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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 1443 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 1205 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 1039 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: DCC; Similar ligands found: 135
No: Ligand ECFP6 Tc MDL keys Tc
1 UCC 1 1
2 MFK 1 1
3 5F9 1 1
4 ST9 1 1
5 DCC 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 NHM 0.822695 0.977778
22 NHW 0.822695 0.977778
23 UOQ 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 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 COK 0.773723 0.934066
44 SOP 0.773723 0.955556
45 MC4 0.771429 0.925532
46 COA PLM 0.770833 0.966667
47 PLM COA 0.770833 0.966667
48 CMC 0.768116 0.934066
49 COA 0.766917 0.955056
50 BYC 0.765957 0.955556
51 IRC 0.765957 0.966292
52 COW 0.765957 0.945055
53 1GZ 0.765957 0.945055
54 AMX 0.762963 0.94382
55 30N 0.762963 0.876289
56 CAJ 0.76259 0.955556
57 BCA 0.760563 0.945055
58 CMX 0.757353 0.933333
59 A1S 0.757143 0.955556
60 2NE 0.756944 0.934783
61 3CP 0.753521 0.934066
62 COF 0.753521 0.913979
63 ETB 0.75188 0.922222
64 2CP 0.746479 0.945055
65 HAX 0.746377 0.913043
66 1CZ 0.744828 0.945055
67 SCO 0.744526 0.933333
68 NMX 0.742857 0.865979
69 2KQ 0.741259 0.977778
70 FAM 0.73913 0.913043
71 FCX 0.73913 0.903226
72 SCD 0.737589 0.933333
73 4CA 0.736111 0.923913
74 MCD 0.735714 0.955556
75 CA6 0.735714 0.887755
76 WCA 0.72973 0.934783
77 4KX 0.724832 0.924731
78 CCQ 0.721088 0.935484
79 CIC 0.721088 0.934066
80 0FQ 0.716216 0.934066
81 4CO 0.716216 0.923913
82 DAK 0.715232 0.924731
83 UCA 0.7125 0.977778
84 01A 0.711409 0.894737
85 HFQ 0.708609 0.913979
86 1CV 0.706667 0.955556
87 CA8 0.705479 0.868687
88 YE1 0.703448 0.923077
89 1HA 0.703226 0.934783
90 NHQ 0.701299 0.944444
91 S0N 0.697987 0.913043
92 F8G 0.694268 0.93617
93 01K 0.687898 0.955556
94 7L1 0.683099 0.988764
95 CA3 0.675 0.934066
96 COT 0.672956 0.934066
97 CA5 0.664634 0.894737
98 CO7 0.657718 0.955556
99 93P 0.650602 0.923913
100 93M 0.641176 0.923913
101 COD 0.624114 0.94382
102 5TW 0.605556 0.93617
103 4BN 0.605556 0.93617
104 HMG 0.601266 0.923077
105 JBT 0.597826 0.916667
106 OXT 0.585635 0.93617
107 BSJ 0.548913 0.904255
108 ASP ASP ASP ILE CMC NH2 0.531073 0.913043
109 191 0.524691 0.887755
110 PAP 0.515385 0.775281
111 SFC 0.49711 0.956044
112 RFC 0.49711 0.956044
113 ACE SER ASP ALY THR NH2 COA 0.481865 0.913043
114 PPS 0.481481 0.721649
115 A3P 0.469231 0.764045
116 1ZZ 0.468531 0.866667
117 0WD 0.467949 0.755319
118 OMR 0.45098 0.877778
119 S2N 0.443662 0.688889
120 PTJ 0.428571 0.833333
121 PUA 0.426829 0.784946
122 MYR AMP 0.425676 0.846154
123 3AM 0.423077 0.752809
124 MDE 0.419689 0.978022
125 A22 0.416667 0.777778
126 NA7 0.414966 0.820225
127 5SV 0.413793 0.853933
128 YLB 0.411392 0.888889
129 PAJ 0.410959 0.844444
130 ATR 0.407143 0.764045
131 WAQ 0.402685 0.822222
132 YLP 0.401274 0.888889
133 A2D 0.4 0.766667
134 A2R 0.4 0.777778
135 3OD 0.4 0.788889
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: 149
