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Receptor
PDB id Resolution Class Description Source Keywords
3KV8 1.85 Å EC: 3.-.-.- STRUCTURAL BASIS OF THE ACTIVITY AND SUBSTRATE SPECIFICITY O FLUOROACETYL-COA THIOESTERASE FLK - WILD TYPE FLK IN COMPLEF LUORO-ACETATE STREPTOMYCES CATTLEYA FLUOROACETYL-COA THIOESTERASE FLK THIOESTERASE HOT-DOG FOLHYDROLASE
Ref.: STRUCTURAL BASIS FOR THE ACTIVITY AND SUBSTRATE SPE OF FLUOROACETYL-COA THIOESTERASE FLK. J.BIOL.CHEM. V. 285 22495 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FAH A:140;
A:141;
A:142;
A:143;
B:140;
B:141;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
78.042 C2 H3 F O2 C(C(=...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3KV8 1.85 Å EC: 3.-.-.- STRUCTURAL BASIS OF THE ACTIVITY AND SUBSTRATE SPECIFICITY O FLUOROACETYL-COA THIOESTERASE FLK - WILD TYPE FLK IN COMPLEF LUORO-ACETATE STREPTOMYCES CATTLEYA FLUOROACETYL-COA THIOESTERASE FLK THIOESTERASE HOT-DOG FOLHYDROLASE
Ref.: STRUCTURAL BASIS FOR THE ACTIVITY AND SUBSTRATE SPE OF FLUOROACETYL-COA THIOESTERASE FLK. J.BIOL.CHEM. V. 285 22495 2010
Members (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 253 families.
1 3KVI - FAH C2 H3 F O2 C(C(=O)O)F
2 3KVZ - ENV C14 H25 F N2 O5 CC(C)(CO)[....
3 3KW1 - ENW C13 H23 F N2 O6 CC(C)(CO)[....
4 3P2R - FAH C2 H3 F O2 C(C(=O)O)F
5 3KVU - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
6 3KUW - FAH C2 H3 F O2 C(C(=O)O)F
7 3P3I - FAH C2 H3 F O2 C(C(=O)O)F
8 3KV8 - FAH C2 H3 F O2 C(C(=O)O)F
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 3KVI - FAH C2 H3 F O2 C(C(=O)O)F
2 3KVZ - ENV C14 H25 F N2 O5 CC(C)(CO)[....
3 3KW1 - ENW C13 H23 F N2 O6 CC(C)(CO)[....
4 3P2R - FAH C2 H3 F O2 C(C(=O)O)F
5 3KVU - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
6 3KUW - FAH C2 H3 F O2 C(C(=O)O)F
7 3P3I - FAH C2 H3 F O2 C(C(=O)O)F
8 3KV8 - FAH C2 H3 F O2 C(C(=O)O)F
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 173 families.
1 3KVI - FAH C2 H3 F O2 C(C(=O)O)F
2 3KVZ - ENV C14 H25 F N2 O5 CC(C)(CO)[....
3 3KW1 - ENW C13 H23 F N2 O6 CC(C)(CO)[....
4 3P2R - FAH C2 H3 F O2 C(C(=O)O)F
5 3KVU - ACO C23 H38 N7 O17 P3 S CC(=O)SCCN....
6 3KUW - FAH C2 H3 F O2 C(C(=O)O)F
7 3P3I - FAH C2 H3 F O2 C(C(=O)O)F
8 3KV8 - FAH C2 H3 F O2 C(C(=O)O)F
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FAH; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 FAH 1 1
2 BXA 0.571429 0.846154
3 MCR 0.466667 0.625
4 PPI 0.466667 0.642857
5 R3W 0.466667 0.846154
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3KV8; Ligand: FAH; Similar sites found with APoc: 120
This union binding pocket(no: 1) in the query (biounit: 3kv8.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 4ZRB COA None
2 4GAH 0ET None
3 5WHT SIA None
4 4CL6 7SB None
