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Receptor
PDB id Resolution Class Description Source Keywords
4DOO 1.9 Å EC: 5.-.-.- CRYSTAL STRUCTURE OF ARABIDOPSIS THALIANA FATTY-ACID BINDING AT3G63170 (ATFAP1) ARABIDOPSIS THALIANA CHALCONE-ISOMERASE LIKE FOLD FATTY-ACID BINDING ISOMERASE
Ref.: EVOLUTION OF THE CHALCONE-ISOMERASE FOLD FROM FATTY BINDING TO STEREOSPECIFIC CATALYSIS. NATURE V. 485 530 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DAO A:301;
A:302;
B:301;
B:302;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
200.318 C12 H24 O2 CCCCC...
K A:303;
B:303;
Part of Protein;
Part of Protein;
none;
none;
submit data
39.098 K [K+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4DOO 1.9 Å EC: 5.-.-.- CRYSTAL STRUCTURE OF ARABIDOPSIS THALIANA FATTY-ACID BINDING AT3G63170 (ATFAP1) ARABIDOPSIS THALIANA CHALCONE-ISOMERASE LIKE FOLD FATTY-ACID BINDING ISOMERASE
Ref.: EVOLUTION OF THE CHALCONE-ISOMERASE FOLD FROM FATTY BINDING TO STEREOSPECIFIC CATALYSIS. NATURE V. 485 530 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 families.
1 4DOO - DAO C12 H24 O2 CCCCCCCCCC....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 26 families.
1 4DOO - DAO C12 H24 O2 CCCCCCCCCC....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 4DOO - DAO C12 H24 O2 CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DAO; Similar ligands found: 62
No: Ligand ECFP6 Tc MDL keys Tc
1 MYR 1 1
2 EW8 1 1
3 TDA 1 1
4 F15 1 1
5 PLM 1 1
6 STE 1 1
7 X90 1 1
8 DAO 1 1
9 KNA 1 1
10 DCR 1 1
11 F23 1 1
12 11A 1 1
13 DKA 1 1
14 OCA 0.956522 1
15 SHV 0.833333 0.952381
16 KTC 0.793103 0.875
17 AZ1 0.73913 0.64
18 6NA 0.72 0.904762
19 ELA 0.71875 0.954545
20 OLA 0.71875 0.954545
21 NER 0.71875 0.954545
22 VCA 0.666667 0.954545
23 PAM 0.666667 0.954545
24 PML 0.625 0.6
25 3LA 0.606061 0.8
26 LEA 0.6 0.809524
27 MYZ 0.588235 0.909091
28 12H 0.586207 0.615385
29 ODD 0.567568 0.913043
30 BRC 0.566667 0.666667
31 14V 0.555556 0.740741
32 M12 0.545455 0.869565
33 14U 0.542857 0.703704
34 EIC 0.538462 0.913043
35 EOD 0.538462 0.7
36 D0G 0.5 0.954545
37 BMJ 0.5 0.954545
38 BNV 0.5 0.954545
39 BUA 0.48 0.666667
40 RCL 0.468085 0.84
41 FTT 0.459459 0.807692
42 HXD 0.459459 0.807692
43 56S 0.459459 0.653846
44 ODT 0.452381 0.782609
45 3X1 0.444444 0.818182
46 LNL 0.44186 0.826087
47 9J6 0.441176 0.666667