This union binding pocket(no: 1) in the query (biounit: 3whb.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 1UO5 PIH None
2 4LSJ LSJ None
3 4F4S EFO None
4 1ZEI CRS None
5 4TV1 36M None
6 4WG0 CHD None
7 2QA8 GEN None
8 5HYR EST None
9 3UUA 0CZ None
10 1M2Z BOG None
11 2QZO KN1 None
12 4OAS 2SW None
13 5WGQ EST None
14 4ZGM 32M None
15 4MGB XDH None
16 5DXE EST None
17 1OFZ FUL None
18 1OFZ FUC None
19 3UUD EST None
20 5WGD EST None
21 4TUZ 36J None
22 4MGD 27N None
23 1NHZ 486 None
24 4IRX INS None
25 5W7B MYR 1.54639
26 4E1M TQ2 2.40964
27 4I90 CHT 2.57732
28 3B9Z CO2 2.57732
29 1TV5 N8E 2.57732
30 3ZGJ RMN 2.57732
31 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 3.09278
32 4WGF HX2 3.09278
33 6BVM EBV 3.09278
34 4URX FK1 3.09278
35 6D5H FV7 3.09278
36 1YVZ JPC 3.09278
37 6D5J FV4 3.09278
38 2GBB CIT 3.20513
39 3KYQ DPV 3.60825
40 1OS7 AKG 3.60825
41 4O08 PO6 3.60825
42 3BPX SAL 4.05405
43 5CX6 CDP 4.12371
44 5TV6 PML 4.12371
45 1T0S BML 4.12371
46 3ROE THM 4.12371
47 4EKQ NPO 4.27807
48 1MID LAP 4.3956
49 6CB2 OLC 4.63918
50 2GWH PCI 4.63918
51 5LX9 OLB 4.63918
52 5OCA 9QZ 4.7619
53 1ZPD CIT 5.15464
54 1ZED PNP 5.15464
55 1XMY ROL 5.15464
56 2FDW D3G 5.15464
57 4URN NOV 5.15464
58 2UW1 GVM 5.15464
59 3G58 988 5.15464
60 3WXL ADP 5.15464
61 1XMU ROF 5.15464
62 2Q4G CIT 5.15464
63 1YRO UDP 5.15464
64 4O4Z N2O 5.19481
65 3KP6 SAL 5.29801
66 1HBK COA 5.61798
67 1HBK MYR 5.61798
68 5NG7 SER 5.6701
69 4TVD BGC 5.6701
70 5OLK DTP 5.6701
71 3TDC 0EU 6.18557
72 3OLL EST 6.18557
73 1YYE 196 6.18557
74 1U3R 338 6.18557
75 6F8A HIS 6.18557
76 4J26 EST 6.18557
77 2BCG GER 6.70103
78 4RF7 ARG 6.70103
79 1ZGA HMK 6.70103
80 3RY9 1CA 6.70103
81 1LTT GAL BGC 6.79612
82 4V1F BQ1 6.97674
83 4LWU 20U 7.05882
84 1R6N 434 7.109
85 6CGN DA 7.2165
86 5IM3 DTP 7.2165
87 2BHW NEX 7.2165
88 1E4I NFG 7.2165
89 6CS8 F9Y 7.2165
90 5M37 9SZ 7.2165
91 2BHW XAT 7.2165
92 5AZC PGT 7.2165
93 5UC9 MYR 7.2165
94 3RLF MAL 7.2165
95 3E70 GDP 7.31707
96 3KDJ A8S 7.42574
97 2QQC AG2 7.54717
98 5LWY OLB 7.56302
99 1MT1 AG2 7.69231
100 3KPE TM3 7.69231
101 1N13 AG2 7.69231
102 4Q0A 4OA 7.73196
103 4DS8 A8S 7.73196
104 2BP1 FLC 8.24742
105 3SP6 IL2 8.76289
106 3ET1 ET1 8.76289
107 3F8C HT1 9.52381
108 2HZL PYR 9.79381
109 5V3Y 5V8 9.79381
110 1DTL BEP 9.93789
111 3RMK BML 10.3093
112 2YOO K2B 10.3093
113 5TDU PCR 10.3093
114 2Y69 CHD 10.4651
115 2GJ5 VD3 10.4938
116 2YFB SIN 10.8247
117 3HP9 CF1 10.8247
118 6H8S FSZ 11.3402
119 3NB0 G6P 11.3402
120 3FAL REA 11.3402
121 6A5Y 9CR 11.3402
122 3X01 AMP 11.7048
123 1J78 OLA 11.8557
124 2OZ5 7XY 12.8866
125 4UCC ZKW 12.8866
126 1N6B DMZ 12.8866
127 1XZ3 ICF 13.2184
128 4IA6 EIC 13.4021
129 5XVH TLA 13.4021
130 5ICK FEZ 13.9175
131 3OKI OKI 13.9175
132 5Z84 CHD 15.2542
133 5ZCO CHD 15.2542
134 5ZCO PEK 15.2542
135 5W97 CHD 15.2542
136 5ZCO PGV 15.2542
137 5Z84 PGV 15.2542
138 1NU4 MLA 16.4948
139 1JGS SAL 16.6667
140 3W54 RNB 17.5258
141 4B1V LAB 18.0412
142 3N7S 3N7 19.1304
143 6AD9 KK4 20.1031
144 5TWO 7MV 20.1031
145 3PMA SCR 22.6804
146 5X3R 7Y3 26.2887
147 4OGQ 7PH 32.4324
148 5K7H IVC 32.9897
149 1LNX URI 34.5679
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