5 1SQS TLA None
6 4IEN COA None
7 3GD8 GOL None
8 4MZQ 1VU None
9 5WHT SIA GAL None
10 1JJV ATP None
11 2ZQO NGA None
12 5C79 PBU None
13 3WG3 A2G GAL NAG FUC None
14 2CE7 ADP 1.43885
15 1RZ1 NAD 1.43885
16 3CM2 X23 1.53846
17 3CEV ARG 2.15827
18 3X01 AMP 2.15827
19 2CZL TLA 2.15827
20 1LRH NLA 2.15827
21 3WLV AZA 2.15827
22 5WSY 7UC 2.15827
23 4D3S BOG 2.15827
24 2WQ4 SFU 2.15827
25 1FUT 2GP 2.83019
26 4NFE BEN 2.8777
27 5CGE 51F 2.8777
28 4L9Z OXL 2.8777
29 5FUI APY 3.0303
30 1PN4 HDC 3.59712
31 4JWX 1N4 3.59712
32 5DT6 GLU 3.59712
33 2G2Y MLI 3.59712
34 3RS8 ALA TRP LEU PHE GLU ALA 3.59712
35 4DZ1 DAL 3.59712
36 4YKI GLY 3.59712
37 1NX4 AKG 3.59712
38 3BJK CIT 3.59712
39 4DC2 ADE 3.59712
40 3R35 4CO 4.31655
41 3KB6 LAC 4.31655
42 6AC9 ANP 4.31655
43 5EY0 GTP 4.31655
44 5F6U 5VK 4.31655
45 4PZ6 GMP 4.31655
46 5WZE PRO 4.31655
47 5ZYN SIN 4.31655
48 3Q60 ATP 4.31655
49 4C2W ANP 4.31655
50 5OES ADP 4.31655
51 5CDH TLA 4.31655
52 6FBA D48 4.31655
53 3OEN GLU 5.03597
54 2ZL7 FUC GAL NGA 5.03597
55 4UXL 5P8 5.03597
56 3FIU POP 5.03597
57 2XQ0 BES 5.03597
58 2HJR CIT 5.03597
59 4CLI 5P8 5.03597
60 2B9F ADP 5.03597
61 2B9H ADP 5.03597
62 4K49 HFQ 5.14706
63 1WN3 HXC 5.14706
64 5NJI 8Z2 5.7554
65 4HZO COA 5.7554
66 5AVF TAU 5.7554
67 5C9P FUC 5.7554
68 5N53 8NB 5.7554
69 5FS0 5JC 5.7554
70 5KO1 6UY 5.7554
71 2F2U M77 5.7554
72 6GU6 1QK 5.7554
73 6H1U ASP 5.7554
74 1H5R THM 5.7554
75 4GNC ASO 5.7554
76 1GPM AMP 6.47482
77 3BP1 GUN 6.47482
78 5VZ0 ADP 6.47482
79 5A0U CHT 6.47482
80 5HVJ ANP 6.47482
81 4K7O EKZ 6.54762
82 4LI4 AMP 6.61765
83 2RC8 DSN 7.19424
84 3DAK ANP 7.19424
85 5AEW BNL 7.19424
86 4YAC NAI 7.19424
87 4F07 FAD 7.19424
88 4K4D HFQ 7.29927
89 2XOC ADP 7.91367
90 5FAW CHT 7.91367
91 1U5R ATP 7.91367
92 6E8I PTR 7.91367
93 5LWY OLB 8.41121
94 5KBZ 3B2 8.63309
95 4YSX MLI 8.63309
96 4LJ9 ACP 8.63309
97 6GIN IR2 9.35252
98 4ZTE 4RL 9.35252
99 3H9R TAK 9.35252
100 2GKS ADP 10.0719
101 4CT7 TRP 10.0719
102 1L7P SEP 10.0719
103 2HK9 SKM 10.0719
104 1V1A ADP 10.0719
105 1UPR 4IP 10.5691
106 5VLQ ANP 10.7914
107 4UX9 ANP 11.5108
108 5X2N ALA 11.5108
109 4M20 COA 11.811
110 3F5A SIA GAL NAG 12.2302
111 2XRH NIO 13
112 4CS9 AMP 13.6691
113 4D4U FUC GAL NAG 14.3885
114 1VAY AZA 14.3885
115 2PYY GLU 15.1079
116 2QLU ADE 17.2662
117 1JPA ANP 19.4245
118 2CYE COA 19.5489
119 1O9U ADZ 23.0216
120 4NM5 ADP 23.0216
Pocket No.: 2; Query (leader) PDB : 3KV8; Ligand: FAH; Similar sites found with APoc: 12
This union binding pocket(no: 2) in the query (biounit: 3kv8.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
1 4RHS SIA SIA GAL None
2 1WD4 AHR 4.31655
3 6HLY G9Z 5.03597
4 1H5S TMP 5.7554
5 3BZ3 YAM 7.19424
6 2WDQ TEO 7.91367
7 5L8L ADP 8.63309
8 3K8D KDO 8.63309
9 3ZGE ASP 10.0719
