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Receptor
PDB id Resolution Class Description Source Keywords
3CHT 2 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF DI-IRON AURF WITH PARTIALLY BOUND LIGAN STREPTOMYCES THIOLUTEUS DI-IRON OXYGENASE OXIDOREDUCTASE
Ref.: IN VITRO RECONSTITUTION AND CRYSTAL STRUCTURE OF P-AMINOBENZOATE N-OXYGENASE (AURF) INVOLVED IN AURE BIOSYNTHESIS. PROC.NATL.ACAD.SCI.USA V. 105 6858 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4795_4796_ A:501;
Part of Protein;
none;
submit data n/a n/a n/a n/a
4797_ A:501;
Invalid;
none;
submit data n/a n/a n/a n/a
4810_4811_ B:501;
Part of Protein;
none;
submit data n/a n/a n/a n/a
4812_ B:501;
Invalid;
none;
submit data n/a n/a n/a n/a
4NB A:502;
Valid;
none;
submit data
167.119 C7 H5 N O4 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3CHT 2 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF DI-IRON AURF WITH PARTIALLY BOUND LIGAN STREPTOMYCES THIOLUTEUS DI-IRON OXYGENASE OXIDOREDUCTASE
Ref.: IN VITRO RECONSTITUTION AND CRYSTAL STRUCTURE OF P-AMINOBENZOATE N-OXYGENASE (AURF) INVOLVED IN AURE BIOSYNTHESIS. PROC.NATL.ACAD.SCI.USA V. 105 6858 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 318 families.
1 3CHT - 4NB C7 H5 N O4 c1cc(ccc1C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 280 families.
1 3CHT - 4NB C7 H5 N O4 c1cc(ccc1C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 187 families.
1 3CHT - 4NB C7 H5 N O4 c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 4NB; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 4NB 1 1
2 AAN 0.473684 0.914286
3 NPO 0.454545 0.8
4 BPN 0.416667 0.777778
5 PPN 0.409091 0.761905
6 K4V 0.4 0.837838
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3CHT; Ligand: 4NB; Similar sites found with APoc: 210
This union binding pocket(no: 1) in the query (biounit: 3cht.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 1UVC STE None
2 1L6O SER LEU LYS LEU MET THR THR VAL None
3 2OKL BB2 1.08108
4 5G3U FDA 1.19048
5 3PF7 MLA 1.4881
6 5BQS 4VN 1.54799
7 2VHW NAI 1.59151
8 4NVQ SAH 1.75439
9 1W96 S1A 1.78571
10 2NYA MGD 1.78571
11 6FDF SAH 1.79641
12 1U8V FAD 2.08333
13 1GQ2 NAP 2.08333
14 5Y24 GLY MET PRO ARG GLY ALA 2.08333
15 1GQ2 OXL 2.08333
16 2G9Z VNP 2.08333
17 1KPH 10A 2.09059
18 3G6N MET ALA SER 2.09424
19 2GFD RDA 2.11864
20 4B7P 9UN 2.17391
21 3G5K BB2 2.18579
22 4HKP TKW 2.24359
23 4HKP 16B 2.24359
24 1JQI CAA 2.38095
25 2UW1 GVM 2.38095
26 2Q1H AS4 2.4
27 3T03 3T0 2.46479
28 2HFP NSI 2.48227
29 2YI0 YI0 2.62009
30 3JZB 4HY 2.62172
31 1GZ4 ATP 2.67857
32 4ORM 2V6 2.67857
33 4ORM FMN 2.67857
34 4ORM ORO 2.67857
35 2QCD U5P 2.69231
36 1SR7 MOF 2.7027
37 5UC4 83S 2.72727
38 1V35 NAI 2.73556
39 3NMV PYV 2.80899
40 5G5W R8C 2.85714
41 4X7Y SAH 2.91971
42 2GMH UQ5 2.97619
43 3FWN 6PG 2.97619
44 3FWN ATR 2.97619
45 5CC2 CKA 3.01887
46 4P6X HCY 3.13725
47 4RC8 STE 3.15315
48 3QLM PLM 3.22581
49 1BUC CAA 3.27381
50 6C7D EOJ 3.27381
51 6H21 UD1 3.27381
52 4IV9 FAD 3.27381
53 6BR9 PGV 3.27381
54 5N9T 8QQ 3.27381
55 3OV6 MK0 3.27381
56 6CEP NAD 3.29341
57 2A1L PCW 3.33333
58 1YOK P6L 3.51562
59 3RDE OYP 3.57143
60 2OBD PCW 3.57143
61 5EK3 5PK 3.57143
62 5WXK TYD 3.57143
63 2Q2Y MKR 3.57143
64 2Q2Y ADP 3.57143
65 5UNJ RJW 3.67347
66 5B0W 22B 3.78007
67 4Y9J UCC 3.86905
68 4JAW NGT GAL 3.86905
