Receptor
PDB id Resolution Class Description Source Keywords
3O3N 2.3 Å NON-ENZYME: OTHER (R)-2-HYDROXYISOCAPROYL-COA DEHYDRATASE IN COMPLEX WITH ITS (R)-2-HYDROXYISOCAPROYL-COA CLOSTRIDIUM DIFFICILE ATYPICAL DEHYDRATASE LYASE
Ref.: STRUCTURAL BASIS FOR REDUCTIVE RADICAL FORMATION AN ELECTRON RECYCLING IN (R)-2-HYDROXYISOCAPROYL-COA DEHYDRATASE. J.AM.CHEM.SOC. V. 133 4342 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
H2S B:387;
D:387;
 Invalid;
Invalid;
 none;
none;
 submit data
34.081 H2 S S
IRC A:410;
C:410;
 Valid;
Valid;
 none;
none;
 submit data
881.677 C27 H46 N7 O18 P3 S CC(C)...
SF4 A:409;
B:386;
C:409;
D:386;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
351.64 Fe4 S4 [S]12...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3O3O 2 Å NON-ENZYME: OTHER (R)-2-HYDROXYISOCAPROYL-COA DEHYDRATASE IN COMPLEX WITH (R)- HYDROXYISOCAPROATE CLOSTRIDIUM DIFFICILE ATYPICAL DEHYDRATASE LYASE
Ref.: STRUCTURAL BASIS FOR REDUCTIVE RADICAL FORMATION AN ELECTRON RECYCLING IN (R)-2-HYDROXYISOCAPROYL-COA DEHYDRATASE. J.AM.CHEM.SOC. V. 133 4342 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 3O3N - IRC C27 H46 N7 O18 P3 S CC(C)C[C@H....
2 3O3O - 2RH C6 H12 O3 CC(C)C[C@H....
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 3O3N - IRC C27 H46 N7 O18 P3 S CC(C)C[C@H....
2 3O3O - 2RH C6 H12 O3 CC(C)C[C@H....
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 3O3N - IRC C27 H46 N7 O18 P3 S CC(C)C[C@H....
2 3O3O - 2RH C6 H12 O3 CC(C)C[C@H....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: IRC; Similar ligands found: 160
No: Ligand ECFP6 Tc MDL keys Tc
1 IRC 1 1
2 MCA 0.890625 0.977273
3 CO6 0.88189 0.988506
4 YXS 0.854962 0.895833
5 YXR 0.854962 0.895833
6 ACO 0.850394 0.977273
7 IVC 0.839695 1
8 3KK 0.837209 0.988506
9 COS 0.834646 0.965909
10 CAO 0.834646 0.955056
11 OXK 0.830769 0.988506
12 3HC 0.825758 1
13 1VU 0.824427 0.977273
14 2MC 0.818182 0.945055
15 1HE 0.81203 0.966292
16 BCO 0.81203 0.988506
17 A1S 0.81203 0.965909
18 MLC 0.81203 0.988506
19 FYN 0.80916 0.988372
20 1GZ 0.807407 0.977273
21 CAA 0.80597 1
22 COO 0.80597 0.988506
23 SOP 0.80303 0.965909
24 COK 0.80303 0.965909
25 MC4 0.8 0.934783
26 SCA 0.8 0.988506
27 CMC 0.796992 0.965909
28 0T1 0.796875 0.965517
29 COA 0.796875 0.988372
30 DCA 0.795276 0.943182
31 MRR 0.794326 0.966292
32 MRS 0.794326 0.966292
33 KFV 0.794118 0.905263
34 COW 0.794118 0.977273
35 BYC 0.794118 0.988506
36 HGG 0.794118 0.988506
37 30N 0.792308 0.904255
38 FAQ 0.788321 0.988506
39 BCA 0.788321 0.977273
40 2CP 0.786765 0.955056
41 HXC 0.782609 0.966292
42 GRA 0.782609 0.988506
43 ETB 0.78125 0.910112
44 AMX 0.778626 0.976744
45 TGC 0.776978 0.977273
46 CMX 0.772727 0.965517
47 SCO 0.772727 0.965517
48 1CZ 0.771429 0.977273
49 CO8 0.771429 0.966292
50 2NE 0.771429 0.966292
51 COF 0.768116 0.944444
52 2KQ 0.768116 0.966292
53 3CP 0.768116 0.965909
54 FAM 0.766917 0.94382
55 FCX 0.766917 0.933333
56 DCC 0.765957 0.966292
57 UCC 0.765957 0.966292
58 ST9 0.765957 0.966292
