Receptor
PDB id Resolution Class Description Source Keywords
2II5 2.5 Å EC: 2.3.1.168 CRYSTAL STRUCTURE OF A CUBIC CORE OF THE DIHYDROLIPOAMIDE ACYLTRANSFERASE (E2B) COMPONENT IN THE BRANCHED-CHAIN ALPHAD EHYDROGENASE COMPLEX (BCKDC), ISOBUTYRYL-COENZYME A-BOUND BOS TAURUS CUBIC CORE HOMO TRIMER ISOBUTYRYL-COA-BOUND FORM TRANSFER
Ref.: A SYNCHRONIZED SUBSTRATE-GATING MECHANISM REVEALED CUBIC-CORE STRUCTURE OF THE BOVINE BRANCHED-CHAIN ALPHA-KETOACID DEHYDROGENASE COMPLEX. EMBO J. V. 25 5983 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:600;
A:601;
B:600;
B:601;
C:600;
C:601;
D:600;
D:601;
E:600;
E:601;
F:600;
F:601;
G:600;
G:601;
H:600;
H:601;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
59.044 C2 H3 O2 CC(=O...
CL A:803;
A:808;
B:806;
C:802;
D:809;
D:811;
E:804;
F:805;
G:807;
G:812;
H:801;
H:810;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
35.453 Cl [Cl-]
CO6 A:500;
B:500;
C:500;
D:500;
E:500;
F:500;
G:500;
H:500;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
837.624 C25 H42 N7 O17 P3 S CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2II3 2.17 Å EC: 2.3.1.168 CRYSTAL STRUCTURE OF A CUBIC CORE OF THE DIHYDROLIPOAMIDE ACYLTRANSFERASE (E2B) COMPONENT IN THE BRANCHED-CHAIN ALPHAD EHYDROGENASE COMPLEX (BCKDC), OXIDIZED COENZYME A-BOUND FO BOS TAURUS CUBIC CORE HOMO TRIMER OXIDIZED COA-BOUND FORM TRANSFERAS
Ref.: A SYNCHRONIZED SUBSTRATE-GATING MECHANISM REVEALED CUBIC-CORE STRUCTURE OF THE BOVINE BRANCHED-CHAIN ALPHA-KETOACID DEHYDROGENASE COMPLEX. EMBO J. V. 25 5983 2006
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2II5 - CO6 C25 H42 N7 O17 P3 S CC(C)C(=O)....
2 2II3 Kd = 3 uM CAO C21 H36 N7 O17 P3 S CC(C)(CO[P....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2II5 - CO6 C25 H42 N7 O17 P3 S CC(C)C(=O)....
2 2II3 Kd = 3 uM CAO C21 H36 N7 O17 P3 S CC(C)(CO[P....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2II5 - CO6 C25 H42 N7 O17 P3 S CC(C)C(=O)....
2 2II3 Kd = 3 uM CAO C21 H36 N7 O17 P3 S CC(C)(CO[P....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CO6; Similar ligands found: 155
No: Ligand ECFP6 Tc MDL keys Tc
1 CO6 1 1
2 MCA 0.896 0.988636
3 ACO 0.885246 0.988636
4 IRC 0.88189 0.988506
5 3KK 0.870968 1
6 CAO 0.868852 0.944444
7 COS 0.868852 0.955056
8 OXK 0.864 0.977273
9 IVC 0.858268 0.988506
10 3HC 0.858268 0.988506
11 1VU 0.857143 0.988636
12 2MC 0.850394 0.956044
13 MLC 0.84375 0.977273
14 1HE 0.84375 0.955556
15 BCO 0.84375 0.977273
16 FYN 0.84127 0.977012
17 1GZ 0.838462 0.966292
18 COO 0.837209 0.977273
19 CAA 0.837209 0.988506
20 COK 0.834646 0.955056
21 SOP 0.834646 0.977273
22 MC4 0.830769 0.945652
23 SCA 0.830769 0.977273
24 A1S 0.829457 0.955056
25 COA 0.829268 0.977012
26 0T1 0.829268 0.954545
27 CMC 0.828125 0.955056
28 DCA 0.827869 0.954545
29 COW 0.824427 0.966292
30 HGG 0.824427 0.977273
31 BYC 0.824427 0.977273
32 30N 0.824 0.894737
33 MRR 0.823529 0.977528
34 MRS 0.823529 0.977528
35 FAQ 0.818182 0.977273
36 BCA 0.818182 0.966292
37 2CP 0.816794 0.966292
38 1CZ 0.813433 0.966292
39 ETB 0.813008 0.921348
40 HXC 0.81203 0.977528
41 GRA 0.81203 0.977273
42 AMX 0.809524 0.965517
43 TGC 0.80597 0.966292
44 SCO 0.80315 0.954545
45 CMX 0.80315 0.954545
46 2NE 0.8 0.955556
47 CO8 0.8 0.977528
48 COF 0.796992 0.934066
49 3CP 0.796992 0.955056
50 2KQ 0.796992 0.977528
51 FCX 0.796875 0.923077
52 FAM 0.796875 0.933333
53 5F9 0.794118 0.977528
54 ST9 0.794118 0.977528
55 MYA 0.794118 0.977528
56 UCC 0.794118 0.977528
57 MFK 0.794118 0.977528
58 DCC 0.794118 0.977528
59 SCD 0.793893 0.954545
60 MCD 0.792308 0.955056
61 4CA 0.791045 0.944444
62 HAX 0.790698 0.933333
63 HDC 0.789855 0.977528
64 WCA 0.782609 0.955556
65 CS8 0.782609 0.966667
66 CA6 0.778626 0.886598
67 4KX 0.776978 0.945055
68 CIC 0.773723 0.955056
69 NMX 0.772727 0.884211
70 1CV 0.769784 0.977273
71 0FQ 0.768116 0.955056
72 4CO 0.768116 0.944444
73 CAJ 0.766917 0.955056
74 DAK 0.765957 0.945055
75 YNC 0.765957 0.966292
76 01A 0.76259 0.913979
77 0ET 0.76259 0.955556
78 8Z2 0.760563 0.966667
79 HFQ 0.758865 0.934066
80 YE1 0.755556 0.94382
81 NHW 0.751773 0.955556
82 NHM 0.751773 0.955556
83 UOQ 0.751773 0.955556
84 CA8 0.744526 0.886598
85 1HA 0.739726 0.955556
86 S0N 0.735714 0.933333
87 F8G 0.72973 0.935484
88 NHQ 0.726027 0.965909
89 CCQ 0.723404 0.956044
90 7L1 0.721804 0.988636
91 COT 0.718121 0.955056
92 UCA 0.714286 0.977528
93 01K 0.711409 0.977273
94 CA3 0.708609 0.955056
95 CO7 0.692857 0.977273
96 CA5 0.685897 0.913979
97 5TW 0.680723 0.935484
98 4BN 0.680723 0.935484
99 COD 0.671756 0.965517
100 93P 0.670886 0.944444
101 93M 0.650307 0.944444
102 OXT 0.629412 0.935484
103 JBT 0.622857 0.915789
104 HMG 0.609272 0.94382
105 PLM COA 0.601307 0.944444
106 COA PLM 0.601307 0.944444
107 BSJ 0.58046 0.923913
108 PAP 0.558333 0.793103
109 RFC 0.55625 0.977528
110 SFC 0.55625 0.977528
111 ASP ASP ASP ILE CMC NH2 0.553571 0.912088
112 PPS 0.52 0.736842
113 191 0.519231 0.886598
114 A3P 0.508333 0.781609
