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 26 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 24 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 18 families.
1 4DOO - DAO C12 H24 O2 CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DAO; Similar ligands found: 52
No: Ligand ECFP6 Tc MDL keys Tc
1 MYR 1 1
2 F23 1 1
3 11A 1 1
4 STE 1 1
5 KNA 1 1
6 TDA 1 1
7 DCR 1 1
8 DAO 1 1
9 DKA 1 1
10 PLM 1 1
11 F15 1 1
12 OCA 0.956522 1
13 SHV 0.833333 0.952381
14 KTC 0.793103 0.875
15 AZ1 0.73913 0.64
16 6NA 0.72 0.904762
17 NER 0.71875 0.954545
18 OLA 0.71875 0.954545
19 ELA 0.71875 0.954545
20 VCA 0.666667 0.954545
21 PAM 0.666667 0.954545
22 PML 0.625 0.6
23 3LA 0.606061 0.8
24 LEA 0.6 0.809524
25 MYZ 0.588235 0.909091
26 12H 0.586207 0.615385
27 ODD 0.567568 0.913043
28 BRC 0.566667 0.666667
29 14V 0.555556 0.740741
30 M12 0.545455 0.869565
31 14U 0.542857 0.703704
32 EIC 0.538462 0.913043
33 EOD 0.538462 0.7
34 BUA 0.48 0.666667
35 RCL 0.468085 0.84
36 HXD 0.459459 0.807692
37 56S 0.459459 0.653846
38 ODT 0.452381 0.782609
39 3X1 0.444444 0.818182
40 LNL 0.44186 0.826087
41 CNS 0.435897 0.68
42 6UL 0.435897 0.68
43 5UF 0.432432 0.807692
44 243 0.428571 0.807692
45 GYM 0.418605 0.606061
46 PL3 0.413793 0.75
47 O8N 0.413793 0.75
48 1DO 0.413793 0.75
49 F09 0.413793 0.75
50 OC9 0.413793 0.75
51 DE1 0.413793 0.75
52 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: 63
This union binding pocket(no: 1) in the query (biounit: 4doo.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4ZOM 4Q3 0.006737 0.45156 0.97561
2 5X8Q 82R 0.01071 0.40068 0.97561
3 5XVQ 8GC 0.01228 0.41515 1.46341
4 1AUA BOG 0.007538 0.42521 1.95122
5 1ULE GLA GAL NAG 0.005828 0.44705 2
6 2B4B B33 0.0127 0.41148 2.33918
7 4S15 4D8 0.003019 0.40605 2.43902
8 4M8E 29V 0.008841 0.40441 2.43902
9 4POJ 2VP 0.01035 0.40294 2.43902
10 5OCA 9QZ 0.002486 0.47426 2.92683
11 4DXJ 0M9 0.003434 0.43214 2.92683
12 4DXJ IPE 0.003927 0.43214 2.92683
13 4OAR 2S0 0.001434 0.41728 2.92683
14 5LGA 6VH 0.01538 0.40799 2.92683
15 3HP9 CF1 0.02617 0.40424 2.92683
16 4AMF ACP 0.01936 0.40175 2.92683
17 1NF8 BOG 0.0003384 0.51046 3.41463
18 2YNE YNE 0.04184 0.41544 3.41463
19 2YNE NHW 0.04184 0.41544 3.41463
20 4C2X NHW 0.0161 0.41214 3.41463
21 4V3I ASP LEU THR ARG PRO 0.01806 0.40838 3.41463
22 2YNC YNC 0.01653 0.40759 3.41463
23 1N46 PFA 0.0102 0.40623 3.41463
24 3FUR Z12 0.0254 0.40696 3.90244
25 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 0.02044 0.40216 4.0404
26 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.02426 0.4141 4.39024
27 4MA6 28E 0.002005 0.45431 4.4586
28 1TV5 N8E 0.0005753 0.49659 4.87805
29 2WSA MYA 0.03563 0.41862 4.87805
30 2WSA 646 0.03563 0.41862 4.87805
31 1M13 HYF 0.008845 0.41577 4.87805
32 4OMJ 2TX 0.01967 0.40074 4.87805
33 4MNS 2AX 0.01308 0.42268 5.03145
34 5HCN DAO 0.009817 0.4194 5.36585
35 1IID NHM 0.01171 0.41876 5.36585
