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 (2D)
Ligand no: 1; Ligand: CO6; Similar ligands found: 184
No: Ligand ECFP6 Tc MDL keys Tc
1 CO6 1 1
2 MCA 0.896 0.988636
3 YXR 0.888889 0.90625
4 YXS 0.888889 0.90625
5 ACO 0.885246 0.988636
6 IRC 0.88189 0.988506
7 3KK 0.870968 1
8 CAO 0.868852 0.944444
9 COS 0.868852 0.955056
10 OXK 0.864 0.977273
11 3HC 0.858268 0.988506
12 IVC 0.858268 0.988506
13 1VU 0.857143 0.988636
14 2MC 0.850394 0.956044
15 1HE 0.84375 0.955556
16 BCO 0.84375 0.977273
17 MLC 0.84375 0.977273
18 FYN 0.84127 0.977012
19 1GZ 0.838462 0.966292
20 CAA 0.837209 0.988506
21 COO 0.837209 0.977273
22 SOP 0.834646 0.977273
23 COK 0.834646 0.955056
24 SCA 0.830769 0.977273
25 MC4 0.830769 0.945652
26 A1S 0.829457 0.955056
27 COA 0.829268 0.977012
28 0T1 0.829268 0.954545
29 CMC 0.828125 0.955056
30 DCA 0.827869 0.954545
31 KFV 0.824427 0.915789
32 BYC 0.824427 0.977273
33 COW 0.824427 0.966292
34 HGG 0.824427 0.977273
35 30N 0.824 0.894737
36 MRS 0.823529 0.977528
37 MRR 0.823529 0.977528
38 FAQ 0.818182 0.977273
39 BCA 0.818182 0.966292
40 2CP 0.816794 0.966292
41 1CZ 0.813433 0.966292
42 ETB 0.813008 0.921348
43 GRA 0.81203 0.977273
44 HXC 0.81203 0.977528
45 AMX 0.809524 0.965517
46 TGC 0.80597 0.966292
47 CMX 0.80315 0.954545
48 SCO 0.80315 0.954545
49 2NE 0.8 0.955556
50 CO8 0.8 0.977528
51 COF 0.796992 0.934066
52 2KQ 0.796992 0.977528
53 3CP 0.796992 0.955056
54 FAM 0.796875 0.933333
55 FCX 0.796875 0.923077
56 MYA 0.794118 0.977528
57 ST9 0.794118 0.977528
58 5F9 0.794118 0.977528
59 DCC 0.794118 0.977528
60 UCC 0.794118 0.977528
61 MFK 0.794118 0.977528
62 SCD 0.793893 0.954545
63 YZS 0.792308 0.90625
64 KGP 0.792308 0.90625
65 MCD 0.792308 0.955056
66 4CA 0.791045 0.944444
67 HAX 0.790698 0.933333
68 HDC 0.789855 0.977528
69 CS8 0.782609 0.966667
70 WCA 0.782609 0.955556
71 LCV 0.781955 0.896907
72 SO5 0.781955 0.896907
73 CA6 0.778626 0.886598
74 J5H 0.778571 0.977273
75 4KX 0.776978 0.945055
76 KGJ 0.774436 0.894737
77 CIC 0.773723 0.955056
78 NMX 0.772727 0.884211
79 1CV 0.769784 0.977273
80 0FQ 0.768116 0.955056
81 4CO 0.768116 0.944444
82 CAJ 0.766917 0.955056
83 DAK 0.765957 0.945055
84 YNC 0.765957 0.966292
85 01A 0.76259 0.913979
86 0ET 0.76259 0.955556
87 8Z2 0.760563 0.966667
88 HFQ 0.758865 0.934066
89 YE1 0.755556 0.94382
90 NHW 0.751773 0.955556
91 UOQ 0.751773 0.955556
92 NHM 0.751773 0.955556
93 KGA 0.744526 0.885417
94 CA8 0.744526 0.886598
95 1HA 0.739726 0.955556
96 S0N 0.735714 0.933333
97 F8G 0.72973 0.935484
98 NHQ 0.726027 0.965909
