Receptor
PDB id Resolution Class Description Source Keywords
3WHB 2.15 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF FADR FROM BACILLUS SUBTILIS, A TRANSCRI REGULATOR INVOLVED IN THE REGULATION OF FATTY ACID DEGRADAT BACILLUS SUBTILIS TRANSCRIPTIONAL REGULATOR FATTY ACID DEGRADATION TRANSCRIP
Ref.: STRUCTURAL CHARACTERIZATION OF A LIGAND-BOUND FORM BACILLUS SUBTILIS FADR INVOLVED IN THE REGULATION O ACID DEGRADATION. PROTEINS V. 82 1301 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DCC A:201;
Valid;
none;
submit data
949.837 C33 H58 N7 O17 P3 S CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3WHB 2.15 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF FADR FROM BACILLUS SUBTILIS, A TRANSCRI REGULATOR INVOLVED IN THE REGULATION OF FATTY ACID DEGRADAT BACILLUS SUBTILIS TRANSCRIPTIONAL REGULATOR FATTY ACID DEGRADATION TRANSCRIP
Ref.: STRUCTURAL CHARACTERIZATION OF A LIGAND-BOUND FORM BACILLUS SUBTILIS FADR INVOLVED IN THE REGULATION O ACID DEGRADATION. PROTEINS V. 82 1301 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 3WHB - DCC C33 H58 N7 O17 P3 S CCCCCCCCCC....
2 3WHC - ST9 C39 H70 N7 O17 P3 S CCCCCCCCCC....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 3WHB - DCC C33 H58 N7 O17 P3 S CCCCCCCCCC....
2 3WHC - ST9 C39 H70 N7 O17 P3 S CCCCCCCCCC....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 3WHB - DCC C33 H58 N7 O17 P3 S CCCCCCCCCC....
2 3WHC - ST9 C39 H70 N7 O17 P3 S CCCCCCCCCC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DCC; Similar ligands found: 160
No: Ligand ECFP6 Tc MDL keys Tc
1 5F9 1 1
2 MFK 1 1
3 MYA 1 1
4 ST9 1 1
5 DCC 1 1
6 UCC 1 1
7 CO8 0.992126 1
8 HXC 0.945736 1
9 BCO 0.877863 0.977528
10 YNC 0.876812 0.945055
11 HDC 0.862319 1
12 GRA 0.859259 0.955556
13 1HE 0.849624 0.956044
14 1VU 0.848485 0.988764
15 SCA 0.837037 0.955556
16 IVC 0.835821 0.966292
17 3HC 0.835821 0.966292
18 MRR 0.829787 1
19 MRS 0.829787 1
20 CS8 0.828571 0.988889
21 NHW 0.822695 0.977778
22 UOQ 0.822695 0.977778
23 NHM 0.822695 0.977778
24 MLC 0.822222 0.955556
25 0ET 0.821429 0.977778
26 ACO 0.818182 0.988764
27 8Z2 0.818182 0.988889
28 HGG 0.817518 0.955556
29 CAA 0.816176 0.966292
30 3KK 0.80597 0.977528
31 COS 0.80303 0.934066
32 CAO 0.80303 0.923913
33 OXK 0.8 0.955556
34 FAQ 0.798561 0.955556
35 CO6 0.794118 0.977528
36 0T1 0.793893 0.955056
37 2MC 0.788321 0.935484
38 TGC 0.787234 0.945055
39 FYN 0.779412 0.955056
40 DCA 0.778626 0.955056
41 MCA 0.776978 0.966667
42 COO 0.776978 0.955556
43 COK 0.773723 0.934066
44 SOP 0.773723 0.955556
45 YXR 0.771429 0.887755
46 MC4 0.771429 0.925532
47 YXS 0.771429 0.887755
48 PLM COA 0.770833 0.966667
49 DCR COA 0.770833 0.966667
50 X90 COA 0.770833 0.966667
51 EO3 COA 0.770833 0.966667
52 DKA COA 0.770833 0.966667
53 MYR COA 0.770833 0.966667
54 DAO COA 0.770833 0.966667
55 CMC 0.768116 0.934066
56 COA 0.766917 0.955056
57 BYC 0.765957 0.955556
58 1GZ 0.765957 0.945055
59 COW 0.765957 0.945055