10 4O1P ANP 10.7914
11 3LKF PC 10.7914
12 4CQM NAP 11.5108
Pocket No.: 3; Query (leader) PDB : 3KV8; Ligand: FAH; 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: 3kv8.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3KV8; Ligand: FAH; Similar sites found with APoc: 152
This union binding pocket(no: 4) in the query (biounit: 3kv8.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 1U4L H1S None
2 5WHT SIA GAL GLC None
3 3SAO DBH None
4 3HP8 SUC None
5 3TD3 GLY None
6 4G0P U5P None
7 1SBR VIB None
8 1ZJ6 G3D None
9 5UC9 MYR None
10 4V1F BQ1 None
11 2EW5 Y12 None
12 4IEN GDP None
13 3T64 DU3 None
14 5H9P TD2 0.719424
15 5HCF BGC 1.43885
16 3DGY 2GP 2.06186
17 3JQM GTP 2.15827
18 4OOP DUP 2.15827
19 4EZW ASN ARG LEU LEU LEU THR GLY 2.15827
20 4YEE 4CQ 2.22222
21 3TK1 GDP 2.8777
22 6MJF SAH 2.8777
23 1OCU PIB 2.8777
24 4OAV ACP 2.8777
25 3AKI AH8 2.8777
26 4U36 TNR 2.8777
27 3IWD M2T 2.94118
28 1NU4 MLA 3.09278
29 1VRP ADP 3.59712
30 5G48 1FL 3.59712
31 4R4U COA 3.59712
32 5YJS SAL 3.59712
33 2AGC DAO 3.59712
34 3TW1 AHN 3.59712
35 1U6R ADP 3.59712
36 1VPM COA 3.59712
37 5Y77 KYN 3.59712
38 5NC1 NAG 3.59712
39 2R2N PMP 3.59712
40 2GCG DGY 3.59712
41 2YJP CYS 3.59712
42 5AZC PGT 3.59712
43 1Z0A GDP 3.59712
44 1QD0 RR6 3.90625
45 5O3Q CMP 4.16667
46 3RF4 FUN 4.31034
47 3B6R ADP 4.31655
48 4OSP 2V4 4.31655
49 4MOB COA 4.31655
50 2OL1 UMP 4.31655
51 3GGF GVD 4.31655
52 4KBA 1QM 4.31655
53 4CUB GAL NAG 4.31655
54 4MOB ADP 4.31655
55 2H7C SIA 4.31655
56 1Y7I SAL 4.31655
57 2FMD MAN MAN 4.31655
58 1TZD ADP 4.31655
59 1W2D ADP 4.31655
60 5EXK MET 4.31655
61 5YAK FMN 4.31655
62 1UXX XYP XYP XYP XYP XYP 4.51128
63 3KDM TES 5.03597
64 4YRI 4JH 5.03597
65 5KJW 53C 5.03597
66 4WH9 3M8 5.03597
67 4XMF HSM 5.03597
68 1C1X HFA 5.03597
69 1I7M CG 5.03597
70 1BW9 PPY 5.03597
71 4ZH7 FUC GAL NAG GAL FUC 5.03597
72 1OFL NGK GCD 5.03597
73 3WVR AMP 5.03597
74 1C1D PHE 5.03597
75 3JU6 ANP 5.03597
76 2QQC AG2 5.66038
77 4RF7 ARG 5.7554
78 3JQ3 ADP 5.7554
79 2Z3U CRR 5.7554
80 1YHM AHD 5.7554
81 4K6B GLU 5.7554
82 5EJL C2E 5.7554
83 3WCS MAN NAG GAL 5.7554
84 4RD0 GDP 5.7554
85 4XCP PLM 5.7554
86 3GWZ SAH 5.7554
87 1N13 AG2 5.76923
88 5FII PHE 5.88235
89 1F7K UMP 5.88235
90 2RCA GLY 6.47482
91 1YRB GDP 6.47482
92 4F2Q QUS 6.47482
93 5NKN LOC 6.47482
94 5LPG 71V 6.47482
95 4GV8 DUP 6.47482
96 1PUJ GNP 6.47482
97 1LVW TYD 6.47482
98 5U6C 7YS 6.47482
99 3QXV MTX 7.14286
100 3QSB 743 7.19424
101 2WE0 UMP 7.19424
102 3S6X SIA GAL BGC 7.19424
103 3H0L ADP 7.19424
104 6GMR F4K 7.2165
105 5VM6 9EG 7.29927
106 1KGI T4A 7.87402
107 1XE7 GUN 7.91367
108 1PQ7 ARG 7.91367
109 2VHL GLP 7.91367
110 5Y4R C2E 7.91367
111 4DR9 BB2 7.91367
112 2NU8 COA 8.63309
113 3G1Z AMP 8.63309
114 3T4L ZEA 8.63309
115 2J5B TYE 8.63309
116 3BWN PMP 8.63309
