Receptor
PDB id Resolution Class Description Source Keywords
6PCC 1.96 Å EC: 2.3.1.16 CRYSTAL STRUCTURE OF BETA-KETOADIPYL-COA THIOLASE MUTANT (H3 COMPLEX HEXANOYL COENZYME A PSEUDOMONAS PUTIDA (STRAIN ATCC 47054 6125 / NCIMB 11950 / KT2440) THIOLASE AROMATIC POLLUTANT CATABOLISM DEGRADATIVE ENZYMESTRANSFERASE
Ref.: STRUCTURAL BASIS FOR DIFFERENTIATION BETWEEN TWO CL THIOLASE: DEGRADATIVE VS BIOSYNTHETIC THIOLASE. J STRUCT BIOL X V. 4 00018 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
O8Y C:502;
A:1002;
D:502;
B:502;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
100.159 C6 H12 O CCCCC...
GOL A:1003;
B:503;
D:503;
C:503;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
COA A:1001;
B:501;
C:501;
D:501;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
767.534 C21 H36 N7 O16 P3 S CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6PCD 1.37 Å EC: 2.3.1.16 CRYSTAL STRUCTURE OF BETA-KETOADIPYL-COA THIOLASE MUTANT (C9 IN COMPLEX OCTANOYL COENZYME A PSEUDOMONAS PUTIDA (STRAIN ATCC 47054 6125 / NCIMB 11950 / KT2440) AROMATIC POLLUTANT CATABOLISM DEGRADATIVE ENZYMES TRANSFER
Ref.: STRUCTURAL BASIS FOR DIFFERENTIATION BETWEEN TWO CL THIOLASE: DEGRADATIVE VS BIOSYNTHETIC THIOLASE. J STRUCT BIOL X V. 4 00018 2020
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 6PCD - OYA C8 H16 O CCCCCCCC=O
2 6PCC - O8Y C6 H12 O CCCCCC=O
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 6PCD - OYA C8 H16 O CCCCCCCC=O
2 6PCC - O8Y C6 H12 O CCCCCC=O
50% Homology Family (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4UBT - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 4UBV - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
3 2VU0 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
4 1M1O - CAA C25 H40 N7 O18 P3 S CC(=O)CC(=....
5 1QFL - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
6 1M3Z - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
7 1DM3 - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
8 2WKV Kd = 128 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
9 1NL7 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
10 2VTZ Kd = 307 uM COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
11 1OU6 - 168 C18 H32 N2 O7 CC(=O)OCCN....
12 2VU1 - OPI C16 H30 N2 O6 CC(C)(C)C(....
13 1DLV - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
14 7CW5 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
15 6L2C - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
16 4XL4 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
17 6BJB - 1VU C24 H40 N7 O17 P3 S CCC(=O)SCC....
18 2IBY - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
19 2IBU - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
20 2IBW - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
21 1WL4 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
22 5BZ4 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
23 6BJA - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
24 6PCD - OYA C8 H16 O CCCCCCCC=O
25 6PCC - O8Y C6 H12 O CCCCCC=O
26 4O9C - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: O8Y; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 O8Y 1 1
2 OYA 0.695652 0.857143
3 UNA 0.666667 0.857143
4 8YP 0.666667 0.857143
