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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: 15
This union binding pocket(no: 1) in the query (biounit: 4a1o.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 3ZUY TCH 2.47678
2 1RJW ETF 2.65487
3 6F30 UD1 2.86807
4 5HR5 FLC 3.25048
5 1WRA PC 3.57143
6 4HZX G39 3.60825
7 4H53 SLB 3.60825
8 4CPZ ZMR 3.64807
9 5A1S FLC 4.24107
10 3K37 BCZ 4.28212
11 4B7J G39 4.69083
12 5E65 5N6 GAL 6.62651
13 3RJY GLC 6.875
14 5E62 Z3Q GAL 5N6 7.38255
15 1JGS SAL 7.97101
Pocket No.: 2; Query (leader) PDB : 4A1O; Ligand: AMZ; Similar sites found with APoc: 3
This union binding pocket(no: 2) in the query (biounit: 4a1o.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 5GNX BGC 3.21199
2 5XQL C2E 3.78007
3 4JIE BMA 5.5666
Pocket No.: 3; Query (leader) PDB : 4A1O; Ligand: JLN; Similar sites found with APoc: 90
This union binding pocket(no: 3) in the query (biounit: 4a1o.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 4KVL PLM 1.33843
3 2WW4 ADP 1.41343
4 2HIM ASN 1.67598
5 1U1J MET 1.72084
6 1ZGS XMM 1.78971
7 5H6S HDH 1.8711
8 4X1B MLI 1.91205
9 1HFU NAG NDG 1.98807
10 1JS8 MAN MAN BMA 2.03046
11 1V2G OCA 2.10526
12 6MVU K4V 2.29446
13 1V59 NAD 2.30126
14 3TY3 GGG 2.45902
15 2HK9 SKM 2.54545
16 1ZPD DPX 2.67686
17 3IWK NAD 2.67686
18 2FR6 URI 2.73973
19 3I7S PYR 2.73973
20 2ZUX RAM 2.86807
21 1ZX5 LFR 3
22 1OYJ GSH 3.0303
23 1RYO OXL 3.0581
24 2OG2 MLI 3.06407
25 5W6Y TRP 3.16456
26 1EU1 GLC 3.25048
27 2GK6 ADP 3.25048
28 1VJY 460 3.30033
29 4REI 3MV 3.31126
30 3UYW TAU 3.73832
31 3T03 3T0 3.87324
32 1OFL NGK GCD 3.9501
33 3CV2 COA 4.0153
34 3A1I UNU 4.03071
35 6EOM ALA LYS 4.2065
36 3IP6 PRO 4.21348
37 5JBX MLI 4.21456
38 3TBK ANP 4.39771
39 6C74 PC 4.5045
40 4R5M 4NO 4.52128
41 3BEO UDP 4.53333
42 2ATJ BHO 4.54545
43 4OE4 NAD 4.58891
44 3HQ9 OXL 4.63768
45 2VVM PRO 4.64646
46 5TCI MLI 4.71014
47 6HKE LMR 4.71698
48 1IZC PYR 4.71976
49 1VRP IOM 4.72441
50 3VOZ 04A 4.7619
51 4CP8 MLI 4.78011
52 1GPM AMP 4.78011
53 4NTO 1PW 4.83092
54 3AQT RCO 4.89796
55 4A59 AMP 5.07365
56 3JU6 ARG 5.13514
57 1IK4 PGH 5.26316
58 1F6D UDP 5.31915
59 4NZ6 DGL 5.43131
60 1CT9 AMP 5.54493
61 3B0X DGT 5.54493
62 6MJF SAH 5.69948
63 2I6U CP 5.86319
64 5URY PAM 6.16438
65 6CI9 F3V 6.17761
66 5Y4R C2E 6.2069
67 1N62 FAD 6.59722
68 4YDU ADP 6.75105
69 2GJ5 VD3 6.79012
70 5XK9 DMA 6.89655
71 2AJH MET 7.14286
72 4WOH 4NP 7.83133
73 1T36 U 7.83939
74 1VBO MAN 8.05369
75 1VBO MAN MAN MAN 8.05369
76 5N0O SAM 8.54271
77 5KWW 6YA 8.60421
78 4PYA 2X3 8.69565
79 2PNZ 5GP 8.83534
80 4UP4 GAL NAG 9.47631
81 4IF4 BEF 9.61539
82 4LZB URA 9.66387
83 4YKI GLY 9.76562
84 1LPD ADE 9.84252
85 3R7F CP 10.5263
86 3ENV ABF 10.6383
87 1B4B ARG 14.0845
88 1XPJ TLA 14.2857
89 6FHQ DE5 15.5172
90 3N8K D1X 15.6977
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