Receptor
PDB id Resolution Class Description Source Keywords
3WHC 2.2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF A TRANSCRIPTIONAL REGULATOR FADR FROM B SUBTILIS IN COMPLEX WITH STEAROYL-COA 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
ST9 F:201;
C:201;
B:201;
D:201;
E:201;
A:201;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
1034 C39 H70 N7 O17 P3 S CCCCC...
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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 1256 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 1068 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 922 families.
1 3WHB - DCC C33 H58 N7 O17 P3 S CCCCCCCCCC....
2 3WHC - ST9 C39 H70 N7 O17 P3 S CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ST9; Similar ligands found: 133
No: Ligand ECFP6 Tc MDL keys Tc
1 DCC 1 1
2 ST9 1 1
3 5F9 1 1
4 MFK 1 1
5 UCC 1 1
6 MYA 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 MRS 0.829787 1
19 MRR 0.829787 1
20 CS8 0.828571 0.988889
21 UOQ 0.822695 0.977778
22 NHM 0.822695 0.977778
23 NHW 0.822695 0.977778
24 MLC 0.822222 0.955556
25 0ET 0.821429 0.977778
26 8Z2 0.818182 0.988889
27 ACO 0.818182 0.988764
28 HGG 0.817518 0.955556
29 CAA 0.816176 0.966292
30 3KK 0.80597 0.977528
31 CAO 0.80303 0.923913
32 COS 0.80303 0.934066
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 SOP 0.773723 0.955556
44 COK 0.773723 0.934066
45 MC4 0.771429 0.925532
46 COA MYR 0.770833 0.966667
47 PLM COA 0.770833 0.966667
48 COA PLM 0.770833 0.966667
49 CMC 0.768116 0.934066
50 COA 0.766917 0.955056
51 COW 0.765957 0.945055
52 IRC 0.765957 0.966292
53 1GZ 0.765957 0.945055
54 BYC 0.765957 0.955556
55 30N 0.762963 0.876289
56 AMX 0.762963 0.94382
57 CAJ 0.76259 0.955556
58 BCA 0.760563 0.945055
59 CMX 0.757353 0.933333
60 A1S 0.757143 0.955556
61 2NE 0.756944 0.934783
62 COF 0.753521 0.913979
63 3CP 0.753521 0.934066
64 ETB 0.75188 0.922222
65 2CP 0.746479 0.945055
66 HAX 0.746377 0.913043
67 1CZ 0.744828 0.945055
68 SCO 0.744526 0.933333
69 NMX 0.742857 0.865979
70 2KQ 0.741259 0.977778
71 FAM 0.73913 0.913043
72 FCX 0.73913 0.903226
73 SCD 0.737589 0.933333
74 4CA 0.736111 0.923913
75 MCD 0.735714 0.955556
76 CA6 0.735714 0.887755
77 WCA 0.72973 0.934783
78 4KX 0.724832 0.924731
79 CCQ 0.721088 0.935484
80 CIC 0.721088 0.934066
81 0FQ 0.716216 0.934066
82 4CO 0.716216 0.923913
83 DAK 0.715232 0.924731
84 UCA 0.7125 0.977778
85 01A 0.711409 0.894737
86 HFQ 0.708609 0.913979
87 1CV 0.706667 0.955556
88 CA8 0.705479 0.868687
89 YE1 0.703448 0.923077
90 1HA 0.703226 0.934783
91 NHQ 0.701299 0.944444
92 S0N 0.697987 0.913043
93 01K 0.687898 0.955556
94 CA3 0.675 0.934066
95 COT 0.672956 0.934066
96 CA5 0.664634 0.894737
97 CO7 0.657718 0.955556
98 93P 0.650602 0.923913
99 93M 0.641176 0.923913
100 COD 0.624114 0.94382
101 5TW 0.605556 0.93617
102 4BN 0.605556 0.93617
103 HMG 0.601266 0.923077
104 JBT 0.597826 0.916667
105 OXT 0.585635 0.93617
106 BSJ 0.548913 0.904255
107 191 0.524691 0.887755
108 PAP 0.515385 0.775281
109 RFC 0.49711 0.956044
110 SFC 0.49711 0.956044
111 ACE SER ASP ALY THR NH2 COA 0.484694 0.913043
112 PPS 0.481481 0.721649
113 A3P 0.469231 0.764045
114 1ZZ 0.468531 0.866667
115 0WD 0.467949 0.755319
116 OMR 0.45098 0.877778
117 S2N 0.443662 0.688889
118 PTJ 0.428571 0.833333
119 PUA 0.426829 0.784946
120 MYR AMP 0.425676 0.846154
121 3AM 0.423077 0.752809
122 MDE 0.419689 0.978022
123 A22 0.416667 0.777778
124 NA7 0.414966 0.820225
125 5SV 0.413793 0.853933
126 YLB 0.411392 0.888889
127 PAJ 0.410959 0.844444
128 ATR 0.407143 0.764045
129 WAQ 0.402685 0.822222
130 YLP 0.401274 0.888889
131 A2D 0.4 0.766667
132 3OD 0.4 0.788889
133 A2R 0.4 0.777778
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3WHB; Ligand: DCC; Similar sites found: 31
This union binding pocket(no: 1) in the query (biounit: 3whb.bio1) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4F4S EFO 0.01271 0.4353 None
2 3UUA 0CZ 0.02018 0.4162 None
3 1M2Z BOG 0.04293 0.41618 None
4 5DXE EST 0.0185 0.41078 None
5 4TUZ 36J 0.02825 0.40507 None
6 4WG0 CHD 0.041 0.40359 None
7 4OAS 2SW 0.01707 0.40278 None
8 3B9Z CO2 0.01673 0.42477 2.57732
9 1TV5 N8E 0.04203 0.40706 2.57732
10 4ZOM 4Q3 0.0133 0.40003 2.57732
11 4WGF HX2 0.01938 0.43469 3.09278
12 3KYQ DPV 0.02781 0.41687 3.60825
13 5OCA 9QZ 0.001367 0.49721 4.7619
14 1XMU ROF 0.02197 0.4071 5.15464
15 1YRO UDP 0.04262 0.40148 5.15464
16 3TDC 0EU 0.01872 0.43566 6.18557
17 4RF7 ARG 0.03245 0.41557 6.70103
18 3RY9 1CA 0.01811 0.40465 6.70103
19 5UC9 MYR 0.02105 0.40802 7.2165
20 4DS8 A8S 0.02225 0.40684 7.73196
21 2NPA MMB 0.01314 0.40208 8.76289
22 2YOO K2B 0.006081 0.42345 10.3093
23 2Y69 CHD 0.03879 0.41317 10.4651
24 4UCC ZKW 0.01382 0.44187 12.8866
25 3OKI OKI 0.01481 0.40264 13.9175
26 1JGS SAL 0.001311 0.50378 16.6667
27 3W54 RNB 0.005906 0.42755 17.5258
28 4B1V LAB 0.03491 0.40386 18.0412
29 5TWO 7MV 0.01596 0.40117 20.1031
30 3PMA SCR 0.009907 0.43701 22.6804
31 5K7H IVC 0.0005426 0.46324 32.9897
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