Receptor
PDB id Resolution Class Description Source Keywords
2NP9 2.45 Å EC: 1.13.11.- CRYSTAL STRUCTURE OF A DIOXYGENASE IN THE CROTONASE SUPERFAM STREPTOMYCES TOYOCAENSIS PROTEIN INHIBITOR COMPLEX OXIDOREDUCTASE
Ref.: STRUCTURAL BASIS FOR COFACTOR-INDEPENDENT DIOXYGENA VANCOMYCIN BIOSYNTHESIS. NATURE V. 447 342 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
OXY A:888;
B:888;
C:888;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
31.999 O2 O=O
YE1 A:999;
B:999;
C:999;
Valid;
Valid;
Valid;
none;
none;
none;
Ki = 2.7 uM
900.615 C29 H43 N8 O19 P3 CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2NP9 2.45 Å EC: 1.13.11.- CRYSTAL STRUCTURE OF A DIOXYGENASE IN THE CROTONASE SUPERFAM STREPTOMYCES TOYOCAENSIS PROTEIN INHIBITOR COMPLEX OXIDOREDUCTASE
Ref.: STRUCTURAL BASIS FOR COFACTOR-INDEPENDENT DIOXYGENA VANCOMYCIN BIOSYNTHESIS. NATURE V. 447 342 2007
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2NP9 Ki = 2.7 uM YE1 C29 H43 N8 O19 P3 CC(C)(CO[P....
2 5KAG - YE1 C29 H43 N8 O19 P3 CC(C)(CO[P....
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 2NP9 Ki = 2.7 uM YE1 C29 H43 N8 O19 P3 CC(C)(CO[P....
2 5KAG - YE1 C29 H43 N8 O19 P3 CC(C)(CO[P....
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 2NP9 Ki = 2.7 uM YE1 C29 H43 N8 O19 P3 CC(C)(CO[P....
2 5KAG - YE1 C29 H43 N8 O19 P3 CC(C)(CO[P....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: YE1; Similar ligands found: 159
No: Ligand ECFP6 Tc MDL keys Tc
1 YE1 1 1
2 SCO 0.8125 0.965517
3 COA 0.809524 0.965517
4 0T1 0.809524 0.965517
5 DCA 0.808 0.943182
6 30N 0.804688 0.884211
7 CMX 0.79845 0.965517
8 ETB 0.793651 0.910112
9 CAO 0.790698 0.933333
10 AMX 0.790698 0.976744
11 COS 0.790698 0.94382
12 KGP 0.787879 0.857143
13 YZS 0.787879 0.857143
14 FCX 0.778626 0.933333
15 ACO 0.778626 0.933333
16 FAM 0.778626 0.94382
17 BCA 0.773723 0.977273
18 HAX 0.772727 0.94382
19 KGJ 0.77037 0.884211
20 FYN 0.766917 0.965517
21 3KK 0.766917 0.94382
22 MCD 0.761194 0.94382
23 OXK 0.761194 0.94382
24 COK 0.761194 0.94382
25 CA6 0.761194 0.857143
26 SOP 0.761194 0.94382
27 4CA 0.76087 0.977273
28 CMC 0.755556 0.94382
29 CO6 0.755556 0.94382
30 1VU 0.755556 0.933333
31 NMX 0.755556 0.893617
32 BYC 0.753623 0.965909
33 SO5 0.751825 0.848485
34 LCV 0.751825 0.848485
35 2MC 0.75 0.903226
36 CAJ 0.75 0.94382
37 SCD 0.75 0.965517
38 FAQ 0.748201 0.965909
39 MLC 0.744526 0.94382
40 BCO 0.744526 0.94382
41 1HE 0.744526 0.923077
42 IVC 0.744526 0.954545
43 A1S 0.744526 0.94382
44 3HC 0.744526 0.954545
45 KGA 0.741007 0.875
46 COW 0.741007 0.955056
47 3CP 0.741007 0.94382
48 COO 0.73913 0.94382
49 MCA 0.73913 0.933333
50 CAA 0.73913 0.954545
51 YXS 0.733813 0.857143
52 SCA 0.733813 0.94382
53 2CP 0.733813 0.933333
54 MC4 0.733813 0.893617
55 YXR 0.733813 0.857143
56 S0N 0.732394 0.965909
57 2NE 0.732394 0.966292
58 KFV 0.728571 0.865979
59 HGG 0.728571 0.94382
60 1GZ 0.728571 0.933333
61 CA8 0.728571 0.876289
62 IRC 0.728571 0.954545
63 COF 0.728571 0.923077
64 2KQ 0.728571 0.923077
65 4CO 0.727273 0.977273
66 GRA 0.71831 0.94382
67 HXC 0.71831 0.923077
68 WCA 0.717241 0.966292
69 0FQ 0.715278 0.965909
70 TGC 0.713287 0.933333
71 CIC 0.708333 0.94382
72 1CZ 0.708333 0.933333
73 CO8 0.708333 0.923077
74 HFQ 0.707483 0.966292
75 MYA 0.703448 0.923077
76 DCC 0.703448 0.923077
77 ST9 0.703448 0.923077
78 5F9 0.703448 0.923077
79 UCC 0.703448 0.923077