69 4JAW GAL NGT 3.86905
70 4XDA ADP 3.8835
71 2E2R 2OH 4.09836
72 1G27 BB1 4.16667
73 2BTO GTP 4.16667
74 3ROE THM 4.16667
75 1YP0 PEF 4.1841
76 5DXE EST 4.21456
77 1PZL MYR 4.21941
78 2QZO KN1 4.26357
79 3HB5 E2B 4.28135
80 4UCC ZKW 4.29185
81 4MG7 27H 4.31373
82 4MG8 27J 4.31373
83 4TUZ 36J 4.31373
84 3FS1 MYR 4.34783
85 6BR8 PGV 4.36508
86 5AAV GW5 4.36508
87 2BJ4 OHT 4.36508
88 5XS3 VAL ARG SER ARG ARG CYS LEU ARG LEU 4.3956
89 4IVG ANP 4.46429
90 4IPE ANP 4.46429
91 1ZXM ANP 4.46429
92 1QZR ANP 4.46429
93 1K7L 544 4.51389
94 5V3Y 5V8 4.54545
95 2C9E PID 4.58716
96 5BV6 35G 4.60526
97 3KDU NKS 4.69314
98 3O61 GDD 4.71204
99 6F6E PLM 4.74684
100 1OPK MYR 4.7619
101 1RRM APR 4.7619
102 3I53 SAH 4.81928
103 5JF2 SF7 4.90196
104 5MWY YNU 4.91803
105 4EOX 0S5 4.92611
106 3KYQ DPV 5.02513
107 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 5.05051
108 1V8B ADN 5.05952
109 6BMS PLM 5.05952
110 6FQZ 6PG 5.05952
111 1VLH PNS 5.20231
112 3OJI PYV 5.29101
113 3SCM LGN 5.31401
114 4B7H NDP 5.35714
115 1FK5 OLA 5.37634
116 6D55 FWA 5.38922
117 1UUY PPI 5.38922
118 6D5G FVD 5.38922
119 6D5E FVG 5.38922
120 3RUG DB6 5.39216
121 4XCL AGS 5.40541
122 3KRO IPE 5.47445
123 3KRO DST 5.47445
124 3KRO PPV 5.47445
125 5XKT GNP 5.5
126 4XRQ 1B0 5.62771
127 3PVT 3HC 5.78778
128 5HCV 60R 5.83658
129 2A3I C0R 5.92885
130 1RX0 2MC 5.95238
131 2AEL SAZ 5.95238
132 4JHG ZEA 5.95238
133 4COL DTP 5.95238
134 5N5U 7N8 6.05096
135 3D36 ADP 6.14754
136 4C2C ALA VAL PRO ALA 6.25
137 5CSD ACD 6.28931
138 6C7R EO4 6.4
139 1G2N EPH 6.43939
140 5LX9 OLB 6.51466
141 5AHS COA 6.54762
142 1XVB BHL 6.54762
143 5TBM 79A 6.83761
144 1BII ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 6.84524
145 1FO0 ILE ASN PHE ASP PHE ASN THR ILE 7.14286
146 3T6E UQ9 7.32601
147 1FP1 HCC 7.44048
148 1LQY BB2 7.6087
149 4BNU 9KQ 7.80669
150 6BYM HC3 8.37438
151 1LEK GLU GLN TYR LYS PHE TYR SER VAL 8.39416
152 4REF 3N0 8.59375
153 1P1M MET 8.63095
154 3JRX S1A 8.63095
155 4M8E 29V 8.65801
156 3H0A D30 8.77193
157 4QVX 3CQ 8.98204
158 4F4S EFO 9.21053
159 3MBG FAD 9.35252
160 3ZLR X0B 9.49367
161 4O1Z MXM 9.52381
162 3NJ4 AFX 9.52381
163 1UDY CS8 9.52381
164 4LHD GLY 9.52381
165 1S9D AFB 9.7561
166 5V4R MGT 9.87654
167 1Q1Y BB2 10.4712
168 3OGN 3OG 10.4839
169 2V5E SCR 10.8911
170 3KYO LYS LEU PRO ALA GLN PHE TYR ILE LEU 11
171 6GH1 ARG LEU PRO ALA LYS ALA PRO LEU LEU 11
172 5JHD GLY ILE LEU GLY PHE VAL PHE THR LEU 11
173 5JZI LYS LEU VAL ALA LEU GLY ILE ASN ALA VAL 11
174 5JJR 68E 11.0119
175 5J6A P46 11.0119
176 5WL1 CUY 11.1111
177 5WL1 D3D 11.1111
178 5ISZ GLY ILE LEU GLY PHE VAL PHE THR LEU 11.2245
179 2QJY SMA 11.2299
180 4NAT 2W5 11.25
181 4NAT ADP 11.25
182 3EE4 MYR 11.6071
183 5U6V 7WY 11.8182
184 1N46 PFA 12.4031
185 1RE0 AFB 12.5
186 5ZCO PEK 12.5
187 2DYR PGV 12.5
188 2DYS PGV 12.5
189 5Z84 PGV 12.5
190 5ZCO PGV 12.5
191 3O55 FAD 12.8
192 4O4Z N2O 12.987
193 1RQJ RIS 13.0435
194 5K52 OCD 14.5833
195 3JUQ AKD 14.5946
196 3JUQ AJD 14.5946
197 4BQS ADP 14.7727
198 4BQS K2Q 14.7727
199 5MTE BB2 16.0584
200 5TDU PCR 16.6667
201 3RMK BML 16.8675
202 1BGQ RDC 17.3333
203 1EZV SMA 18.4
204 4V1T ADP 18.75
205 1M2Z DEX 19.0476
206 6FS0 E4W 20.1258
207 4C2V YJA 20.4545
208 4PGK Y69 20.4918
209 3CXH SMA 23.2143
210 2VOH CIT 26.9231
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