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Receptor
PDB id Resolution Class Description Source Keywords
3RGG 1.82 Å EC: 4.1.1.21 CRYSTAL STRUCTURE OF TREPONEMA DENTICOLA PURE BOUND TO AIR TREPONEMA DENTICOLA PURINE BIOSYNTHESIS CARBOXYLASE LYASE
Ref.: TREPONEMA DENTICOLA PURE IS A BACTERIAL AIR CARBOXY BIOCHEMISTRY V. 50 4623 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AIR A:1001;
B:1002;
C:1003;
D:1004;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
295.186 C8 H14 N3 O7 P c1c(n...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3RGG 1.82 Å EC: 4.1.1.21 CRYSTAL STRUCTURE OF TREPONEMA DENTICOLA PURE BOUND TO AIR TREPONEMA DENTICOLA PURINE BIOSYNTHESIS CARBOXYLASE LYASE
Ref.: TREPONEMA DENTICOLA PURE IS A BACTERIAL AIR CARBOXY BIOCHEMISTRY V. 50 4623 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3RGG - AIR C8 H14 N3 O7 P c1c(n(cn1)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3RGG - AIR C8 H14 N3 O7 P c1c(n(cn1)....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3RGG - AIR C8 H14 N3 O7 P c1c(n(cn1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AIR; Similar ligands found: 91
No: Ligand ECFP6 Tc MDL keys Tc
1 AIR 1 1
2 7RA 0.591549 0.914286
3 C2R 0.573529 0.942029
4 AMZ 0.573529 0.955882
5 A 0.571429 0.927536
6 AMP 0.571429 0.927536
7 NIA 0.557143 0.878378
8 7RP 0.534247 0.884058
9 RMB 0.527027 0.855072
10 AAM 0.527027 0.927536
11 71V 0.513158 0.842105
12 IRN 0.507692 0.907692
13 1RB 0.506849 0.867647
14 IMO 0.506667 0.859155
15 FAI 0.506667 0.955882
16 P2P 0.506667 0.859155
17 RBZ 0.5 0.857143
18 5GP 0.493671 0.890411
19 G 0.493671 0.890411
20 JLN 0.486842 0.927536
21 G7M 0.481013 0.855263
22 RVP 0.478873 0.884058
23 PGS 0.475 0.794872
24 PMO 0.474359 0.830986
25 ADP 0.468354 0.901408
26 IMP 0.468354 0.888889
27 ABM 0.467532 0.875
28 A2D 0.467532 0.875
29 6IA 0.464286 0.797468
30 93A 0.4625 0.790123
31 BA3 0.455696 0.875
32 AP2 0.455696 0.864865
33 A12 0.455696 0.864865
34 6C6 0.452381 0.84
35 ATP 0.451219 0.901408
36 HEJ 0.451219 0.901408
37 B4P 0.45 0.875
38 AP5 0.45 0.875
39 25A 0.449438 0.901408
40 5FA 0.445783 0.901408
41 PRX 0.445783 0.851351
42 AQP 0.445783 0.901408
43 APC 0.445783 0.864865
44 AT4 0.444444 0.864865
45 AN2 0.444444 0.888889
46 XMP 0.443038 0.876712
47 SRA 0.441558 0.876712
48 CA0 0.439024 0.851351
49 M33 0.439024 0.863014
50 AU1 0.439024 0.876712
51 ADX 0.439024 0.7875
52 2SA 0.436782 0.84
53 50T 0.433735 0.888889
54 ACP 0.433735 0.876712
55 ACQ 0.430233 0.876712
56 TAT 0.430233 0.864865
57 T99 0.430233 0.864865
58 AR6 0.428571 0.875
59 APR 0.428571 0.875
60 GUO 0.426966 0.928571
61 7DD 0.426829 0.887324
62 8BR 0.425 0.890411
63 AD9 0.423529 0.876712
64 SAP 0.423529 0.853333
65 RBY 0.423529 0.84
66 AGS 0.423529 0.853333
