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...
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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 (2D)
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 Ligands (3D)
Ligand no: 1; Ligand: PF1; Similar ligands found: 194
No: Ligand Similarity coefficient
1 TRP 0.9411
2 HWD 0.9409
3 TYR 0.9400
4 DTY 0.9378
5 DUR 0.9368
6 DCZ 0.9362
7 LDC 0.9343
8 FWD 0.9323
9 CWD 0.9320
10 YF3 0.9287
11 BWD 0.9253
12 RQD 0.9236
13 IWD 0.9229
14 DDU 0.9226
15 ISA 0.9224
16 TYE 0.9221
17 DAH 0.9208
18 URI 0.9206
19 LTN 0.9193
20 THU 0.9186
21 ENO 0.9185
22 FPL 0.9180
23 2B4 0.9178
24 FTV 0.9175
25 2TU 0.9173
26 TYC 0.9167
27 ANU 0.9156
28 BRH 0.9154
29 PFF 0.9127
30 DTR 0.9125
31 IC9 0.9114
32 TR7 0.9114
33 CTN 0.9081
34 HJH 0.9072
35 2UB 0.9062
36 IYR 0.9059
37 3TC 0.9055
38 3CR 0.9045
39 4FP 0.9037
40 CH8 0.9021
41 PHE 0.9019
42 THM 0.9014
43 B41 0.9014
44 IPO 0.9014
45 LTT 0.9001
46 CFA 0.9001
47 HFA 0.8998
48 0A1 0.8986
49 MMS 0.8980
50 TYU 0.8972
51 TCL 0.8962
52 SY4 0.8959
53 EBP 0.8957
54 HNL 0.8957
55 F01 0.8955
56 5MD 0.8953
57 R9J 0.8951
58 QUS 0.8949
59 0DN 0.8944
60 CCV 0.8943
61 YOF 0.8942
62 NFA 0.8940
63 ZIQ 0.8940
64 TH4 0.8939
65 E0O 0.8937
66 MP5 0.8936
67 MDR 0.8931
68 EYJ 0.8926
69 DPN 0.8925
70 VCE 0.8922
71 FB4 0.8921
72 4BF 0.8910
73 LLT 0.8910
74 K80 0.8898
75 DEW 0.8895
76 3IL 0.8892
77 TCC 0.8892
78 4CF 0.8878
79 PIR 0.8875
80 PHI 0.8873
81 5WZ 0.8872
82 ITW 0.8872
83 I5A 0.8865
84 ID2 0.8865
85 HX8 0.8859
86 23N 0.8859
87 5AE 0.8859
88 MJ5 0.8848
89 N1Y 0.8845
90 N2Y 0.8842
91 5BT 0.8840
92 K7M 0.8839
93 RVE 0.8839
94 0A9 0.8837
95 9W5 0.8832
96 URD 0.8831
97 ZEB 0.8827
98 CTD 0.8824
99 HPP 0.8818
100 PCS 0.8812
101 9R5 0.8809
102 MCY 0.8808
103 3AD 0.8807
104 2UD 0.8807
105 3D1 0.8796
106 4VY 0.8793
107 9B3 0.8789
108 ING 0.8785
109 B4O 0.8780
110 H4B 0.8779
111 IOS 0.8778
112 JPQ 0.8776
113 EQW 0.8775
114 PPY 0.8774
115 S8D 0.8772
116 DBS 0.8772
117 B86 0.8769
118 9VZ 0.8767
119 ADN 0.8767
120 DTE 0.8764
121 BQ2 0.8757
122 4AF 0.8755
123 NOS 0.8755
124 1KN 0.8755
125 7R4 0.8751
126 7QV 0.8751
127 4HP 0.8751
128 FMB 0.8743
129 FMC 0.8743
130 HBI 0.8737
131 4OG 0.8736
132 DHZ 0.8734
133 7UZ 0.8733
134 Y4L 0.8730
135 5FL 0.8728
136 I2E 0.8728
137 5F8 0.8724
138 1SF 0.8718
139 AHC 0.8717
140 BZS 0.8715
141 OIA 0.8711
142 AUV 0.8711
143 ZON 0.8710
144 AR3 0.8710
145 KWH 0.8709
146 HNK 0.8708
147 SDF 0.8705
148 F16 0.8704
149 XYA 0.8702
150 1A7 0.8700
151 3NF 0.8686
152 HF2 0.8683
153 DHY 0.8682
154 AD3 0.8682
155 PPT 0.8681
156 AMR 0.8681
157 CC5 0.8677
158 FT6 0.8675
159 TBN 0.8675
160 S0W 0.8670
161 7D7 0.8669
162 IMH 0.8669
163 F90 0.8668
164 7R7 0.8666
165 A7Q 0.8665
166 QBS 0.8660
167 4Z9 0.8658
168 E9P 0.8655
169 BRD 0.8654
170 9DI 0.8649
171 CLT 0.8649
172 C53 0.8647
173 PUR 0.8631
174 7MX 0.8623
175 HXY 0.8619
176 WUB 0.8617
177 54Z 0.8613
178 AH9 0.8597
179 RPN 0.8596
180 PPN 0.8595
181 54F 0.8591
182 TOH 0.8591
183 PYU 0.8579
184 7QY 0.8577
185 OTR 0.8570
186 F06 0.8567
187 A6H 0.8566
188 M74 0.8566
189 SBK 0.8552
190 C2Y 0.8549
191 P58 0.8541
192 CSN 0.8533
193 LAH 0.8533
194 H4E 0.8526
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2qcx.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
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: 1
This union binding pocket(no: 3) in the query (biounit: 2qcx.bio1) has 13 residues
No: Leader PDB Ligand Sequence Similarity
1 1RTW MP5 40.9091
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
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