48 OOA 0.441176 0.76
49 CUY 0.435897 0.68
50 6UL 0.435897 0.68
51 CNS 0.435897 0.68
52 5UF 0.432432 0.807692
53 243 0.428571 0.807692
54 1QW 0.418605 0.606061
55 GYM 0.418605 0.606061
56 O8N 0.413793 0.75
57 1DO 0.413793 0.75
58 PL3 0.413793 0.75
59 OC9 0.413793 0.75
60 DE1 0.413793 0.75
61 F09 0.413793 0.75
62 T25 0.403846 0.677419
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4DOO; Ligand: DAO; Similar sites found with APoc: 158
This union binding pocket(no: 1) in the query (biounit: 4doo.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 1UCD U5P None
2 1LOP SIN ALA PRO ALA NIT None
3 4ZGM 32M None
4 4WG0 CHD None
5 5Y02 HBX None
6 5N8V KZZ None
7 5NTW 98N 0.97561
8 5X8Q 82R 0.97561
9 2BHW NEX 1.46341
10 4WGF HX2 1.95122
11 1AUA BOG 1.95122
12 1ULE GLA GAL NAG 2
13 2B4B B33 2.33918
14 1N83 CLR 2.43902
15 4S15 4D8 2.43902
16 3TGE TGE 2.43902
17 4POJ 2VP 2.43902
18 2D5X L35 2.83688
19 5OCA 9QZ 2.92683
20 4OAR 2S0 2.92683
21 4DXJ 0M9 2.92683
22 4DXJ IPE 2.92683
23 5LGA 6VH 2.92683
24 3HP9 CF1 2.92683
25 2QK4 ATP 2.92683
26 4AMF ACP 2.92683
27 2HPL ASP ASP LEU TYR GLY 3
28 3E85 BSU 3.16456
29 1NF8 BOG 3.41463
30 2EVL GAL SPH EIC 3.41463
31 5MU6 MYA 3.41463
32 5MU6 KFK 3.41463
33 2YNE NHW 3.41463
34 2YNE YNE 3.41463
35 4C2X NHW 3.41463
36 3TKY N7I 3.41463
37 4V3I ASP LEU THR ARG PRO 3.41463
38 2YNC YNC 3.41463
39 3GYT DL4 3.41463
40 1N46 PFA 3.41463
41 4OIV XX9 3.41463
42 5CHR 4NC 3.64964
43 4XOQ F42 3.90244
44 2P4Y C03 3.90244
45 4MRP GSH 3.90244
46 3FUR Z12 3.90244
47 1XZ3 ICF 4.02299
48 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 4.0404
49 3E2M E2M 4.32432
50 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 4.39024
51 3E70 GDP 4.39024
52 4OB6 S2T 4.39024
53 4PZ6 GMP 4.39024
54 2OZ5 7XY 4.39024
55 4MA6 28E 4.4586
56 3KP6 SAL 4.63576
57 5C1M OLC 4.8
58 1TV5 N8E 4.87805
59 2WSA MYA 4.87805
60 2WSA 646 4.87805
61 1M13 HYF 4.87805
62 3VRV YSD 4.87805
63 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 4.87805
64 5IUY BOG 4.87805
65 4OMJ 2TX 4.87805
66 5HCN DAO 5.36585
67 1IID NHM 5.36585
68 3R9V DXC 5.36585
69 5OSW DIU 5.36585
70 5DX3 EST 5.36585
71 1RDT L79 5.36585
72 5WGD EST 5.36585
73 2BJ4 OHT 5.36585
74 5WGQ EST 5.36585
75 6CB2 OLC 5.46075
76 5C0C ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 6
77 1OGA GLY ILE LEU GLY PHE VAL PHE THR LEU 6
78 4WO4 JLS 6
