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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 1443 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 1205 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 1039 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
Ligand no: 1; Ligand: IRC; Similar ligands found: 133
No: Ligand ECFP6 Tc MDL keys Tc
1 IRC 1 1
2 MCA 0.890625 0.977273
3 CO6 0.88189 0.988506
4 ACO 0.850394 0.977273
5 IVC 0.839695 1
6 3KK 0.837209 0.988506
7 CAO 0.834646 0.955056
8 COS 0.834646 0.965909
9 OXK 0.830769 0.988506
10 3HC 0.825758 1
11 1VU 0.824427 0.977273
12 2MC 0.818182 0.945055
13 A1S 0.81203 0.965909
14 BCO 0.81203 0.988506
15 1HE 0.81203 0.966292
16 MLC 0.81203 0.988506
17 FYN 0.80916 0.988372
18 1GZ 0.807407 0.977273
19 CAA 0.80597 1
20 COO 0.80597 0.988506
21 SOP 0.80303 0.965909
22 COK 0.80303 0.965909
23 SCA 0.8 0.988506
24 MC4 0.8 0.934783
25 CMC 0.796992 0.965909
26 COA 0.796875 0.988372
27 0T1 0.796875 0.965517
28 DCA 0.795276 0.943182
29 MRS 0.794326 0.966292
30 MRR 0.794326 0.966292
31 COW 0.794118 0.977273
32 HGG 0.794118 0.988506
33 BYC 0.794118 0.988506
34 30N 0.792308 0.904255
35 BCA 0.788321 0.977273
36 FAQ 0.788321 0.988506
37 2CP 0.786765 0.955056
38 HXC 0.782609 0.966292
39 GRA 0.782609 0.988506
40 ETB 0.78125 0.910112
41 AMX 0.778626 0.976744
42 TGC 0.776978 0.977273
43 SCO 0.772727 0.965517
44 CMX 0.772727 0.965517
45 2NE 0.771429 0.966292
46 CO8 0.771429 0.966292
47 1CZ 0.771429 0.977273
48 COF 0.768116 0.944444
49 2KQ 0.768116 0.966292
50 3CP 0.768116 0.965909
51 FCX 0.766917 0.933333
52 FAM 0.766917 0.94382
53 MFK 0.765957 0.966292
54 5F9 0.765957 0.966292
55 MYA 0.765957 0.966292
56 UCC 0.765957 0.966292
57 ST9 0.765957 0.966292
58 DCC 0.765957 0.966292
59 MCD 0.762963 0.94382
60 4CA 0.76259 0.955056
61 HAX 0.761194 0.94382
62 CS8 0.755245 0.955556
63 WCA 0.755245 0.966292
64 0FQ 0.753521 0.965909
65 4CO 0.753521 0.955056
66 SCD 0.751825 0.965517
67 YNC 0.751724 0.977273
68 CA6 0.75 0.876289
69 4KX 0.75 0.955556
70 HDC 0.75 0.966292
71 01A 0.748252 0.923913
72 CIC 0.746479 0.965909
73 NMX 0.744526 0.893617
74 DAK 0.739726 0.955556
75 CAJ 0.73913 0.94382
76 0ET 0.736111 0.944444
77 8Z2 0.734694 0.955556
78 HFQ 0.732877 0.944444
79 1CV 0.731034 0.988506
80 YE1 0.728571 0.954545
81 F8G 0.728477 0.924731
82 NHW 0.726027 0.944444
83 NHM 0.726027 0.944444
84 UOQ 0.726027 0.944444
85 CA8 0.71831 0.895833
86 1HA 0.715232 0.966292
87 NHQ 0.701987 0.977012
88 CCQ 0.69863 0.945055
89 S0N 0.69863 0.94382
90 7L1 0.695652 0.977273
91 01K 0.688312 0.965909
92 COT 0.683871 0.965909
93 UCA 0.68125 0.966292
94 CA3 0.675159 0.965909
95 CO7 0.668966 0.988506
96 CA5 0.654321 0.923913
97 5TW 0.651163 0.924731
98 4BN 0.651163 0.924731
99 93P 0.650307 0.955056
100 COD 0.647059 0.976744
101 93M 0.630952 0.955056
102 JBT 0.614525 0.905263
103 OXT 0.611429 0.924731
104 HMG 0.589744 0.954545
105 PLM COA 0.582278 0.933333
106 COA PLM 0.582278 0.933333
107 BSJ 0.573034 0.934066
108 RFC 0.558282 0.966292
109 SFC 0.558282 0.966292
110 ASP ASP ASP ILE CMC NH2 0.537572 0.922222
111 PAP 0.536 0.802326
112 191 0.5125 0.876289
113 PPS 0.5 0.744681
114 0WD 0.493333 0.78022
115 A3P 0.488 0.790698
116 ACE SER ASP ALY THR NH2 COA 0.486772 0.922222
117 PTJ 0.433566 0.862069
118 PUA 0.43125 0.811111
119 3AM 0.428571 0.77907
120 48N 0.423841 0.8
121 A22 0.421429 0.804598
122 PAJ 0.415493 0.873563
123 A2D 0.415385 0.793103
124 3OD 0.413793 0.816092
125 AGS 0.411765 0.818182
126 SAP 0.411765 0.818182
127 ATR 0.411765 0.790698
128 ADP 0.406015 0.813953
129 ADQ 0.405594 0.795455
130 A2R 0.404255 0.804598
131 M33 0.4 0.804598
132 NA7 0.4 0.848837
133 OAD 0.4 0.816092
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: 36
This union binding pocket(no: 1) in the query (biounit: 3o3o.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 4TO8 FLC 2.39726
3 1FUI FOC 2.45098
4 3UPY FOM 2.85714
5 6CB2 OLC 3.41297
6 3W54 RNB 3.64742
7 2Y9G LBT 4
8 2Y9G LAT 4
9 1TV5 N8E 4.15584
10 3HYW DCQ 4.15584
11 1J78 OLA 4.41558
12 1GEG GLC 4.6875
13 5W1E PHB 4.75285
14 4LSJ LSJ 5.03876
15 3X01 AMP 5.08906
16 4URN NOV 5.33333
17 4WGF HX2 5.85366
18 2BHW NEX 6.03448
19 5LX9 OLB 6.18893
20 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 6.46258
21 2YIV YIV 6.75325
22 5K21 6QF 7.80142
23 5A4W QCT 8.01887
24 1NP0 NGT 9.12863
25 4TV1 36M 9.16335
26 4F4S EFO 9.21053
27 6H8S FSZ 9.30233
28 4V1F BQ1 9.30233
29 3NB0 G6P 9.61039
30 3KP6 SAL 10.596
31 1MID LAP 13.1868
32 5Z84 CHD 13.5593
33 5ZCO CHD 13.5593
34 4JWK CTN 17.0984
35 2GJ5 VD3 17.284
36 4OGQ 7PH 27.027
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