Receptor
PDB id Resolution Class Description Source Keywords
4I4Z 2 Å EC: 4.1.3.36 SYNECHOCYSTIS SP. PCC 6803 1,4-DIHYDROXY-2-NAPHTHOYL-COENZYM SYNTHASE (MENB) IN COMPLEX WITH SALICYLYL-COA SYNECHOCYSTIS SP. CROTONASE 14-DIHYDROXY-2-NAPHTHOYL COENZYME A SYNTHASE LY
Ref.: STRUCTURAL BASIS OF THE INDUCED-FIT MECHANISM OF 1,4-DIHYDROXY-2-NAPHTHOYL COENZYME A SYNTHASE FROM CROTONASE FOLD SUPERFAMILY PLOS ONE V. 8 63095 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
2NE G:301;
C:301;
H:301;
B:301;
D:301;
A:301;
I:301;
F:301;
E:301;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
887.64 C28 H40 N7 O18 P3 S CC(C)...
BCT F:302;
D:302;
I:302;
G:302;
A:302;
C:302;
H:302;
E:302;
B:302;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
61.017 C H O3 C(=O)...
MLI I:303;
C:303;
Invalid;
Invalid;
none;
none;
submit data
102.046 C3 H2 O4 C(C(=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4I4Z 2 Å EC: 4.1.3.36 SYNECHOCYSTIS SP. PCC 6803 1,4-DIHYDROXY-2-NAPHTHOYL-COENZYM SYNTHASE (MENB) IN COMPLEX WITH SALICYLYL-COA SYNECHOCYSTIS SP. CROTONASE 14-DIHYDROXY-2-NAPHTHOYL COENZYME A SYNTHASE LY
Ref.: STRUCTURAL BASIS OF THE INDUCED-FIT MECHANISM OF 1,4-DIHYDROXY-2-NAPHTHOYL COENZYME A SYNTHASE FROM CROTONASE FOLD SUPERFAMILY PLOS ONE V. 8 63095 2013
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4I52 - 1HA C32 H42 N7 O18 P3 S CC(C)(COP(....
2 4I4Z - 2NE C28 H40 N7 O18 P3 S CC(C)(COP(....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4I52 - 1HA C32 H42 N7 O18 P3 S CC(C)(COP(....
2 4I4Z - 2NE C28 H40 N7 O18 P3 S CC(C)(COP(....
3 4I42 - 1HA C32 H42 N7 O18 P3 S CC(C)(COP(....
4 3T88 - S0N C32 H45 N8 O20 P3 CC(C)(CO[P....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4QII - 2NE C28 H40 N7 O18 P3 S CC(C)(COP(....
2 1RJN - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
3 4QIJ Kd = 2.9 uM 1HA C32 H42 N7 O18 P3 S CC(C)(COP(....
4 3T8A - S0N C32 H45 N8 O20 P3 CC(C)(CO[P....
5 1Q51 - CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
6 4I52 - 1HA C32 H42 N7 O18 P3 S CC(C)(COP(....
7 4I4Z - 2NE C28 H40 N7 O18 P3 S CC(C)(COP(....
8 4I42 - 1HA C32 H42 N7 O18 P3 S CC(C)(COP(....
9 3T88 - S0N C32 H45 N8 O20 P3 CC(C)(CO[P....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 2NE; Similar ligands found: 127
No: Ligand ECFP6 Tc MDL keys Tc
1 2NE 1 1
2 COW 0.878788 0.988764
3 BYC 0.837037 0.977528
4 ACO 0.824427 0.945055
5 CAO 0.823077 0.923913
6 BCA 0.817518 0.988764
7 3KK 0.81203 0.955556
8 COS 0.80916 0.934066
9 SOP 0.80597 0.934066
10 OXK 0.80597 0.955556
11 1VU 0.8 0.945055
12 CO6 0.8 0.955556
13 MCA 0.79562 0.945055
14 2MC 0.794118 0.914894
15 FAQ 0.791367 0.977528
16 MC4 0.789855 0.905263
17 MLC 0.788321 0.955556
18 BCO 0.788321 0.955556
19 3HC 0.788321 0.966292
20 IVC 0.788321 0.966292
21 1HE 0.788321 0.934783
22 CMC 0.786765 0.934066
23 FYN 0.785185 0.955056
24 DCA 0.784615 0.912088
25 HGG 0.784173 0.955556
26 COO 0.782609 0.955556
27 CAA 0.782609 0.966292
28 COK 0.779412 0.934066
29 1HA 0.777027 1
30 SCA 0.776978 0.955556
31 HXC 0.77305 0.934783
32 COA 0.772727 0.955056
33 0T1 0.772727 0.933333
34 1GZ 0.771429 0.945055
35 IRC 0.771429 0.966292
36 30N 0.768657 0.876289
37 TGC 0.767606 0.945055
38 4KX 0.765517 0.945652
39 SCO 0.762963 0.933333
40 A1S 0.76259 0.934066
41 CO8 0.762238 0.934783
42 GRA 0.760563 0.955556
43 3CP 0.758865 0.934066
44 COF 0.758865 0.913979
45 ETB 0.757576 0.880435
46 0FQ 0.756944 0.955556
47 MYA 0.756944 0.934783
48 5F9 0.756944 0.934783
49 UCC 0.756944 0.934783
50 ST9 0.756944 0.934783
51 DCC 0.756944 0.934783
52 MFK 0.756944 0.934783
53 AMX 0.755556 0.94382