79 6GH1 ARG LEU PRO ALA LYS ALA PRO LEU LEU 6
80 5C9J DAO 6.06061
81 3HUJ AGH 6.06061
82 3L9R L9R 6.12245
83 5ISZ GLY ILE LEU GLY PHE VAL PHE THR LEU 6.12245
84 5B4B LP5 6.34146
85 5T70 THR SER ASN LEU GLN GLU GLN ILE GLY TRP 6.34146
86 5A6B OAN 6.34146
87 3R4Z GLA 6.34146
88 5IVX ARG GLY PRO GLY ARG ALA PHE VAL THR ILE 6.34146
89 1WUB OTP 6.74157
90 2BCG GER 6.82927
91 3N2O AG2 6.82927
92 4RQL SNE 6.82927
93 5JHD GLY ILE LEU GLY PHE VAL PHE THR LEU 6.82927
94 5LXB 7A9 6.82927
95 5W7B MYR 7.31707
96 4X6F 3XU 7.31707
97 1EWF PC1 7.31707
98 2I0G I0G 7.31707
99 4J26 EST 7.31707
100 1U3R 338 7.31707
101 1YYE 196 7.31707
102 4J24 EST 7.31707
103 4XZ6 TMO 7.31707
104 1R6N 434 7.80488
105 3RUG DB6 7.80488
106 3QUZ QUV 7.80488
107 3SCM LGN 7.80488
108 3T6E UQ9 7.80488
109 3KFC 61X 7.80488
110 5EK3 5PK 7.80488
111 5EEH P9P 8.29268
112 1GNI OLA 8.29268
113 3GZ9 D32 8.29268
114 3FAL REA 8.29268
115 2F67 12B 8.69565
116 2F62 12M 8.69565
117 2F2T 5IQ 8.69565
118 2GWH PCI 8.78049
119 4IGH FMN 8.78049
120 4IGH 1EA 8.78049
121 4IGH ORO 8.78049
122 3BRN SRO 9.55414
123 2OBD PCW 9.7561
124 4TV1 36M 9.7561
125 4MGA 27L 9.7561
126 5AAV GW5 9.7561
127 2QA8 GEN 9.7561
128 5DXE EST 9.7561
129 5DXG EST 9.7561
130 3UUD EST 9.7561
131 4TUZ 36J 9.7561
132 1X0P FAD 11.1888
133 4CVZ TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 11.2245
134 5LX9 OLB 11.7073
135 4IAE 1DX 12.1693
136 1LN1 DLP 12.6829
137 1RQJ RIS 12.6829
138 1ZT1 PHE GLU ALA ASN GLY ASN LEU ILE 13.1707
139 3QFJ LEU LEU PHE GLY PHE PRO VAL TYR VAL 13.1707
140 2VWA PTY 13.8614
141 3KRO DST 14.1463
142 3KRO IPE 14.1463
143 3O01 DXC 14.6341
144 4DE2 DN3 14.6341
145 5AZC PGT 15.122
146 5WL1 D3D 16.0976
147 5WL1 CUY 16.0976
148 4MA7 P2Z 16.0976
149 4OGQ UMQ 20.5882
150 4OGQ 7PH 20.5882
151 4OGQ 1O2 20.5882
152 4JX1 CAH 21.2389
153 4JX1 CAM 21.2389
154 1UO5 PIH 23.5294
155 5ZCO CHD 23.7288
156 5Z84 CHD 23.7288
157 5ZCO PGV 23.7288
158 4DOL PLM 43.4146
159 3OKI OKI 50
Pocket No.: 2; Query (leader) PDB : 4DOO; Ligand: DAO; Similar sites found with APoc: 65
This union binding pocket(no: 2) in the query (biounit: 4doo.bio1) has 12 residues
No: Leader PDB Ligand Sequence Similarity
1 1XTT U5P 0.97561
2 2V1O COA 1.3245
3 4XT8 NAP 1.46341
4 1DR1 NAP 2.1164
5 1DR1 HBI 2.1164
6 2CYE COA 2.25564
7 3A4X NAG NAG NAG NDG 2.43902
8 5FM0 WAQ 2.43902
9 2WUF KEM 2.43902