59 MFK 0.765957 0.966292
60 MYA 0.765957 0.966292
61 5F9 0.765957 0.966292
62 MCD 0.762963 0.94382
63 KGP 0.762963 0.895833
64 YZS 0.762963 0.895833
65 4CA 0.76259 0.955056
66 HAX 0.761194 0.94382
67 WCA 0.755245 0.966292
68 CS8 0.755245 0.955556
69 LCV 0.753623 0.886598
70 SO5 0.753623 0.886598
71 0FQ 0.753521 0.965909
72 4CO 0.753521 0.955056
73 SCD 0.751825 0.965517
74 YNC 0.751724 0.977273
75 4KX 0.75 0.955556
76 HDC 0.75 0.966292
77 CA6 0.75 0.876289
78 01A 0.748252 0.923913
79 CIC 0.746479 0.965909
80 NMX 0.744526 0.893617
81 J5H 0.739726 0.988506
82 DAK 0.739726 0.955556
83 CAJ 0.73913 0.94382
84 0ET 0.736111 0.944444
85 8Z2 0.734694 0.955556
86 KGJ 0.733813 0.884211
87 HFQ 0.732877 0.944444
88 1CV 0.731034 0.988506
89 YE1 0.728571 0.954545
90 F8G 0.728477 0.924731
91 NHM 0.726027 0.944444
92 NHW 0.726027 0.944444
93 UOQ 0.726027 0.944444
94 CA8 0.71831 0.895833
95 KGA 0.71831 0.875
96 1HA 0.715232 0.966292
97 NHQ 0.701987 0.977012
98 CCQ 0.69863 0.945055
99 S0N 0.69863 0.94382
100 7L1 0.695652 0.977273
101 01K 0.688312 0.965909
102 COT 0.683871 0.965909
103 UCA 0.68125 0.966292
104 CA3 0.675159 0.965909
105 CO7 0.668966 0.988506
106 N9V 0.66443 0.933333
107 CA5 0.654321 0.923913
108 RMW 0.654321 0.966292
109 4BN 0.651163 0.924731
110 5TW 0.651163 0.924731
111 93P 0.650307 0.955056
112 COD 0.647059 0.976744
113 93M 0.630952 0.955056
114 JBT 0.614525 0.905263
115 BUA COA 0.613333 0.954545
116 OXT 0.611429 0.924731
117 6NA COA 0.593548 0.933333
118 COA FLC 0.593103 0.954023
119 HMG 0.589744 0.954545
120 DAO COA 0.582278 0.933333
121 MYR COA 0.582278 0.933333
122 X90 COA 0.582278 0.933333
123 PLM COA 0.582278 0.933333
124 DCR COA 0.582278 0.933333
125 DKA COA 0.582278 0.933333
126 EO3 COA 0.582278 0.933333
127 BSJ 0.573034 0.934066
128 RFC 0.558282 0.966292
129 SFC 0.558282 0.966292
130 ASP ASP ASP ILE NH2 CMC 0.537572 0.922222
131 PAP 0.536 0.802326
132 PPS 0.5 0.744681
133 0WD 0.493333 0.78022
134 MET VAL ASN ALA CMC 0.491979 0.922222
135 A3P 0.488 0.790698
136 ACE SER ASP ALY THR NH2 COA 0.486772 0.922222
137 ACE MET LEU GLY PRO NH2 COA 0.474747 0.922222
138 5AD NJS 0.455556 0.923913
139 PTJ 0.433566 0.862069
140 PUA 0.43125 0.811111
141 3AM 0.428571 0.77907
142 HQG 0.42446 0.804598
143 48N 0.423841 0.8
144 A22 0.421429 0.804598
145 UBG 0.420455 0.835165
146 9BG 0.420382 0.78022
147 PAJ 0.415493 0.873563
148 A2D 0.415385 0.793103
149 3OD 0.413793 0.816092
150 ATR 0.411765 0.790698
151 AGS 0.411765 0.818182
152 QA7 0.411348 0.83908
153 ADP 0.406015 0.813953
154 ADQ 0.405594 0.795455
155 A2R 0.404255 0.804598
156 8LE 0.402878 0.83908
157 8LQ 0.401408 0.827586
158 M33 0.4 0.804598
159 OAD 0.4 0.816092
160 NA7 0.4 0.848837
Similar Ligands (3D)
Ligand no: 1; Ligand: IRC; 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 : 3O3O; Ligand: 2RH; 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: 3o3o.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
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