80 MFK 0.703448 0.923077
81 4KX 0.70068 0.934066
82 0ET 0.69863 0.923077
83 01A 0.69863 0.923913
84 CS8 0.693878 0.913043
85 1CV 0.693878 0.94382
86 J5H 0.691275 0.965909
87 HDC 0.689189 0.923077
88 NHM 0.689189 0.923077
89 UOQ 0.689189 0.923077
90 NHW 0.689189 0.923077
91 MRS 0.684564 0.923077
92 MRR 0.684564 0.923077
93 F8G 0.681818 0.904255
94 YNC 0.68 0.933333
95 DAK 0.68 0.934066
96 1HA 0.679739 0.966292
97 8Z2 0.675497 0.913043
98 NHQ 0.666667 0.954545
99 COD 0.656716 0.954023
100 01K 0.653846 0.94382
101 COT 0.649682 0.965909
102 93P 0.648148 0.955056
103 CA3 0.641509 0.965909
104 CCQ 0.64 0.903226
105 7L1 0.633803 0.933333
106 CA5 0.631902 0.923913
107 93M 0.628743 0.955056
108 UCA 0.618182 0.944444
109 CO7 0.610738 0.94382
110 COA FLC 0.601399 0.931818
111 N9V 0.597403 0.891304
112 OXT 0.590909 0.904255
113 4BN 0.575419 0.904255
114 5TW 0.575419 0.904255
115 JBT 0.559783 0.885417
116 BSJ 0.553073 0.934066
117 PAP 0.544715 0.802326
118 HMG 0.5375 0.911111
119 PLM COA 0.530864 0.891304
120 COA PLM 0.530864 0.891304
121 ASP ASP ASP ILE CMC NH2 0.508571 0.901099
122 PPS 0.496124 0.726316
123 A3P 0.495935 0.790698
124 RFC 0.482353 0.944444
125 SFC 0.482353 0.944444
126 0WD 0.48 0.8
127 191 0.463415 0.838384
128 ACE SER ASP ALY THR NH2 COA 0.453125 0.901099
129 PTJ 0.439716 0.862069
130 3AM 0.435484 0.77907
131 PUA 0.427673 0.831461
132 A22 0.427536 0.825581
133 9BG 0.425806 0.8
134 A2D 0.421875 0.813953
135 PAJ 0.421429 0.873563
136 HQG 0.42029 0.804598
137 3OD 0.41958 0.816092
138 SAP 0.41791 0.777778
139 AGS 0.41791 0.777778
140 ATR 0.41791 0.790698
141 ATP 0.413534 0.813953
142 HEJ 0.413534 0.813953
143 ADP 0.412214 0.813953
144 AQP 0.410448 0.813953
145 5FA 0.410448 0.813953
146 A2R 0.410072 0.804598
147 8LE 0.408759 0.83908
148 NJP 0.407643 0.83908
149 NA7 0.405594 0.848837
150 OAD 0.405594 0.816092
151 BA3 0.40458 0.813953
152 AP5 0.401515 0.813953
153 B4P 0.401515 0.813953
154 ANP 0.40146 0.795455
155 YAP 0.401361 0.83908
156 48N 0.401316 0.8
157 2A5 0.4 0.837209
158 AR6 0.4 0.793103
159 APR 0.4 0.793103
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2NP9; Ligand: YE1; 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: 2np9.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2NP9; Ligand: YE1; 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: 2np9.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2NP9; Ligand: YE1; 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: 2np9.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2NP9; Ligand: YE1; 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: 2np9.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2NP9; Ligand: YE1; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 2np9.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2NP9; Ligand: YE1; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 2np9.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 2NP9; Ligand: YE1; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 2np9.bio2) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 2NP9; Ligand: YE1; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 2np9.bio2) has 33 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 2NP9; Ligand: YE1; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 2np9.bio2) has 31 residues
No: Leader PDB Ligand Sequence Similarity
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