54 4CA 0.753521 0.966667
55 2CP 0.751773 0.923913
56 CMX 0.75 0.933333
57 1CZ 0.75 0.945055
58 S0N 0.75 0.955556
59 HFQ 0.748299 0.977778
60 WCA 0.746575 0.977778
61 2KQ 0.746479 0.934783
62 4CO 0.744828 0.966667
63 FCX 0.744526 0.903226
64 FAM 0.744526 0.913043
65 HDC 0.741497 0.934783
66 MCD 0.741007 0.913043
67 HAX 0.73913 0.913043
68 CS8 0.734694 0.924731
69 YE1 0.732394 0.966292
70 F8G 0.732026 0.915789
71 YNC 0.731544 0.945055
72 SCD 0.730496 0.933333
73 NHW 0.72973 0.913979
74 UOQ 0.72973 0.913979
75 NHM 0.72973 0.913979
76 CA6 0.728571 0.85
77 01A 0.727891 0.914894
78 CIC 0.726027 0.934066
79 MRR 0.724832 0.934783
80 MRS 0.724832 0.934783
81 NMX 0.723404 0.865979
82 1CV 0.722973 0.955556
83 CA8 0.722222 0.887755
84 DAK 0.72 0.945652
85 CAJ 0.71831 0.913043
86 0ET 0.716216 0.913979
87 8Z2 0.715232 0.924731
88 COT 0.698718 0.955556
89 NHQ 0.694805 0.944444
90 CCQ 0.691275 0.914894
91 01K 0.681529 0.934066
92 CA3 0.679245 0.955556
93 7L1 0.676056 0.945055
94 93P 0.654545 0.945055
95 UCA 0.654545 0.956044
96 CO7 0.651007 0.955556
97 CA5 0.648485 0.914894
98 93M 0.64497 0.945055
99 COD 0.628571 0.94382
100 4BN 0.608939 0.915789
101 5TW 0.608939 0.915789
102 JBT 0.601093 0.916667
103 OXT 0.597765 0.93617
104 COA PLM 0.57764 0.903226
105 PLM COA 0.57764 0.903226
106 HMG 0.575 0.923077
107 BSJ 0.551913 0.924731
108 ASP ASP ASP ILE CMC NH2 0.525424 0.892473
109 PAP 0.51938 0.775281
110 191 0.5 0.868687
111 SFC 0.491329 0.956044
112 RFC 0.491329 0.956044
113 PPS 0.485075 0.721649
114 ACE SER ASP ALY THR NH2 COA 0.476684 0.892473
115 A3P 0.472868 0.764045
116 0WD 0.461538 0.774194
117 B5V 0.444444 0.8
118 PTJ 0.421769 0.833333
119 3AM 0.415385 0.752809
120 PAJ 0.413793 0.844444
121 PUA 0.412121 0.804348
122 A22 0.409722 0.797753
123 A2D 0.402985 0.786517
124 3OD 0.402685 0.788889
125 AGS 0.4 0.791209
126 SAP 0.4 0.791209
127 ATR 0.4 0.764045
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4I4Z; Ligand: 2NE; 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: 4i4z.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4I4Z; Ligand: 2NE; 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: 4i4z.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4I4Z; Ligand: 2NE; 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: 4i4z.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4I4Z; Ligand: 2NE; 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: 4i4z.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4I4Z; Ligand: 2NE; 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: 4i4z.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4I4Z; Ligand: 2NE; 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: 4i4z.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4I4Z; Ligand: 2NE; 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: 4i4z.bio2) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4I4Z; Ligand: 2NE; 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: 4i4z.bio2) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 4I4Z; Ligand: 2NE; 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: 4i4z.bio2) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 4I4Z; Ligand: 2NE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 4i4z.bio2) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 4I4Z; Ligand: 2NE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 4i4z.bio2) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 4I4Z; Ligand: 2NE; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 4i4z.bio2) has 29 residues
No: Leader PDB Ligand Sequence Similarity
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