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: 151
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 COS 0.868852 0.955056
7 CAO 0.868852 0.944444
8 OXK 0.864 0.977273
9 3HC 0.858268 0.988506
10 IVC 0.858268 0.988506
11 1VU 0.857143 0.988636
12 2MC 0.850394 0.956044
13 1HE 0.84375 0.955556
14 BCO 0.84375 0.977273
15 MLC 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 SCA 0.830769 0.977273
23 MC4 0.830769 0.945652
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 GRA 0.81203 0.977273
41 HXC 0.81203 0.977528
42 AMX 0.809524 0.965517
43 TGC 0.80597 0.966292
44 CMX 0.80315 0.954545
45 SCO 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 FAM 0.796875 0.933333
52 FCX 0.796875 0.923077
53 UCC 0.794118 0.977528
54 DCC 0.794118 0.977528
55 MYA 0.794118 0.977528
56 ST9 0.794118 0.977528
57 5F9 0.794118 0.977528
58 MFK 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 CS8 0.782609 0.966667
65 WCA 0.782609 0.955556
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 4CO 0.768116 0.944444
72 0FQ 0.768116 0.955056
73 CAJ 0.766917 0.955056
74 YNC 0.765957 0.966292
75 DAK 0.765957 0.945055
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 UOQ 0.751773 0.955556
82 NHW 0.751773 0.955556
83 NHM 0.751773 0.955556
84 CA8 0.744526 0.886598
85 1HA 0.739726 0.955556
86 S0N 0.735714 0.933333
87 NHQ 0.726027 0.965909
88 CCQ 0.723404 0.956044
89 COT 0.718121 0.955056
90 UCA 0.714286 0.977528
91 01K 0.711409 0.977273
92 CA3 0.708609 0.955056
93 CO7 0.692857 0.977273
94 CA5 0.685897 0.913979
95 4BN 0.680723 0.935484
96 5TW 0.680723 0.935484
97 COD 0.671756 0.965517
98 93P 0.670886 0.944444
99 93M 0.650307 0.944444
100 OXT 0.629412 0.935484
101 JBT 0.622857 0.915789
102 HMG 0.609272 0.94382
103 COA PLM 0.601307 0.944444
104 PLM COA 0.601307 0.944444
105 COA MYR 0.601307 0.944444
106 BSJ 0.58046 0.923913
107 PAP 0.558333 0.793103
108 SFC 0.55625 0.977528
109 RFC 0.55625 0.977528
110 PPS 0.52 0.736842
111 191 0.519231 0.886598
112 A3P 0.508333 0.781609
113 ACE SER ASP ALY THR NH2 COA 0.494681 0.933333
114 0WD 0.489796 0.771739
115 PTJ 0.449275 0.852273
116 3AM 0.446281 0.770115
117 PUA 0.445161 0.802198
118 A22 0.437037 0.795455
119 A2D 0.432 0.784091
120 PAJ 0.430657 0.863636
121 3OD 0.428571 0.806818
122 ATR 0.427481 0.781609
123 SAP 0.427481 0.808989
124 AGS 0.427481 0.808989
125 ADP 0.421875 0.804598
126 ADQ 0.42029 0.786517
127 A2R 0.419118 0.795455
128 48N 0.418919 0.811111
129 OAD 0.414286 0.806818
130 NA7 0.414286 0.83908
131 BA3 0.414062 0.784091
132 ATP 0.412214 0.804598
133 AP5 0.410853 0.784091
134 B4P 0.410853 0.784091
135 AR6 0.409091 0.784091
136 2A5 0.409091 0.827586
137 APR 0.409091 0.784091
138 AQP 0.409091 0.804598
139 5FA 0.409091 0.804598
140 FYA 0.408451 0.795455
141 APU 0.407895 0.769231
142 AN2 0.407692 0.795455
143 5AL 0.407407 0.795455
144 NJP 0.406452 0.788889
145 M33 0.40458 0.795455
146 8QN 0.402878 0.795455
147 LAQ 0.402685 0.824176
148 SRP 0.40146 0.818182
149 YLB 0.401316 0.88764
150 YLP 0.4 0.88764
151 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: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2II3; Ligand: CAO; Similar sites found: 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 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2II3; Ligand: CAO; Similar sites found: 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 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2II3; Ligand: CAO; Similar sites found: 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 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2II3; Ligand: CAO; Similar sites found: 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 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2II3; Ligand: CAO; Similar sites found: 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 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 2II3; Ligand: CAO; Similar sites found: 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 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 2II3; Ligand: CAO; Similar sites found: 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 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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