5 OCD 0.666667 0.857143
6 PTL 0.65 0.833333
7 B7M 0.454545 0.625
Similar Ligands (3D)
Ligand no: 1; Ligand: O8Y; Similar ligands found: 156
No: Ligand Similarity coefficient
1 1KA 0.9929
2 YIV 0.9893
3 HE2 0.9866
4 PUT 0.9809
5 HP6 0.9775
6 266 0.9734
7 BXO 0.9690
8 PG0 0.9676
9 AML 0.9663
10 PE9 0.9660
11 5BR 0.9656
12 4HA 0.9639
13 7CL 0.9623
14 XAP 0.9608
15 NBN 0.9586
16 PG3 0.9557
17 ETX 0.9554
18 16D 0.9542
19 LEA 0.9528
20 OCT 0.9501
21 SSN 0.9490
22 BUB 0.9481
23 1SP 0.9473
24 ABU 0.9473
25 4SD 0.9465
26 SIN 0.9408
27 HE4 0.9401
28 6NA 0.9389
29 DAV 0.9374
30 FW5 0.9367
31 HTX 0.9347
32 MZW 0.9336
33 SHO 0.9333
34 ORN 0.9333
35 BHL 0.9316
36 BHL BHL 0.9316
37 SGL 0.9310
38 3SS 0.9281
39 VKC 0.9273
40 MRY 0.9242
41 A8C 0.9241
42 BUA 0.9236
43 FUM 0.9219
44 HSE 0.9217
45 AG2 0.9208
46 ITU 0.9201
47 IXW 0.9191
48 GUA 0.9181
49 OAA 0.9179
50 AE3 0.9177
51 4MV 0.9168
52 LMR 0.9162
53 HSM 0.9131
54 IHG 0.9126
55 HDA 0.9120
56 5XA 0.9116
57 BP9 0.9106
58 DTL 0.9104
59 NMG 0.9100
60 MLT 0.9099
61 BHH 0.9086
62 XRG 0.9084
63 ASP 0.9078
64 NVA 0.9074
65 HX2 0.9064
66 LER 0.9054
67 NLE 0.9046
68 N6C 0.9045
69 OPE 0.9043
70 OKG 0.9038
71 DQY 0.9030
72 HCS 0.9028
73 98J 0.9021
74 OEG 0.9016
75 AKG 0.9015
76 MET 0.9013
77 GLU 0.8997
78 GLY ALA 0.8992
79 DGL 0.8990
80 SHV 0.8988
81 ACA 0.8983
82 GLY GLY 0.8970
83 9X6 0.8967
84 HPN 0.8966
85 URP 0.8966
86 3CL 0.8961
87 NSD 0.8952
88 9X7 0.8949
89 S2G 0.8946
90 7WG 0.8941
91 49F 0.8939
92 1SH 0.8939
93 MHN 0.8929
94 KQY 0.8923
95 OGA 0.8923
96 2HG 0.8920
97 0L1 0.8917
98 GLN 0.8900
99 2HA 0.8898
100 PGA 0.8897
101 DAS 0.8892
102 0CL 0.8887
103 CSS 0.8879
104 KMH 0.8875
105 LYS 0.8864
106 ZBT 0.8858
107 A20 0.8851
108 23W 0.8840
109 XUL 0.8840
110 69O 0.8837
111 129 0.8827
112 ONH 0.8820
113 OC9 0.8819
114 BBU 0.8818
115 SHF 0.8818
116 S8V 0.8811
117 DPJ 0.8810
118 2CO 0.8806
119 7BC 0.8801
120 9J3 0.8797
121 13P 0.8792
122 MSE 0.8789
123 H95 0.8779
124 0VT 0.8770
125 3HG 0.8770
126 DGN 0.8755
127 XLS 0.8752
128 MEV 0.8742
129 TZL 0.8730
130 3OM 0.8707
131 13D 0.8706
132 FQI 0.8703
133 MED 0.8702
134 3OL 0.8693
135 KMT 0.8687
136 ONL 0.8681
137 1GP 0.8674
138 ZGL 0.8672
139 QDK 0.8669
140 2IT 0.8664
141 NF3 0.8652
142 9A7 0.8649
143 MPJ 0.8645
144 G3P 0.8644
145 GPF 0.8634
146 GGL 0.8617
147 RBL 0.8613
148 1DU 0.8611
149 PGH 0.8610
150 ROR 0.8603
151 XYL 0.8598
152 650 0.8592
153 OCA 0.8570
154 C2B 0.8567
155 GPJ 0.8545
156 RB0 0.8520
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6PCD; Ligand: OYA; 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: 6pcd.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6PCD; Ligand: COA; 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: 6pcd.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 6PCD; Ligand: OYA; 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: 6pcd.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 6PCD; Ligand: OYA; 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: 6pcd.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 6PCD; Ligand: COA; 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: 6pcd.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
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