67 ADV 0.423529 0.84
68 ITT 0.421687 0.847222
69 6K6 0.417582 0.887324
70 6YZ 0.41573 0.876712
71 ANP 0.413793 0.876712
72 MGQ 0.413043 0.844156
73 PRT 0.412371 0.888889
74 RGT 0.412371 0.864865
75 7DT 0.411765 0.887324
76 1PR 0.410526 0.878378
77 5AL 0.409091 0.863014
78 N6P 0.408602 0.871429
79 ADP PO3 0.406977 0.873239
80 GRF 0.40678 0.727273
81 MAP 0.406593 0.853333
82 A22 0.406593 0.888889
83 ALF ADP 0.404494 0.805195
84 ATF 0.404494 0.864865
85 ADP ALF 0.404494 0.805195
86 HFD 0.402299 0.853333
87 OOB 0.402174 0.863014
88 5SV 0.402174 0.807692
89 MZP 0.4 0.884058
90 MGV 0.4 0.802469
91 SRP 0.4 0.84
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3RGG; Ligand: AIR; Similar sites found with APoc: 160
This union binding pocket(no: 1) in the query (biounit: 3rgg.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 4FN4 NAD None
2 6F9Q NAD None
3 1O6Z NAD None
4 4NBT NAD None
5 5NMX FAD 1.25786
6 5NMX NAP 1.25786
7 2BKA NDP 1.25786
8 3WGT FAD 1.88679
9 3WGT QSC 1.88679
10 4NBU NAI 1.88679
11 4YAC NAI 1.88679
12 5JAQ NAI 1.88679
13 1VL8 NAP 1.88679
14 1RJW ETF 2.51572
15 2AE2 PTO 2.51572
16 2AE2 NAP 2.51572
17 4J4H 1J1 2.51572
18 4J4H NAI 2.51572
19 3AFN NAP 2.51572
20 4JK3 NAD 2.51572
21 3BAZ NAP 2.51572
22 1F06 2NP 2.51572
23 1F06 NDP 2.51572
24 4YAG NAI 3.14465
25 4MOP 2H5 3.14465
26 3FV1 DYH 3.14465
27 1W6U NAP 3.14465
28 1W8D NAP 3.14465
29 1ONI BEZ 3.62319
30 3AB1 FAD 3.77358
31 3NYC FAD 3.77358
32 3NYC IAR 3.77358
33 1Q0H FOM 3.77358
34 1Q0H NDP 3.77358
35 2BD0 NAP 3.77358
36 5UGW GSH 3.77358
37 2CFC NAD 3.77358
38 2GVC FAD 3.77358
39 2GV8 FAD 3.77358
40 4FC7 COA 3.77358
41 4FC7 NAP 3.77358
42 2JAP NDP 3.77358
43 3E1T FAD 3.77358
44 5VN0 FAD 3.77358
45 1LQA NDP 3.77358
46 5VN0 NAI 3.77358
47 2CUL FAD 4.40252
48 4YSX FAD 4.40252
49 2RH4 EMO 4.40252
50 3V1U NAD 4.40252
51 4OSP NAP 4.40252
52 5UAO FAD 4.40252
53 4NBW NAD 4.40252
54 1Q7B NAP 4.40252
55 2RGO FAD 5.03145
56 3ZNN 4WL 5.03145
57 3ZNN FAD 5.03145
58 3GFB NAD 5.03145
59 4CQM NAP 5.03145
60 2F5Z FAD 5.03145
61 5J7X FAD 5.03145
62 5EJ2 NAD 5.03145
63 5DF1 58X 5.03145
64 5DF1 NAP 5.03145
65 3IHG FAD 5.66038
66 4USR FAD 5.66038
67 3CTY FAD 5.66038
68 3RNM FAD 5.66038
69 2EV9 SKM 5.66038
70 2EV9 NAP 5.66038
71 2NPX FAD 5.66038
72 6CI9 NAP 5.66038
73 3GD4 FAD 6.28931
74 1OMO NAD 6.28931
75 5FJN FAD 6.28931
76 5FJN BE2 6.28931
77 4UP3 NDP 6.28931
78 4ITU NAI 6.28931
79 4GKV NAD 6.28931
80 3D3W NAP 6.28931
81 4HXY NDP 6.28931
82 3UOY FAD 6.91824
83 3UOY NAP 6.91824
84 2CDU FAD 6.91824
85 1XHC FAD 6.91824
86 3ZV6 NAD 6.91824
87 3GEG NAD 6.91824
88 1LVL NAD 6.91824
89 1LSS NAD 7.14286
90 1Q1R FAD 7.54717
91 6GAS FAD 7.54717
92 5FFF NAP 7.54717
93 5THQ NDP 7.54717
94 2GKS ADP 7.54717
95 4YRY FAD 8.1761
96 1PS9 NAP 8.1761
97 2WET FAD 8.1761
