-->
Receptor
PDB id Resolution Class Description Source Keywords
2QCX 2.2 Å EC: 3.5.99.2 CRYSTAL STRUCTURE OF BACILLUS SUBTILIS TENA Y112F MUTANT COM WITH FORMYL AMINOMETHYL PYRIMIDINE BACILLUS SUBTILIS UP-DOWN BUNDLE HYDROLASE
Ref.: MUTAGENESIS STUDIES ON TENA: A THIAMIN SALVAGE ENZY BACILLUS SUBTILIS BIOORG.CHEM. V. 36 29 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PF1 A:300;
B:300;
Valid;
Valid;
none;
none;
submit data
210.233 C9 H14 N4 O2 Cc1nc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2QCX 2.2 Å EC: 3.5.99.2 CRYSTAL STRUCTURE OF BACILLUS SUBTILIS TENA Y112F MUTANT COM WITH FORMYL AMINOMETHYL PYRIMIDINE BACILLUS SUBTILIS UP-DOWN BUNDLE HYDROLASE
Ref.: MUTAGENESIS STUDIES ON TENA: A THIAMIN SALVAGE ENZY BACILLUS SUBTILIS BIOORG.CHEM. V. 36 29 2008
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2QCX - PF1 C9 H14 N4 O2 Cc1ncc(c(n....
2 1YAK - HMH C6 H9 N3 O Cc1ncc(c(n....
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 2QCX - PF1 C9 H14 N4 O2 Cc1ncc(c(n....
2 1YAK - HMH C6 H9 N3 O Cc1ncc(c(n....
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 2QCX - PF1 C9 H14 N4 O2 Cc1ncc(c(n....
2 1YAK - HMH C6 H9 N3 O Cc1ncc(c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PF1; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 PF1 1 1
2 HMH 0.5 0.660377
3 NFM 0.462963 0.692308
4 NSP 0.44898 0.615385
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2QCX; Ligand: PF1; Similar sites found with APoc: 169
This union binding pocket(no: 1) in the query (biounit: 2qcx.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 4ZW9 BGC 1.52091
3 4ZW9 GLC 1.52091
4 5EK3 5PK 1.52091
5 5CSD ACD 1.88679
6 4OKZ 3E9 1.90114
7 4LH7 NMN 1.90114
8 6CB2 OLC 2.28137
9 4MRP GSH 2.28137
10 3D9F N6C 2.28137
11 5YJI SAH 2.28137
12 5YJI 8WO 2.28137
13 3D9F FAD 2.28137
14 5F5N 5VD 2.28137
15 1SR7 MOF 2.3166
16 4XU6 TDA 2.38095
17 6BR8 6OU 2.38095
18 1ZDT PEF 2.48963
19 3RDE OYP 2.6616
20 5G5W R8C 2.6616
21 4D1J DGJ 2.6616
22 5BYK OAQ 2.7027
23 5BYK A3P 2.7027
24 4P6X HCY 2.7451
25 5CXI 5TW 2.95567
26 2P1C GG3 3.04183
27 4UWJ MYA 3.04183
28 4UWJ 7L5 3.04183
29 5IGI GMP 3.04183
30 5IGI ZIT 3.04183
31 2HZL PYR 3.04183
32 1LOX RS7 3.04183
33 2X05 X05 3.04183
34 2ZKJ ADP 3.04183
35 5L7G 6QE 3.04183
36 3AQT RCO 3.26531
37 4C2X NHW 3.42205
38 4O08 PO6 3.42205
39 5AIP 4HP 3.42466
40 4UCC ZKW 3.43348
41 4DE3 DN8 3.80228
42 1P1M MET 3.80228
43 4DXJ IPE 3.80228
44 4DXJ 0M9 3.80228
45 2R5N TPP 3.80228
46 2R5N RP5 3.80228
47 2R5N R5P 3.80228
48 1BUC CAA 3.80228
49 6BMS PLM 3.80228
50 5MR6 FAD 3.80228
51 1LQY BB2 3.80435
52 4M8E 29V 3.8961
53 4POJ 2VP 3.8961
54 4F7E 0SH 4.08163
55 3FAL REA 4.18251
56 3QCP FAD 4.18251
57 3G5N PB2 4.18251
58 3W54 RNB 4.18251
59 4B7X NAP 4.18251
60 1LN1 DLP 4.20561
61 3KXC PLM 4.43038
62 4BQS K2Q 4.54545
63 4BQS ADP 4.54545
64 5YJF 8WO 4.56274
65 1YUC EPH 4.56274
66 5G3N X28 4.72441
67 3ANP DCC 4.90196
68 1IYK MYA 4.94297
69 2OBD PCW 4.94297
70 5IXH OTP 4.96894
71 3TJH SER PRO LEU ASP SER LEU TRP TRP ILE 5
72 3KYQ DPV 5.02513
73 5F1R 42O 5.06329
74 2LBD REA 5.32319
75 1TMO 2MD 5.32319
76 1KPH 10A 5.32319
77 4QGE 35O 5.32319
78 2YLD CMO 5.51181
79 3LDW ZOL 5.70342
80 3LDW IPE 5.70342
81 3WCA FPS 5.70342
82 4COL DTP 5.70342
83 4V1F BQ1 5.81395
84 1FCZ 156 5.95745
85 1KJM ALA GLN PHE SER ALA SER ALA SER ARG 6
86 4LNU GTP 6.08365
87 1IID NHM 6.08365
88 5EIB GTP 6.08365
89 2E9L OLA 6.08365
90 2E9L BGC 6.08365
91 2E9L PLM 6.08365
92 2OI9 GLN LEU SER PRO PHE PRO PHE ASP LEU 6.19469