99 CCQ 0.723404 0.956044
100 7L1 0.721804 0.988636
101 COT 0.718121 0.955056
102 UCA 0.714286 0.977528
103 01K 0.711409 0.977273
104 CA3 0.708609 0.955056
105 CO7 0.692857 0.977273
106 N9V 0.6875 0.923077
107 CA5 0.685897 0.913979
108 4BN 0.680723 0.935484
109 5TW 0.680723 0.935484
110 RMW 0.675159 0.955556
111 COD 0.671756 0.965517
112 93P 0.670886 0.944444
113 93M 0.650307 0.944444
114 BUA COA 0.634483 0.94382
115 OXT 0.629412 0.935484
116 JBT 0.622857 0.915789
117 COA FLC 0.614286 0.943182
118 6NA COA 0.613333 0.944444
119 HMG 0.609272 0.94382
120 DKA COA 0.601307 0.944444
121 PLM COA 0.601307 0.944444
122 DAO COA 0.601307 0.944444
123 EO3 COA 0.601307 0.944444
124 MYR COA 0.601307 0.944444
125 DCR COA 0.601307 0.944444
126 X90 COA 0.601307 0.944444
127 BSJ 0.58046 0.923913
128 PAP 0.558333 0.793103
129 SFC 0.55625 0.977528
130 RFC 0.55625 0.977528
131 ASP ASP ASP ILE NH2 CMC 0.553571 0.912088
132 PPS 0.52 0.736842
133 A3P 0.508333 0.781609
134 ACE SER ASP ALY THR NH2 COA 0.5 0.933333
135 MET VAL ASN ALA CMC 0.497268 0.912088
136 0WD 0.489796 0.771739
137 5AD NJS 0.477012 0.913979
138 ACE MET LEU GLY PRO NH2 COA 0.464286 0.912088
139 PTJ 0.449275 0.852273
140 3AM 0.446281 0.770115
141 PUA 0.445161 0.802198
142 HQG 0.440298 0.795455
143 A22 0.437037 0.795455
144 A2D 0.432 0.784091
145 PAJ 0.430657 0.863636
146 3OD 0.428571 0.806818
147 ATR 0.427481 0.781609
148 AGS 0.427481 0.808989
149 8LQ 0.426471 0.818182
150 9BG 0.424837 0.771739
151 UBG 0.424419 0.826087
152 ADP 0.421875 0.804598
153 ADQ 0.42029 0.786517
154 A2R 0.419118 0.795455
155 48N 0.418919 0.811111
156 8LE 0.41791 0.829545
157 QA7 0.416058 0.829545
158 OAD 0.414286 0.806818
159 NA7 0.414286 0.83908
160 BA3 0.414062 0.784091
161 ATP 0.412214 0.804598
162 HEJ 0.412214 0.804598
163 AP5 0.410853 0.784091
164 B4P 0.410853 0.784091
165 APR 0.409091 0.784091
166 AQP 0.409091 0.804598
167 5FA 0.409091 0.804598
168 2A5 0.409091 0.827586
169 AR6 0.409091 0.784091
170 FYA 0.408451 0.795455
171 APU 0.407895 0.769231
172 AN2 0.407692 0.795455
173 5AL 0.407407 0.795455
174 JNT 0.407143 0.827586
175 NJP 0.406452 0.788889
176 M33 0.40458 0.795455
177 9X8 0.404255 0.808989
178 8QN 0.402878 0.795455
179 LAQ 0.402685 0.824176
180 8LH 0.40146 0.818182
181 SRP 0.40146 0.818182
182 YLB 0.401316 0.88764
183 ANP 0.4 0.786517
184 YLP 0.4 0.88764
Similar Ligands (3D)
Ligand no: 1; Ligand: CO6; 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 : 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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