98 4JDR FAD 8.1761
99 1V6A TRE 8.1761
100 2VHW NAI 8.1761
101 4AP3 NAP 8.80503
102 4AP3 FAD 8.80503
103 5BVA FAD 8.80503
104 3KL3 GCU 8.80503
105 5HXI 5HN 8.80503
106 1ZBQ NAD 8.80503
107 3LL5 IP8 8.80503
108 1YKJ PHB 9.43396
109 1YKJ FAD 9.43396
110 2GDZ NAD 9.43396
111 2AQJ TRP 9.43396
112 2AQJ FAD 9.43396
113 1GEG NAD 9.43396
114 1NYT NAP 9.43396
115 6ER9 FAD 10.0629
116 6ER9 NAP 10.0629
117 3CGB FAD 10.0629
118 2BRY FAD 10.0629
119 4TXI FAD 10.0629
120 3O03 NAP 10.6918
121 5BUK FAD 11.3208
122 1KNR FAD 11.3208
123 1IY8 NAD 11.3208
124 2DTX BMA 11.3208
125 4RF2 NAP 11.3208
126 3A28 NAD 11.3208
127 1PN0 IPH 11.9497
128 1PN0 FAD 11.9497
129 1HDR NAD 12.5786
130 3OID NDP 13.2075
131 1Z6Z NAP 13.2075
132 2ZXI FAD 13.8365
133 1H5Q NAP 13.8365
134 3SJ7 NDP 13.8365
135 5NA1 FAD 14.4654
136 3WQQ IB3 14.4654
137 3WQQ NDP 14.4654
138 2JAH NDP 14.4654
139 1MUU NAD 14.4654
140 3TN7 NJP 14.4654
141 1MV8 NAD 14.4654
142 2DFV NAD 15.0943
143 6GAR FAD 15.7233
144 5KMS FAD 16.3522
145 2HMT NAI 16.6667
146 1E1M FAD 16.9811
147 1E1M NAP 16.9811
148 1E6E FAD 16.9811
149 4KP7 1UQ 17.6101
150 1AE1 NAP 17.6101
151 4KP7 NAP 17.6101
152 5XWV 8H6 18.239
153 5XWV NDP 18.239
154 3G5S FAD 22.0126
155 5GSN FAD 22.6415
156 5GSN NAP 22.6415
157 2RGH FAD 24.5283
158 4Y9D NAI 32.7044
159 2FWP ICR 49.0566
160 2FWP CIT 49.0566
Pocket No.: 2; Query (leader) PDB : 3RGG; Ligand: AIR; 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: 3rgg.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3RGG; Ligand: AIR; Similar sites found with APoc: 95
This union binding pocket(no: 3) in the query (biounit: 3rgg.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 1EDO NAP None
2 3L9W AMP None
3 4RHE FMN None
4 4USQ FAD 1.88679
5 3A06 FOM 1.88679
6 3A06 NDP 1.88679
7 3ORF NAD 1.88679
8 3AXB FAD 2.51572
9 3AXB PRO 2.51572
10 2FR1 NDP 2.51572
11 1YQZ FAD 3.14465
12 5ZYN FAD 3.14465
13 1X87 NAD 3.14465
14 2GCG NDP 3.14465
15 2R5A MLZ 3.14465
16 1VQW FAD 3.77358
17 3KLJ FAD 3.77358
18 1MXH DHF 3.77358
19 1MXH NAP 3.77358
20 5TWB FAD 4.40252
21 2DKH 3HB 4.40252
22 2Q0L FAD 4.40252
23 5T2U NAP 4.40252
24 3LZW FAD 5.03145
25 3LZW NAP 5.03145
26 5Z20 NAI 5.03145
27 3T7S SAM 5.03145
28 5GZ6 NDP 5.03145
29 5GZ6 7C3 5.03145
30 4URF NAD 5.03145
31 4OPC FDA 5.66038
32 4OPC PGT 5.66038
33 4OOE FOM 5.66038
34 4OOE NDP 5.66038
35 3QWI NAP 5.66038
36 5I39 FAD 5.66038
37 3VC3 C6P 5.66038
38 3CGD NAD 6.28931
39 5X68 FAD 6.28931
40 1PR9 NAP 6.28931
41 3OZ2 FAD 6.28931
42 4ITU 1HS 6.28931
43 2PI8 NAG NAG NAG NAG NAG NAG 6.28931
44 5JWC FAD 6.28931
45 2BW7 APC 6.28931
46 5JCA FAD 6.91824
47 4MAF ADX 6.91824
48 1QO8 FAD 7.54717
49 3JQF NAP 7.54717
50 3JQ9 NAP 7.54717
51 5K6A NAP 7.54717
52 4CME NAP 7.54717
53 3BMQ NAP 7.54717
54 4CM9 NAP 7.54717
55 3JQ8 NAP 7.54717