117 4Y24 TD2 8.63309
118 2PNC CLU 9.35252
119 4RYV ZEA 9.35252
120 2H6B 3C4 9.35252
121 4WOE ADP 9.35252
122 4HPP GLU 9.35252
123 5Z7B VNL 9.35252
124 3KYF 5GP 5GP 9.35252
125 5X20 AOT 9.35252
126 4CFU 2WC 9.35252
127 5IFS ADP 9.35252
128 6F5W KG1 10.0719
129 3ZXE PGZ 10.5263
130 1F9V ADP 10.7914
131 5T96 79J 10.7914
132 1SDW IYT 11.5108
133 5VGS 9A7 11.5108
134 1PTR PRB 12
135 4IO2 GLU 12.2302
136 2UW1 GVM 12.2302
137 1UNH IXM 12.2302
138 3AQT RCO 12.2302
139 4OYA 1VE 12.2302
140 5ODQ 9SB 12.9496
141 4J25 OGA 13.5371
142 2Z5Y HRM 14.3885
143 1IZC PYR 16.5468
144 1ZEI CRS 16.9811
145 2OBM ADP 17.2662
146 1DCP HBI 18.2692
147 3P4X ADP 18.705
148 4MGA 27L 20.1439
149 5TVF CGQ 25.8824
150 5TVF PUT 25.8824
151 2G30 ALA ALA PHE 31.25
152 3COB ADP 33.813
Pocket No.: 5; Query (leader) PDB : 3KV8; Ligand: FAH; 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: 3kv8.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3KV8; Ligand: FAH; Similar sites found with APoc: 79
This union binding pocket(no: 6) in the query (biounit: 3kv8.bio1) has 57 residues
No: Leader PDB Ligand Sequence Similarity
1 3O01 DXC None
2 2VWA PTY None
3 5OLK DTP None
4 2WOR 2AN None
5 1UO4 PIH None
6 3F8C HT1 None
7 1L0I PSR None
8 2AK3 AMP None
9 5KAU RHQ None
10 3ZO7 K6H None
11 6CC0 EWM None
12 5DCH 1YO 1.43885
13 4USI ATP 1.43885
14 5CHR 4NC 1.45985
15 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 2.04082
16 4XFR CIT 2.15827
17 1LO8 4CA 2.15827
18 4I53 1C1 2.15827
19 3QKD HI0 2.15827
20 5UC1 486 2.15827
21 6CWH 6LA 2.8777
22 4JZX 476 2.8777
23 4RW3 TDA 2.8777
24 4TQ3 GPP 2.8777
25 4TV1 36M 3.59712
26 6BMS POV 3.59712
27 6GL8 F3Q 3.59712
28 6CB2 OLC 4.31655
29 1F5F DHT 4.31655
30 4BG4 ADP 4.31655
31 1YP4 ADP 4.31655
32 3B6C SDN 5.03597
33 1UBY DMA 5.03597
34 4EI7 GDP 5.03597
35 2HHP FLC 5.7554
36 4O08 PO6 5.7554
37 4R29 SAM 5.7554
38 2PUL ACP 5.7554
39 4I54 1C1 5.7554
40 1RYD GLC 6.47482
41 1PFK ADP 6.47482
42 1JAY F42 6.47482
43 1IHU AF3 6.47482
44 2PYW ADP 6.47482
45 5MT9 SRO 6.66667
46 5LX9 OLB 6.69014
47 1R6N 434 7.19424
48 3AB3 GDP 7.19424
49 6FLZ MMA 7.91367
50 5OF1 SAL 7.91367
51 2ZWI C5P 7.91367
52 1VBO MAN 8.63309
53 1VBO MAN MAN MAN 8.63309
54 2IDO TMP 8.63309
55 3I53 SAH 8.63309
56 1V47 ADX 9.35252
57 5FQ0 FLC 9.64912
58 3TDC 0EU 10.0719
59 4YMU ARG 10.0719
60 3CBC DBS 10.7914
61 1Y4Z PCI 10.7914
62 4IDT T28 10.7914
63 4NFN 2KC 12.2302
64 1G27 BB1 12.2302
65 5YZC 95C 12.766
66 1HYE NAP 13.6691
67 1OPK MYR 13.6691
68 5UGW GSH 14.3885
69 3G5K BB2 14.3885
70 5TDF ADE 15.8273
71 4OGQ SQD 16.129
72 4OGQ 1O2 16.129
73 4OGQ 7PH 16.129
74 2YIV YIV 16.5468
75 5IM3 DTP 17.2662
76 4DE3 DN8 20.1439
77 4A59 AMP 20.8633
78 6E2B PT7 22.3684
79 2Y69 CHD 25.8993
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