115 ACE SER ASP ALY THR NH2 COA 0.5 0.933333
116 0WD 0.489796 0.771739
117 PTJ 0.449275 0.852273
118 3AM 0.446281 0.770115
119 PUA 0.445161 0.802198
120 A22 0.437037 0.795455
121 A2D 0.432 0.784091
122 PAJ 0.430657 0.863636
123 3OD 0.428571 0.806818
124 ATR 0.427481 0.781609
125 AGS 0.427481 0.808989
126 SAP 0.427481 0.808989
127 ADP 0.421875 0.804598
128 ADQ 0.42029 0.786517
129 A2R 0.419118 0.795455
130 48N 0.418919 0.811111
131 NA7 0.414286 0.83908
132 OAD 0.414286 0.806818
133 BA3 0.414062 0.784091
134 HEJ 0.412214 0.804598
135 ATP 0.412214 0.804598
136 AP5 0.410853 0.784091
137 B4P 0.410853 0.784091
138 APR 0.409091 0.784091
139 5FA 0.409091 0.804598
140 AQP 0.409091 0.804598
141 AR6 0.409091 0.784091
142 2A5 0.409091 0.827586
143 FYA 0.408451 0.795455
144 APU 0.407895 0.769231
145 AN2 0.407692 0.795455
146 5AL 0.407407 0.795455
147 NJP 0.406452 0.788889
148 M33 0.40458 0.795455
149 9X8 0.404255 0.808989
150 8QN 0.402878 0.795455
151 LAQ 0.402685 0.824176
152 SRP 0.40146 0.818182
153 YLB 0.401316 0.88764
154 YLP 0.4 0.88764
155 ANP 0.4 0.786517
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2II3; Ligand: CAO; 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: 2ii3.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2II3; Ligand: CAO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2ii3.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2II3; Ligand: CAO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 2ii3.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2II3; Ligand: CAO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 2ii3.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2II3; Ligand: CAO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 2ii3.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2II3; Ligand: CAO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 2ii3.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 2II3; Ligand: CAO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 2ii3.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 2II3; Ligand: CAO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 2ii3.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 2II3; Ligand: CAO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 2ii3.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 2II3; Ligand: CAO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 2ii3.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 2II3; Ligand: CAO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 2ii3.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 2II3; Ligand: CAO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 2ii3.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 13; Query (leader) PDB : 2II3; Ligand: CAO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 13) in the query (biounit: 2ii3.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 14; Query (leader) PDB : 2II3; Ligand: CAO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 14) in the query (biounit: 2ii3.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 15; Query (leader) PDB : 2II3; Ligand: CAO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 15) in the query (biounit: 2ii3.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 16; Query (leader) PDB : 2II3; Ligand: CAO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 16) in the query (biounit: 2ii3.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 17; Query (leader) PDB : 2II3; Ligand: CAO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 17) in the query (biounit: 2ii3.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 18; Query (leader) PDB : 2II3; Ligand: CAO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 18) in the query (biounit: 2ii3.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 19; Query (leader) PDB : 2II3; Ligand: CAO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 19) in the query (biounit: 2ii3.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 20; Query (leader) PDB : 2II3; Ligand: CAO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 20) in the query (biounit: 2ii3.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 21; Query (leader) PDB : 2II3; Ligand: CAO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 21) in the query (biounit: 2ii3.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 22; Query (leader) PDB : 2II3; Ligand: CAO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 22) in the query (biounit: 2ii3.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 23; Query (leader) PDB : 2II3; Ligand: CAO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 23) in the query (biounit: 2ii3.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 24; Query (leader) PDB : 2II3; Ligand: CAO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 24) in the query (biounit: 2ii3.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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