56 3JQA NAP 7.54717
57 3BMN NAP 7.54717
58 3JQB NAP 7.54717
59 1U1I NAD 7.54717
60 3ICS FAD 8.1761
61 3ICR FAD 8.1761
62 3ICT FAD 8.1761
63 4W6Z 8ID 8.1761
64 3UCL NAP 8.80503
65 3UCL CYH 8.80503
66 3UCL FAD 8.80503
67 5MZI FAD 8.80503
68 5MZI FYK 8.80503
69 1V59 FAD 8.80503
70 3LL5 IPE 8.80503
71 3LL5 ADP 8.80503
72 4RSL FAD 9.43396
73 2IVN ANP 9.43396
74 3I6I NDP 9.43396
75 5Z2L NDP 9.43396
76 2GMH FAD 10.0629
77 4BVA T3 10.0629
78 2F7A CCU 10.0629
79 4BVA NDP 10.0629
80 2RAB NAD 11.3208
81 2RAB FAD 11.3208
82 3T31 DCQ 11.3208
83 3T31 FAD 11.3208
84 1UWK NAD 11.3208
85 1UWK URO 11.3208
86 2HQM FAD 11.3208
87 4JGT PYR 15.7233
88 4B63 NAP 20.1258
89 4B63 FAD 20.1258
90 4B63 ORN 20.1258
91 3H4V NAP 20.7547
92 3H4V DVP 20.7547
93 5GSN MMZ 22.6415
94 1XG5 NAP 22.6415
95 2XVF FAD 27.044
Pocket No.: 4; Query (leader) PDB : 3RGG; Ligand: AIR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3rgg.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3RGG; Ligand: AIR; Similar sites found with APoc: 10
This union binding pocket(no: 5) in the query (biounit: 3rgg.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 1RP0 AHZ None
2 2QA1 FAD 3.77358
3 2DKH FAD 4.40252
4 3GD4 NAD 6.28931
5 3NTA FAD 6.28931
6 5TUK FAD 7.54717
7 5ZI2 NAD 8.1761
8 2FAH MLA 9.43396
9 2E5V FAD 11.9497
10 4BV6 FAD 12.5786
Pocket No.: 6; Query (leader) PDB : 3RGG; Ligand: AIR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3rgg.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3RGG; Ligand: AIR; Similar sites found with APoc: 45
This union binding pocket(no: 7) in the query (biounit: 3rgg.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 4M52 FAD 1.25786
2 2BEK ATP 2.51572
3 1T5C ADP 3.14465
4 5XQL C2E 3.77358
5 3S5W FAD 3.77358
6 1XKQ NDP 3.77358
7 1GET NAP 4.40252
8 1GET FAD 4.40252
9 2Q4W FAD 4.40252
10 2Q7V FAD 4.40252
11 4YKG FAD 4.40252
12 2FKA BEF 4.65116
13 5XFV FMN 5.03145
14 6H3O FAD 5.03145
15 5G4L NDP 5.66038
16 5YU3 PRO 6.10465
17 5YU3 NAD 6.10465
18 1R27 MGD 6.28931
19 3NTD FAD 6.28931
20 1LVL FAD 6.91824
21 6AIN FAD 6.91824
22 5YB7 ORN 6.91824
23 5YB7 FAD 6.91824
24 1US5 GLU 7.54717
25 3U2U UDP 7.54717
26 4CMI NAP 7.54717
27 3FPZ AHZ 8.1761
28 3C3N FMN 8.1761
29 4EMI FAD 8.1761
30 1JA9 NDP 8.1761
31 1XHL NDP 8.1761
32 1H82 GZZ 9.43396
33 1H82 FAD 9.43396
34 4CNK FAD 9.43396
35 1GXS BEZ 9.49367
36 2R4J 13P 10.0629
37 2R4J FAD 10.0629
38 1GTE FAD 10.6918
39 2B4Q NAP 11.3208
40 4CIB 7UZ 12.5786
41 4KWI NAP 12.5786
42 5KMS NAD 16.3522
43 4D04 FAD 17.6101
44 4D04 NAP 17.6101
45 4O0L NDP 18.8679
Pocket No.: 8; Query (leader) PDB : 3RGG; Ligand: AIR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 3rgg.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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