36 3R9V DXC 0.01258 0.41782 5.36585
37 2BJ4 OHT 0.006988 0.4055 5.36585
38 5C0C ARG GLN PHE GLY PRO ASP TRP ILE VAL ALA 0.0061 0.43705 6
39 3BZF VAL MET ALA PRO ARG ALA LEU LEU LEU 0.01799 0.40369 6.18557
40 5B4B LP5 0.005099 0.42424 6.34146
41 3R4Z GLA 0.02076 0.40389 6.34146
42 1WUB OTP 0.02718 0.40299 6.74157
43 3N2O AG2 0.008929 0.42324 6.82927
44 5JHD GLY ILE LEU GLY PHE VAL PHE THR LEU 0.02707 0.40035 6.82927
45 4X6F 3XU 0.007687 0.42648 7.31707
46 2I0G I0G 0.02027 0.41493 7.31707
47 4J26 EST 0.007129 0.41275 7.31707
48 1YYE 196 0.008379 0.40551 7.31707
49 4J24 EST 0.01084 0.40422 7.31707
50 3FAL REA 0.01411 0.40275 8.29268
51 2F67 12B 0.01037 0.41924 8.69565
52 4IGH FMN 0.04449 0.40636 8.78049
53 4IGH ORO 0.04449 0.40636 8.78049
54 4IGH 1EA 0.04449 0.40636 8.78049
55 3BRN SRO 0.0181 0.40683 9.55414
56 2OBD PCW 0.008021 0.41648 9.7561
57 2VWA PTY 0.02468 0.40462 13.8614
58 3KRO DST 0.008396 0.41008 14.1463
59 5L2J 6UL 0.004124 0.45787 16.0976
60 5L2J 70E 0.004385 0.45787 16.0976
61 4MA7 P2Z 0.01581 0.40852 16.0976
62 1UO5 PIH 0.01565 0.43273 23.5294
63 4DOL PLM 0.00005991 0.49181 43.4146
Pocket No.: 2; Query (leader) PDB : 4DOO; Ligand: DAO; 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: 4doo.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4DOO; Ligand: DAO; Similar sites found: 33
This union binding pocket(no: 3) in the query (biounit: 4doo.bio2) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5APJ 76E 0.01308 0.41226 0.97561
2 5NTW 98N 0.01695 0.40807 0.97561
3 3BQF SSM 0.01595 0.40936 2.06186
4 3MBG FAD 0.01264 0.4089 2.15827
5 4AIA ADK 0.0227 0.41161 3.19149
6 4RC8 STE 0.009824 0.4095 3.41463
7 3G9E RO7 0.02563 0.40273 3.90244
8 5C2H 4XU 0.02576 0.40152 3.90244
9 3KDU NKS 0.04848 0.40041 3.90244
10 1LEK GLU GLN TYR LYS PHE TYR SER VAL 0.04304 0.41292 4.0404
11 1FO0 ILE ASN PHE ASP PHE ASN THR ILE 0.01608 0.41887 4.31034
12 4QWT ACD 0.01751 0.40216 4.39024
13 3VRV YSD 0.03432 0.40815 4.87805
14 5L7G 6QE 0.01338 0.4032 4.87805
15 1FM9 9CR 0.007806 0.41071 5.36585
16 2QZT PLM 0.02064 0.40141 5.40541
17 3WYJ H78 0.03544 0.41682 5.85366
18 2Q2Y MKR 0.02325 0.40894 5.85366
19 2Q2Y ADP 0.0243 0.40894 5.85366
20 5U98 1KX 0.04254 0.40957 6.06061
21 3E8T UQ8 0.04689 0.4054 6.34146
22 4P6X HCY 0.02242 0.40449 6.34146
23 1U3R 338 0.006065 0.41194 7.31707
24 3G08 FEE 0.001943 0.47591 7.80488
25 4P42 PEE 0.01786 0.40033 7.80488
26 1U1B PAX 0.02411 0.4018 8.06452
27 1GNI OLA 0.04185 0.44617 8.29268
28 5AAV GW5 0.01703 0.42827 9.7561
29 4TUZ 36J 0.005228 0.41279 9.7561
30 4MGB XDH 0.00845 0.40534 9.7561
31 4MG7 27H 0.009047 0.40398 9.7561
32 2QA8 GEN 0.007697 0.403 9.7561
33 3LVW GSH 0.02878 0.40234 13.6585
Pocket No.: 4; Query (leader) PDB : 4DOO; Ligand: DAO; 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: 4doo.bio2) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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