10 3BZ3 YAM 2.92683
11 1OKE BOG 2.92683
12 1YUC EPH 2.92683
13 2H7C COA 2.92683
14 4O4K 2PK 3.41463
15 2XMI FLC 3.41463
16 4H8N NDP 3.41463
17 4GJ3 0XP 3.41463
18 1Q23 FUA 3.41463
19 2JLB UDM 3.90244
20 1YB5 NAP 3.90244
21 2FLI DX5 3.90244
22 3X0Y FMN 3.90244
23 3ZGJ RMN 3.90244
24 2GJ5 VD3 4.32099
25 4CYI ATP 4.39024
26 1OLM VTQ 4.39024
27 1PZL MYR 4.87805
28 5XJ7 87O 4.97512
29 2WPF WPF 5.36585
30 2WPF FAD 5.36585
31 4YDQ ANP 5.36585
32 4YDQ HFG 5.36585
33 5YJI 8WO 5.36585
34 5YJI SAH 5.36585
35 3ZPG 5GP 5.36585
36 5YJF 8WO 5.36585
37 5YJF SAH 5.36585
38 2FKW RG1 5.66038
39 4FHD EEM 5.85366
40 4FHD 0TT 5.85366
41 3QP8 HL0 5.97826
42 4IJP 1EH 6.34146
43 2BKL ZAH 6.82927
44 2YAK OSV 6.82927
45 5HGZ ACO 7.31707
46 5C03 AGS 7.31707
47 2X24 X24 7.31707
48 2PVN P63 8.78049
49 1AOE NDP 8.85417
50 1AOE GW3 8.85417
51 5IXG OTP 8.87574
52 4IX4 ADP 9.26829
53 4PGK Y69 9.7561
54 2QJY SMA 10.1604
55 4GAH 0ET 10.2439
56 3R1V AZB 11.811
57 4WAS NAP 12.1951
58 4WAS COO 12.1951
59 5USZ SKE 12.1951
60 4RJK TPP 14.6341
61 3A4V NAD 19.0244
62 3A4V PYR 19.0244
63 3LF0 ATP 19.2982
64 3CXH SMA 24.6032
65 5WKR NAR 46.6368
Pocket No.: 3; Query (leader) PDB : 4DOO; Ligand: DAO; Similar sites found with APoc: 75
This union binding pocket(no: 3) in the query (biounit: 4doo.bio2) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 1UVC STE None
2 6CAY ERG None
3 5IXK 6EW 0.97561
4 6ESN BWE 0.97561
5 4WPF 3SN 0.97561
6 6F68 GSH 0.97561
7 3JZB 4HY 1.46341
8 3BQF SSM 2.06186
9 3MBG FAD 2.15827
10 4M8E 29V 2.43902
11 4DK7 0KS 2.43902
12 5UWA 8ND 2.46305
13 5NI5 8YB 2.77778
14 2AX9 BHM 2.92683
15 1SR7 MOF 2.92683
16 1PZO CBT 2.92683
17 1IYK MYA 2.92683
18 4AIA ADK 3.19149
19 4RC8 STE 3.41463
20 1Y7P RIP 3.90244
21 3G9E RO7 3.90244
22 5C2H 4XU 3.90244
23 3KDU NKS 3.90244
24 1K7L 544 3.90244
25 2HJ3 FAD 4
26 1LEK GLU GLN TYR LYS PHE TYR SER VAL 4.0404
27 1FO0 ILE ASN PHE ASP PHE ASN THR ILE 4.31034
28 4KBS PX2 4.39024
29 5K53 STE 4.39024
30 2XXP DSL 4.39024
31 4QWT ACD 4.39024
32 5L13 6ZE 4.87805
33 5L7G 6QE 4.87805
34 4MNS 2AX 5.03145
35 1FM9 9CR 5.36585
36 6BMS PLM 5.36585
37 6A5Y 9R0 5.36585
38 3TJH SER PRO LEU ASP SER LEU TRP TRP ILE 5.36585
39 2QZT PLM 5.40541
40 3WYJ H78 5.85366
41 2Q2Y ADP 5.85366
42 2Q2Y MKR 5.85366
43 1UUO BRF 5.85366
44 6ARJ BW4 5.85366
45 6ARJ SAH 5.85366
46 3QDJ ALA ALA GLY ILE GLY ILE LEU THR VAL 6
