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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: 35
This union binding pocket(no: 1) in the query (biounit: 2ii3.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 2BLN U5P 1.14504
2 2BLN FON 1.14504
3 3NUG NAD 2.02429
4 5EKO N17 2.29008
5 1Q19 APC 2.67176
6 1T9D 1MM 3.05344
7 3H7U NAP 3.05344
8 1T9D PYD 3.05344
9 2ZBA COA 3.05344
10 6GNO XDI 3.7037
11 1F76 FMN 3.81679
12 5VN0 NAI 3.81679
13 4PVD NDP 4.19847
14 4JBI NDP 4.58015
15 4K26 NDP 4.58015
16 5O98 NAP 4.58015
17 1C3M MAN MAN 4.7619
18 4FN4 NAD 5.11811
19 4JLS 3ZE 5.26316
20 5XVG 8FX 5.34351
21 1UP7 G6P 5.34351
22 3E7O 35F 5.34351
23 5XFV FMN 5.72519
24 4WOP CTP 5.77778
25 1UGY GLA BGC 6.01504
26 3C3N FMN 6.10687
27 2ZXI FAD 6.48855
28 5ML3 DL3 6.71141
29 2F5Z FAD 6.87023
30 2BPM 529 7.25191
31 2ZB4 5OP 7.63359
32 1PL6 572 8.01527
33 5YIC 8VO 9.16031
34 2JLD AG1 9.92366
35 5OF1 SAL 14.7619
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: 43
This union binding pocket(no: 4) in the query (biounit: 2ii3.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 3B8I OXL None
2 5CLO NS8 None
3 3CYQ AMU None
4 3SAO DBH None
5 1ELI PYC 1.52672
6 5KJW 53C 1.9084
7 2Z3U CRR 2.29008
8 2TOH HBI 2.29008
9 1YXM ADE 2.67176
10 1H5S TMP 2.67176
11 3W9F I3P 2.69231
12 1RJW ETF 3.05344
13 5FPE 3TR 3.05344
14 4XJ7 ADE 3.43511
15 1RZM E4P 3.43511
16 5IFK HPA 3.43511
17 1ONI BEZ 3.62319
18 1YRO UDP 4.06504
19 5FAL SKT 4.19847
20 5FAL COA 4.19847
21 2WEL K88 4.19847
22 5GLN XYP XYP XYP 4.58015
23 3FSY SCA 5.34351
24 3UYW TAU 5.60748
25 6ACS CIT 5.81395
26 4XW2 SIM 6.06061
27 3TY3 GGG 6.10687
28 5GZZ GSH 6.10687
29 2FJK 13P 6.10687
30 6BSX E7S 6.17978
31 3MMH SME 6.58683
32 1RE0 AFB 6.78733
33 3HP8 SUC 7.27273
34 2RKV ZBA 8.01527
35 2RKV COA 8.01527
36 4URF 1PS 8.06452
37 2FKA BEF 8.52713
38 4WS6 WBU 8.82353
39 5X80 SAL 9.375
40 4RF7 ARG 9.54198
41 5LUN OGA 15.2672
42 2RDK MAN MAN 15.5963
43 3K0T BGC 23.7762
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: 16
This union binding pocket(no: 7) in the query (biounit: 2ii3.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 1SMR PIV HIS PRO PHE HIS LPL TYR TYR SER 1.52672
2 1S7G APR 1.97628
3 1S7G NAD 1.97628
4 3CV7 C2U 2.67176
5 3O3R NAP 3.05344
6 1FRB ZST 3.43511
7 3O61 GDD 3.66492
8 4P5Z Q7M 3.81679
9 1YFS ALA 4.19847
10 1GPM AMP 4.58015
11 1OVD FMN 5.72519
12 1OVD ORO 5.72519
13 3O5N BR0 6.25
14 1BTN I3P 9.43396
15 1GTE FAD 13.7405
16 5LNQ CAA 19.084
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: 23
This union binding pocket(no: 10) in the query (biounit: 2ii3.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 4ZTD ALA GLY ALA GLY ALA 1.18577
2 4GK9 MAN BMA MAN MAN MAN 2.29008
3 1GPE FAD 2.29008
4 3CV7 NAP 2.67176
5 3G5N PB2 3.05344
6 1VBO MAN MAN MAN 3.3557
7 4XJ7 ADN 3.43511
8 1IHU ADP 3.43511
9 3EGI ADP 3.8835
10 5G41 AP5 4.03587
11 5W3Y ACO 4.19847
12 4Y1B NAP 4.19847
13 4K26 SFF 4.58015
14 1GRO ICT 4.96183
15 5KOD IAC 4.96183
16 1KEW NAD 4.96183
17 1KEW TYD 4.96183
18 2XMY CDK 7.25191
19 1DAK DPU 7.58929
20 1DAK ADP 7.58929
21 4GID 0GH 9.16031
22 4EWH T77 9.54198
23 3KIF GDL 20.7547
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: 27
This union binding pocket(no: 13) in the query (biounit: 2ii3.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 1QKQ MAN None
2 3CB0 FMN 1.7341
3 1T7Q 152 1.9084
4 1T7Q COA 1.9084
5 5NM7 GLY 1.9084
6 2B6N ALA PRO THR 2.29008
7 2RCU BUJ 2.67176
8 4TQK NAG 2.67176
9 5LFV SIA GAL NAG 3.05344
10 4BGB ADP 3.05344
11 4HY1 19X 3.05344
12 1FLJ GSH 3.46154
13 2CDO GAL AAL GAL AAL GAL AAL 4.375
14 5W6Y TRP 4.74684
15 6G47 SIA SIA 4.78469
16 3UEC ALA ARG TPO LYS 4.79452
17 4UP4 NDG 4.96183
18 5CX8 RP3 4.96183
19 4K91 SIN 5.34351
20 5LY1 PPI 6.10687
21 5M90 JIF 6.48855
22 2FY3 CHT 6.87023
23 3CF6 SP1 7.18563
24 3HCH RSM 7.53425
25 3JU6 ARG 10.687
26 3QX9 ATP 18.8406
27 4HZ0 1AV 30.9859
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: 10
This union binding pocket(no: 16) in the query (biounit: 2ii3.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 5L2R MLA 2.29008
2 1H6W SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 2.29008
3 3LL5 ADP 2.81124
4 4YRY FAD 4.58015
5 1FFU CDP 5.72519
6 1WS5 MMA 6.01504
7 2OO8 RAJ 6.10687
8 2Y8L ADP 7.63359
9 1BZL FAD 9.54198
10 1FL2 FAD 14.5038
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: 11
This union binding pocket(no: 19) in the query (biounit: 2ii3.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 2V5E SCR None
2 3DOO SKM 2.29008
3 4V3I ASP LEU THR ARG PRO 4.28016
4 5OCM 9RH 4.96183
5 5WXU FLC 5.34351
6 4GN8 ASO 6.10687
7 6BT4 KPM 7.42574
8 4OSP 2V4 7.63359
9 2E1T MLC 9.16031
10 1LOJ U 10.3448
11 2AZC 3TL 13.1313
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: 1
This union binding pocket(no: 22) in the query (biounit: 2ii3.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 2QQC AG2 11.3208
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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