Receptor
PDB id Resolution Class Description Source Keywords
1N5S 1.7 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF A MONOOXYGENASE FROM THE GENE ACTVA-ORF STREPTOMYCES COELICOLOR IN COMPLEX WITH THE LIGAND ACETYL D STREPTOMYCES COELICOLOR MONOOXYGENASE AROMATIC POLYKETIDES ACTINORHODIN DIHYDROKAACETYL DITHRANOL STREPTOMYCES COELICOLOR OXIDOREDUCTASE
Ref.: THE STRUCTURE OF ACTVA-ORF6, A NOVEL TYPE OF MONOOX INVOLVED IN ACTINORHODIN BIOSYNTHESIS EMBO J. V. 22 205 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1PG A:2001;
Invalid;
none;
submit data
252.305 C11 H24 O6 COCCO...
ADL B:1001;
Valid;
none;
submit data
284.263 C16 H12 O5 c1cc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1N5S 1.7 Å EC: 1.-.-.- CRYSTAL STRUCTURE OF A MONOOXYGENASE FROM THE GENE ACTVA-ORF STREPTOMYCES COELICOLOR IN COMPLEX WITH THE LIGAND ACETYL D STREPTOMYCES COELICOLOR MONOOXYGENASE AROMATIC POLYKETIDES ACTINORHODIN DIHYDROKAACETYL DITHRANOL STREPTOMYCES COELICOLOR OXIDOREDUCTASE
Ref.: THE STRUCTURE OF ACTVA-ORF6, A NOVEL TYPE OF MONOOX INVOLVED IN ACTINORHODIN BIOSYNTHESIS EMBO J. V. 22 205 2003
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 383 families.
1 1N5S - ADL C16 H12 O5 c1cc2c(c(c....
2 1N5T - OAL C16 H10 O6 c1cc2c(c(c....
3 1N5Q - TNC C21 H20 N2 O6 CN(C)[C@H]....
4 1N5V - NOM C16 H12 O6 C[C@H]1C2=....
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 1N5S - ADL C16 H12 O5 c1cc2c(c(c....
2 1N5T - OAL C16 H10 O6 c1cc2c(c(c....
3 1N5Q - TNC C21 H20 N2 O6 CN(C)[C@H]....
4 1N5V - NOM C16 H12 O6 C[C@H]1C2=....
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 1N5S - ADL C16 H12 O5 c1cc2c(c(c....
2 1N5T - OAL C16 H10 O6 c1cc2c(c(c....
3 1N5Q - TNC C21 H20 N2 O6 CN(C)[C@H]....
4 1N5V - NOM C16 H12 O6 C[C@H]1C2=....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: ADL; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 ADL 1 1
2 OAL 0.442857 0.965517
Similar Ligands (3D)
Ligand no: 1; Ligand: ADL; Similar ligands found: 169
No: Ligand Similarity coefficient
1 SDN 0.9322
2 6ZE 0.9308
3 AQN 0.9235
4 2V4 0.9226
5 1EL 0.9157
6 RHN 0.9122
7 4HG 0.9113
8 AZN 0.9112
9 NOM 0.9107
10 KU1 0.9083
11 QNM 0.9080
12 OAQ 0.9069
13 0LA 0.9038
14 19E 0.9021
15 5XL 0.9013
16 M3F 0.9000
17 NRA 0.8988
18 GJW 0.8984
19 CUE 0.8964
20 AOI 0.8957
21 8SK 0.8956
22 5XK 0.8954
23 RDT 0.8946
24 1CE 0.8933
25 667 0.8929
26 UN9 0.8928
27 OQR 0.8908
28 SAQ 0.8907
29 TXQ 0.8907
30 22T 0.8905
31 0J5 0.8904
32 1DR 0.8903
33 0SX 0.8895
34 DX2 0.8893
35 9KZ 0.8889
36 V13 0.8873
37 MN QAY 0.8871
38 3QI 0.8868
39 BRY 0.8861
40 9TF 0.8858
41 1YL 0.8857
42 CZ0 0.8856
43 62D 0.8852
44 6VW 0.8849
45 DHT 0.8848
46 X0T 0.8848
47 B2E 0.8847
48 JRO 0.8842
49 HRM 0.8840
50 AUG 0.8834
51 9CE 0.8834
52 B52 0.8828
53 NPX 0.8828
54 L6Y 0.8826
55 LFN 0.8824
56 DT7 0.8822
57 TES 0.8820
58 NPS 0.8806
59 1TJ 0.8804
60 IXM 0.8800
61 18E 0.8795
62 CLI 0.8792
63 EQU 0.8792
64 801 0.8788
65 EMO 0.8786
66 39Z 0.8780
67 NQ8 0.8779
68 NEU 0.8778
69 2LW 0.8777
70 CC6 0.8770
71 GEN 0.8766
72 B61 0.8756
73 EST 0.8756
74 BL4 0.8752
75 ASD 0.8751
76 Z25 0.8750
77 HRD 0.8742
78 AUE 0.8741
79 YZ9 0.8740
80 2QU 0.8738
81 5SD 0.8736
82 LUM 0.8736
83 609 0.8735
84 2QV 0.8732
85 0J4 0.8732
86 AOX 0.8732
87 B06 0.8731
88 ANB 0.8729
89 CX6 0.8724
90 BGC BGC 0.8715
91 TCR 0.8713
92 2J1 0.8708
93 J3Z 0.8705
94 E1K 0.8703
95 SJK 0.8703
96 AQ1 0.8702
97 K7H 0.8702
98 ESL 0.8701
99 BBP 0.8700
100 AOM 0.8699
101 HBI 0.8697
102 AND 0.8694
103 EAA 0.8693
104 CR4 0.8692
105 XYP XYP 0.8691
106 PRL 0.8691
107 FLF 0.8689
108 JY4 0.8684
109 IQZ 0.8684
110 PE2 0.8682
111 1WO 0.8680
112 II4 0.8679
113 S98 0.8678
114 8Y7 0.8676
115 52F 0.8675
116 UQ1 0.8671
117 6JO 0.8671
118 DT9 0.8668
119 DY9 0.8666
120 E6Q 0.8662
121 68C 0.8658
122 KMP 0.8656
123 LIG 0.8654
124 ALR 0.8642
125 GNJ 0.8637
126 120 0.8634
127 QUE 0.8629
128 JWS 0.8629
129 T1N 0.8628
130 BIO 0.8627
131 6BK 0.8621
132 RKY 0.8619
133 OTA 0.8619
134 3UG 0.8618
135 1V4 0.8618
136 STR 0.8615
137 HNT 0.8614
138 5NN 0.8613
139 BMZ 0.8611
140 X2M 0.8610
141 OCZ 0.8609
142 XYS XYP 0.8608
143 3WL 0.8605
144 17M 0.8603
145 TMP 0.8596
146 6FB 0.8596
147 NIF 0.8591
148 S0J 0.8590
149 ESZ 0.8585
150 IDZ 0.8577
151 2WU 0.8575
152 6QT 0.8572
153 NKH 0.8571
154 272 0.8570
155 GW3 0.8568
156 FXE 0.8567
157 ANO 0.8563
158 COL 0.8562
159 Q0K 0.8560
160 AON 0.8559
161 DX7 0.8549
162 CDJ 0.8544
163 H4B 0.8540
164 47X 0.8535
165 ZSP 0.8533
166 FSE 0.8520
167 9OF 0.8517
168 EAE 0.8517
169 7G2 0.8516
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1N5S; Ligand: ADL; 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: 1n5s.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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