.40849 4.69083
4 1JGS SAL 0.01313 0.40259 7.97101
Pocket No.: 2; Query (leader) PDB : 4A1O; Ligand: AMZ; 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: 4a1o.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4A1O; Ligand: JLN; Similar sites found: 30
This union binding pocket(no: 3) in the query (biounit: 4a1o.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2WW4 ADP 0.01082 0.41296 1.41343
2 1U1J MET 0.03375 0.40453 1.72084
3 5H6S HDH 0.01347 0.41955 1.8711
4 1ZPD DPX 0.005827 0.40546 2.67686
5 2FR6 URI 0.01207 0.41067 2.73973
6 1RYO OXL 0.01609 0.41961 3.0581
7 2OG2 MLI 0.02547 0.40192 3.06407
8 2GK6 ADP 0.02196 0.40992 3.25048
9 1VJY 460 0.008229 0.40176 3.30033
10 1OFL NGK GCD 0.03686 0.40338 3.9501
11 3CV2 COA 0.006641 0.43698 4.0153
12 3A1I UNU 0.01343 0.41237 4.03071
13 3KRR DQX 0.02823 0.40149 4.0678
14 3IP5 ALA 0.03009 0.40478 4.21348
15 3VOZ 04A 0.04538 0.40265 4.7619
16 1GPM AMP 0.005141 0.4351 4.78011
17 4CP8 MLI 0.01559 0.42108 4.78011
18 3AQT RCO 0.02582 0.40829 4.89796
19 1IK4 PGH 0.0003055 0.48743 5.26316
20 1F6D UDP 0.02066 0.4031 5.31915
21 4NZ6 DGL 0.02138 0.41176 5.43131
22 3B0X DGT 0.0188 0.40513 5.54493
23 1N62 FAD 0.009855 0.40622 6.59722
24 2AJH MET 0.02734 0.40345 7.14286
25 1T36 U 0.00001412 0.48163 7.83939
26 1VBO MAN 0.02067 0.40987 8.05369
27 1VBO MAN MAN MAN 0.0317 0.4027 8.05369
28 4IF4 BEF 0.01439 0.42113 9.61539
29 1LPD ADE 0.01946 0.40438 9.84252
30 3R7F CP 0.035 0.40039 10.5263
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