60 IRC 0.765957 0.966292
61 KFV 0.765957 0.896907
62 30N 0.762963 0.876289
63 AMX 0.762963 0.94382
64 CAJ 0.76259 0.955556
65 BCA 0.760563 0.945055
66 CMX 0.757353 0.933333
67 A1S 0.757143 0.955556
68 2NE 0.756944 0.934783
69 3CP 0.753521 0.934066
70 COF 0.753521 0.913979
71 ETB 0.75188 0.922222
72 2CP 0.746479 0.945055
73 HAX 0.746377 0.913043
74 1CZ 0.744828 0.945055
75 SCO 0.744526 0.933333
76 NMX 0.742857 0.865979
77 2KQ 0.741259 0.977778
78 FCX 0.73913 0.903226
79 FAM 0.73913 0.913043
80 SCD 0.737589 0.933333
81 4CA 0.736111 0.923913
82 CA6 0.735714 0.887755
83 MCD 0.735714 0.955556
84 WCA 0.72973 0.934783
85 6NA COA 0.726027 0.966667
86 4KX 0.724832 0.924731
87 KGP 0.723404 0.887755
88 YZS 0.723404 0.887755
89 CCQ 0.721088 0.935484
90 CIC 0.721088 0.934066
91 4CO 0.716216 0.923913
92 0FQ 0.716216 0.934066
93 DAK 0.715232 0.924731
94 J5H 0.715232 0.955556
95 UCA 0.7125 0.977778
96 01A 0.711409 0.894737
97 HFQ 0.708609 0.913979
98 KGJ 0.708333 0.876289
99 1CV 0.706667 0.955556
100 CA8 0.705479 0.868687
101 KGA 0.705479 0.867347
102 LCV 0.703448 0.878788
103 YE1 0.703448 0.923077
104 SO5 0.703448 0.878788
105 1HA 0.703226 0.934783
106 NHQ 0.701299 0.944444
107 S0N 0.697987 0.913043
108 F8G 0.694268 0.93617
109 01K 0.687898 0.955556
110 7L1 0.683099 0.988764
111 CA3 0.675 0.934066
112 COT 0.672956 0.934066
113 BUA COA 0.668919 0.944444
114 CA5 0.664634 0.894737
115 CO7 0.657718 0.955556
116 93P 0.650602 0.923913
117 RMW 0.644578 0.934783
118 93M 0.641176 0.923913
119 N9V 0.632258 0.923913
120 COD 0.624114 0.94382
121 4BN 0.605556 0.93617
122 5TW 0.605556 0.93617
123 HMG 0.601266 0.923077
124 JBT 0.597826 0.916667
125 OXT 0.585635 0.93617
126 COA FLC 0.573333 0.922222
127 BSJ 0.548913 0.904255
128 ASP ASP ASP ILE NH2 CMC 0.531073 0.913043
129 PAP 0.515385 0.775281
130 SFC 0.49711 0.956044
131 RFC 0.49711 0.956044
132 ACE SER ASP ALY THR NH2 COA 0.481865 0.913043
133 PPS 0.481481 0.721649
134 MET VAL ASN ALA CMC 0.479167 0.913043
135 A3P 0.469231 0.764045
136 1ZZ 0.468531 0.866667
137 0WD 0.467949 0.755319
138 OMR 0.45098 0.877778
139 ACE MET LEU GLY PRO NH2 COA 0.44878 0.913043
140 S2N 0.443662 0.688889
141 5AD NJS 0.443243 0.894737
142 PTJ 0.428571 0.833333
143 PUA 0.426829 0.784946
144 MYR AMP 0.425676 0.846154
145 3AM 0.423077 0.752809
146 MDE 0.419689 0.978022
147 A22 0.416667 0.777778
148 9BG 0.416149 0.755319
149 NA7 0.414966 0.820225
150 5SV 0.413793 0.853933
151 YLB 0.411392 0.888889
152 PAJ 0.410959 0.844444
153 UBG 0.40884 0.808511
154 ATR 0.407143 0.764045
155 WAQ 0.402685 0.822222
156 YLP 0.401274 0.888889
157 A2R 0.4 0.777778
158 A2D 0.4 0.766667
159 HQG 0.4 0.777778
160 3OD 0.4 0.788889
Similar Ligands (3D)
Ligand no: 1; Ligand: DCC; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3WHB; Ligand: DCC; 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: 3whb.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
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