93 4WX0 HXD 6.46388
94 4L1F COS 6.46388
95 2YNC YNC 6.46388
96 1MGP PLM 6.46388
97 3JUQ AKD 6.48649
98 3JUQ AJD 6.48649
99 1ZUI SKM 6.54762
100 1BII ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 6.72269
101 3RV5 DXC 6.74157
102 3P5P A3C 6.84411
103 4S15 4D8 6.84411
104 1S17 GNR 7.22222
105 3TGE TGE 7.22433
106 2PJL 047 7.28745
107 2ZFU SAH 7.44186
108 1HBK MYR 7.86517
109 4GBD MCF 7.98479
110 5K6N XYP 7.98479
111 5IVX ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 8
112 1ZT1 PHE GLU ALA ASN GLY ASN LEU ILE 8
113 6AD9 KK4 8.01394
114 5NWI TYR PHE SER SEP ASN 8.01527
115 3SCM LGN 8.08081
116 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 8.08081
117 2F2G HMH 8.1448
118 2Q4X HMH 8.1448
119 3L9R L9R 8.36502
120 3GWT 066 8.36502
121 3PVT 3HC 8.36502
122 1XMU ROF 8.36502
123 1FM9 9CR 8.45588
124 3H0A 9RA 8.45588
125 5H94 LYS MET ASN THR GLN PHE THR ALA VAL 8.74525
126 5FPN KYD 8.74525
127 5JU6 BGC 9.12547
128 5FBN 5WF 9.5057
129 4IID NOJ 9.88593
130 5XS3 VAL ARG SER ARG ARG CYS LEU ARG LEU 10.2041
131 3LN0 52B 10.2662
132 4INW 1EY 10.7143
133 2FYU FDN 10.9091
134 2A06 SMA 10.9091
135 5GPG RAP 11.1111
136 4RLT FSE 11.5646
137 5WRE 7TL 12.2581
138 4OMJ 2TX 12.9278
139 3CXH SMA 12.9278
140 1FO0 ILE ASN PHE ASP PHE ASN THR ILE 13.3929
141 5ICK FEZ 14.0684
142 3RYC GTP 14.6853
143 5LXT GDP 14.6853
144 5LXT 7AK 14.6853
145 3RYC GDP 14.6853
146 1XVB BHL 15.2941
147 4OIV XX9 18.2509
148 6A5Y 9CR 18.2509
149 5ZCO PEK 20.5479
150 1OLM VTQ 20.9125
151 4X6F 3XU 20.9524
152 5JHD GLY ILE LEU GLY PHE VAL PHE THR LEU 22
153 3QFJ LEU LEU PHE GLY PHE PRO VAL TYR VAL 22
154 3QDJ ALA ALA GLY ILE GLY ILE LEU THR VAL 22
155 1OGA GLY ILE LEU GLY PHE VAL PHE THR LEU 22
156 4WO4 JLS 22
157 5JZI LYS LEU VAL ALA LEU GLY ILE ASN ALA VAL 22
158 5C0C ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 22
159 3KYO LYS LEU PRO ALA GLN PHE TYR ILE LEU 22
160 6GH1 ARG LEU PRO ALA LYS ALA PRO LEU LEU 22
161 5WL1 D3D 22.2222
162 5WL1 CUY 22.2222
163 6BJ3 ILE PRO LEU THR GLU GLU ALA GLU LEU 22.2222
164 5C9J STE 22.2222
165 5U98 VAL THR THR ASP ILE GLN VAL LYS VAL 22.2222
166 5ISZ GLY ILE LEU GLY PHE VAL PHE THR LEU 22.449
167 5CHR 4NC 25.5474
168 1RDT L79 30.4348
169 1RTW MP5 40.9091
Pocket No.: 2; Query (leader) PDB : 2QCX; Ligand: PF1; 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: 2qcx.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2QCX; Ligand: PF1; Similar sites found with APoc: 36
This union binding pocket(no: 3) in the query (biounit: 2qcx.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 3O55 FAD None
2 3GYT DL4 2.04918
3 4RC8 STE 2.25225
4 2E3N 6CM 2.35294
5 4AIA ADK 2.65957
6 5AAV GW5 2.77778
7 1DDU CB3 3.01887
8 2XXP DSL 3.04183
9 1TMX HGX 3.04183
10 2HJ3 FAD 3.2
11 3MPI GRA 3.42205
12 6CS8 F9Y 3.42205
13 4CRL C1I 3.42205
14 5TUX ECH 3.80228
15 1XAP TTB 4.18251
16 5BV6 35G 4.56274
17 1T0S BML 4.84848
18 4KWD JF2 4.94297
19 6B2M COA 5.32319
20 1OQC FAD 5.6
21 5TDU PCR 5.95238
22 5GUE GGS 6.08365
23 1Q7E MET 6.46388
24 3ECN IBM 6.46388
25 2A3I C0R 7.11462
26 3RUG DB6 8.08081
27 1LEK GLU GLN TYR LYS PHE TYR SER VAL 8.08081
28 4DRI RAP 8.16327
29 2P4Y C03 8.30325
30 2AEL SAZ 8.36502
31 3VRV YSD 9.88593
32 4Y9J UCC 10.6464
33 3MBG FAD 12.9496
34 5X80 SAL 15.625
35 3HUJ AGH 22.2222
36 5U98 1KX 22.2222
Pocket No.: 4; Query (leader) PDB : 2QCX; Ligand: PF1; 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: 2qcx.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback