Receptor
PDB id Resolution Class Description Source Keywords
6L6W 2.17 Å NON-ENZYME: OTHER THE STRUCTURE OF SCOE WITH INTERMEDIATE STREPTOMYCES COERULEORUBIDUS SCOE IRON(II) AND 2-OXOGLUTARATE (FE/2OG)DEPENDENT ENZYMESOXIDOREDUCTASE
Ref.: PATHWAY FROM N-ALKYLGLYCINE TO ALKYLISONITRILE CATA IRON(II) AND 2-OXOGLUTARATE-DEPENDENT OXYGENASES. ANGEW.CHEM.INT.ED.ENGL. V. 59 7367 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FE2 A:401;
 Part of Protein;
 none;
 submit data
55.845 Fe [Fe+2...
FMT A:403;
 Invalid;
 none;
 submit data
46.025 C H2 O2 C(=O)...
E79 A:402;
 Valid;
 none;
 submit data
177.155 C6 H11 N O5 C[C@H...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6DCH 1.8 Å NON-ENZYME: OTHER STRUCTURE OF ISONITRILE BIOSYNTHESIS ENZYME SCOE STREPTOMYCES COERULEORUBIDUS ISONITRILE NON-HEME IRON ENZYME METALLOENZYME OXIDOREDUC
Ref.: ISONITRILE FORMATION BY A NON-HEME IRON(II)-DEPENDE OXIDASE/DECARBOXYLASE. ANGEW. CHEM. INT. ED. ENGL. V. 57 9707 2018
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6L6W - E79 C6 H11 N O5 C[C@H](CC(....
2 6DCH - CHT C5 H14 N O C[N+](C)(C....
3 6L6X - TAR C4 H6 O6 [C@H]([C@@....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 337 families.
1 6L86 - MLT C4 H6 O5 C([C@H](C(....
2 6L6W - E79 C6 H11 N O5 C[C@H](CC(....
3 6DCH - CHT C5 H14 N O C[N+](C)(C....
4 6L6X - TAR C4 H6 O6 [C@H]([C@@....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 225 families.
1 6L86 - MLT C4 H6 O5 C([C@H](C(....
2 6L6W - E79 C6 H11 N O5 C[C@H](CC(....
3 6DCH - CHT C5 H14 N O C[N+](C)(C....
4 6L6X - TAR C4 H6 O6 [C@H]([C@@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: E79; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 E79 1 1
2 7UC 0.405405 0.685714
Similar Ligands (3D)
Ligand no: 1; Ligand: E79; Similar ligands found: 248
No: Ligand Similarity coefficient
1 DXG 0.9353
2 HIS 0.9319
3 OOG 0.9307
4 NFA 0.9267
5 GLR 0.9246
6 CCB 0.9221
7 DHI 0.9205
8 11C 0.9191
9 M5E 0.9188
10 HCI 0.9179
11 HF2 0.9171
12 269 0.9168
13 6ZX 0.9167
14 GLU 0.9167
15 2JJ 0.9164
16 KDG 0.9161
17 GLO 0.9156
18 GAE 0.9156
19 GLN 0.9154
20 5XB 0.9150
21 PPY 0.9137
22 DZA 0.9121
23 ARG 0.9112
24 M6H 0.9107
25 2C0 0.9089
26 GGB 0.9089
27 4TB 0.9080
28 3QO 0.9079
29 K4V 0.9070
30 TYR 0.9058
31 PHE 0.9055
32 HFA 0.9052
33 2UZ 0.9052
34 TEG 0.9045
35 AKG 0.9043
36 RNO 0.9026
37 DLY 0.9016
38 4LV 0.9015
39 SNO 0.9009
40 OGA 0.9007
41 NF3 0.8999
42 PUE 0.8999
43 FOM 0.8998
44 DHC 0.8998
45 9YT 0.8997
46 API 0.8997
47 N9J 0.8990
48 7BC 0.8988
49 TIH 0.8975
50 LYS 0.8973
51 O45 0.8967
52 ONH 0.8964
53 Q9Z 0.8961
54 GOJ 0.8961
55 PBA 0.8958
56 SSC 0.8952
57 1L5 0.8951
58 12T 0.8950
59 M1T 0.8945
60 DPN 0.8943
61 HHH 0.8941
62 7O4 0.8940
63 M5B 0.8938
64 Q06 0.8936
65 ALE 0.8933
66 LVD 0.8931
67 C5A 0.8925
68 AMH 0.8924
69 3PG 0.8924
70 36M 0.8923
71 DAH 0.8920
72 PFF 0.8918
73 QUS 0.8917
74 E4P 0.8916
75 TAG 0.8911
76 CIR 0.8910
77 DXP 0.8909
78 PRO GLY 0.8905
79 0OL 0.8904
80 ENV 0.8903
81 152 0.8899
82 L14 0.8891
83 492 0.8891
84 5LD 0.8891
85 DTY 0.8891
86 ENO 0.8889
87 OCA 0.8888
88 XRX 0.8888
89 I2E 0.8880
90 1N5 0.8879
91 HHI 0.8873
92 AHC 0.8872
93 B3U 0.8861
94 AG2 0.8860
95 FBF 0.8853
96 GCO 0.8852
97 AHN 0.8851
98 RA7 0.8851
99 HIC 0.8848
100 4LW 0.8847
101 ORN 0.8846
102 64Z 0.8842
103 LUQ 0.8842
104 HPP 0.8828
105 FUD 0.8825
106 JX7 0.8821
107 DLT 0.8819
108 X1R 0.8818
109 DER 0.8817
110 Z70 0.8817
111 37E 0.8814
112 AL0 0.8806
113 MTL 0.8804
114 IAC 0.8803
115 0JD 0.8800
116 5SP 0.8798
117 SOL 0.8797
118 SOR 0.8793
119 QFJ 0.8790
120 9GB 0.8790
121 DAR 0.8789
122 HGA 0.8789
123 D3G 0.8786
124 BNF 0.8785
125 RNT 0.8785
126 PHI 0.8783
127 2HG 0.8782
128 HJH 0.8778
129 3VW 0.8776
130 NMH 0.8772
131 AZM 0.8769
132 61M 0.8767
133 LL2 0.8766
134 8SZ 0.8763
135 6J5 0.8762
136 11X 0.8760
137 TZM 0.8757
138 OSE 0.8756
139 CCU 0.8754
140 RKV 0.8753
141 HL5 0.8749
142 XI7 0.8749
143 TYC 0.8746
144 SHI 0.8745
145 K6H 0.8744
146 AHL 0.8743
147 GO2 0.8741
148 PNZ 0.8740
149 795 0.8740
150 TYE 0.8739
151 XIZ 0.8738
152 AES 0.8734
153 5XC 0.8733
154 3R4 0.8731
155 GRQ 0.8730
156 NPI 0.8730
157 ZZU 0.8729
158 BZJ 0.8729
159 4NB 0.8729
160 JB8 0.8729
161 D2G 0.8728
162 3LR 0.8725
163 EN1 0.8725
164 URO 0.8724
165 BPN 0.8724
166 5DL 0.8724
167 SYM 0.8722
168 LLH 0.8720
169 4BZ 0.8713
170 KMY 0.8712
171 Z13 0.8711
172 FIX 0.8711
173 HAR 0.8711
174 ACA 0.8710
175 A5P 0.8710
176 4MB 0.8708
177 1HS 0.8703
178 EOU 0.8698
179 9ON 0.8696
180 1PS 0.8695
181 5RP 0.8691
182 RES 0.8690
183 CUW 0.8688
184 848 0.8686
185 SEP 0.8683
186 JDN 0.8681
187 K7M 0.8676
188 LR5 0.8674
189 DHM 0.8673
190 LX1 0.8670
191 MES 0.8668
192 0NX 0.8668
193 650 0.8668
194 P4F 0.8666
195 6XA 0.8659
196 2ED 0.8656
197 4NP 0.8655
198 549 0.8655
199 0L1 0.8653
200 3AE 0.8647
201 N4E 0.8646
202 BCU 0.8646
203 IPE 0.8640
204 C53 0.8638
205 YIE 0.8638
206 HPN 0.8635
207 SME 0.8630
208 RD4 0.8630
209 N1E 0.8630
210 OQC 0.8622
211 94W 0.8620
212 LGT 0.8619
213 E5X 0.8619
214 4CM 0.8619
215 OIA 0.8618
216 PJL 0.8617
217 P80 0.8616
218 GLY GLY GLY 0.8616
219 S7J 0.8613
220 S0E 0.8611
221 8WO 0.8608
222 DGN 0.8605
223 PPN 0.8601
224 PGH 0.8597
225 BVA 0.8594
226 R52 0.8593
227 4NS 0.8591
228 VUR 0.8590
229 GLY ASP 0.8590
230 AOS 0.8588
231 4FF 0.8583
232 HJ7 0.8582
233 DEZ 0.8579
234 HSA 0.8576
235 4BY 0.8568
236 LEL 0.8567
237 ZZA 0.8567
238 M44 0.8567
239 4NM 0.8559
240 363 0.8558
241 6NI 0.8557
242 B3M 0.8553
243 S2P 0.8552
244 OW7 0.8546
245 4NZ 0.8539
246 GVA 0.8530
247 0A9 0.8526
248 CWJ 0.8522
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6DCH; Ligand: CHT; 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: 6dch.bio2) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6DCH; Ligand: CHT; 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: 6dch.bio2) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6DCH; Ligand: CHT; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 6dch.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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