47 5U98 1KX 6.06061
48 5N5U AMP 6.34146
49 3E8T UQ8 6.34146
50 4P6X HCY 6.34146
51 4P6W MOF 6.34146
52 1EP2 ORO 6.82927
53 4LY9 S6P 7.31707
54 3G08 FEE 7.80488
55 4P42 PEE 7.80488
56 1U1B PAX 8.06452
57 3FAL LO2 8.29268
58 5EEH SAH 8.29268
59 3JUQ AKD 8.64865
60 3JUQ AJD 8.64865
61 2QE4 JJ3 9.7561
62 2XCG XCG 9.7561
63 4MGB XDH 9.7561
64 4MG7 27H 9.7561
65 5IKH 6BW 9.7561
66 3ZLR X0B 10.1266
67 1NHZ 486 10.7317
68 3LVW GSH 13.6585
69 4GBD MCF 14.1463
70 1G3M PCQ 16.5854
71 1G3M A3P 16.5854
72 5Z84 PGV 23.7288
73 2DYS PGV 23.7288
74 2DYR PGV 23.7288
75 3DCT 064 33.3333
Pocket No.: 4; Query (leader) PDB : 4DOO; Ligand: DAO; Similar sites found with APoc: 76
This union binding pocket(no: 4) in the query (biounit: 4doo.bio2) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 2ALG HP6 None
2 2ALG DAO None
3 1UNB PN1 0.97561
4 1UNB AKG 0.97561
5 6MPT C30 2.43902
6 3MBC NAP 2.43902
7 1SW1 PBE 2.43902
8 3VBK 0FX 2.43902
9 3VBK COA 2.43902
10 2YAB AMP 2.43902
11 3TM0 ANP 2.43902
12 3TM0 B31 2.43902
13 1U4J MAN 2.54237
14 2FXU BID 2.92683
15 2E9L OLA 2.92683
16 2E9L PLM 2.92683
17 2E9L BGC 2.92683
18 5E2N V14 2.92683
19 5ETR 5RW 3.10559
20 5ETR APC 3.10559
21 4A3R CIT 3.41463
22 1JPA ANP 3.41463
23 3TW1 AHN 3.90244
24 1XPK HMG 3.90244
25 3DUV KDO 3.90244
26 1XPM HMG 3.90244
27 2VQ5 HBA 3.9801
28 4EUU BX7 4.07523
29 2I6A 5I5 4.39024
30 4N14 WR7 4.39024
31 1YKD CMP 4.87805
32 4CRL C1I 4.87805
33 4JR7 GNP 4.87805
34 5G5G FAD 5.36585
35 1ZHX HC3 5.36585
36 2JLD AG1 5.85366
37 2Z81 PCJ 5.85366
38 5BVE 4VG 6.34146
39 6H8S FSZ 6.34146
40 4Y30 49L 6.82927
41 2A06 SMA 6.82927
42 3FXU TSU 6.82927
43 5TBM 79A 6.95652
44 3LQV ADE 6.95652
45 2PUL ACP 7.31707
46 4ZEV M6P 7.31707
47 4GLW 0XT 7.31707
48 1QIN GIP 7.65027
49 5Y6Q FAD 8.29268
50 1EBG PAH 8.78049
51 4F9C 0SX 9.02778
52 2AL2 2PG 9.26829
53 4KJU 1RH 9.30233
54 1NNU NAD 9.7561
55 1NNU TCT 9.7561
56 2RIO ADP 9.7561
57 3UUA 0CZ 9.7561
58 5WSY 7UC 9.82659
59 3MVH WFE 10.2439
60 1XVB BHL 11.2195
61 4BVA T3 11.2195
62 1N62 MCN 11.2195
63 3GNI ATP 11.7073
64 5F2T PLM 11.7073
65 5TVF PUT 11.7647
66 5KD6 6C7 12.6829
67 4EHQ GBL 12.8378
68 5YF9 NIO 14.1463
69 3KJS DQ1 14.1463
70 3ALN ANP 15.122
71 5TDF ADE 17.0732
72 4WW7 AMP 17.6471
73 5ZCO TGL 23.7288
74 2IBZ SMA 24.4094
75 1EZV SMA 24.8
76 4H3P ANP 29.1667
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