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Receptor
PDB id Resolution Class Description Source Keywords
3FYS 2.5 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF DEGV, A FATTY ACID BINDING PROTEIN FROM BACILLUS SUBTILIS BACILLUS SUBTILIS FATTY ACID-BINDING EDD FOLD FATTY ACID-BINDING PROTEIN
Ref.: STRUCTURE OF A FATTY ACID-BINDING PROTEIN FROM BACILLUS SUBTILIS DETERMINED BY SULFUR-SAD PHASING USING IN-HOUSE CHROMIUM RADIATION ACTA CRYSTALLOGR.,SECT.D V. 65 440 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BR A:701;
A:702;
A:703;
A:704;
A:705;
A:706;
A:707;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
79.904 Br [Br-]
EDO A:601;
Invalid;
none;
submit data
62.068 C2 H6 O2 C(CO)...
PLM A:501;
Valid;
none;
submit data
256.424 C16 H32 O2 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3FYS 2.5 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF DEGV, A FATTY ACID BINDING PROTEIN FROM BACILLUS SUBTILIS BACILLUS SUBTILIS FATTY ACID-BINDING EDD FOLD FATTY ACID-BINDING PROTEIN
Ref.: STRUCTURE OF A FATTY ACID-BINDING PROTEIN FROM BACILLUS SUBTILIS DETERMINED BY SULFUR-SAD PHASING USING IN-HOUSE CHROMIUM RADIATION ACTA CRYSTALLOGR.,SECT.D V. 65 440 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 3FYS - PLM C16 H32 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 1205 families.
1 3FYS - PLM C16 H32 O2 CCCCCCCCCC....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 4X9X - OLA C18 H34 O2 CCCCCCCCC=....
2 1MGP - PLM C16 H32 O2 CCCCCCCCCC....
3 3FYS - PLM C16 H32 O2 CCCCCCCCCC....
4 5WOO - MYR C14 H28 O2 CCCCCCCCCC....
5 6B9I - D0G C17 H34 O2 CC[C@H](C)....
6 6ALW - BNV C15 H30 O2 CC[C@H](C)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PLM; 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 : 3FYS; Ligand: PLM; Similar sites found with APoc: 82
This union binding pocket(no: 1) in the query (biounit: 3fys.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 2WG9 OCA None
2 5OPJ AHR 1.5873
3 3RG9 WRA 1.66667
4 3K4Z CBI 1.7301
5 5FQK 6NT 1.85874
6 1WD4 AHR 1.90476
7 4B9E FAH 1.99336
8 3LHS SF8 2.02703
9 1NU4 MLA 2.06186
10 3BFV ADP 2.21402
11 5LNW RP5 2.22222
12 5ZRR 9J3 2.26415
13 1OYF MHN 2.47934
14 3G5S GSH 2.53968
15 2VL1 GLY GLY 2.74262
16 5NDB 8TW 2.8
17 5KJW 53C 2.85714
18 5IKR ID8 2.85714
19 5NLM IOS 2.85714
20 1W6F ISZ 2.8777
21 3EFS BTN 3.00429
22 4QBK 3NZ 3.09278
23 1ZTH ADP 3.10078
24 3TL1 JRO 3.14465
25 5C9P FUC 3.1746
26 5XLY C2E 3.20285
27 4B0T ADP 3.49206
28 5GOP FRU 3.49206
29 4YDU ADP 3.79747
30 1UYY BGC BGC 3.81679
31 3NZ1 3NY 3.83142
32 1C3M MAN MAN 4.08163
33 5Y4R C2E 4.13793
34 1LSH PLD 4.44444
35 4L77 CNL 4.44444
36 6E1Q CFA 4.7619
37 1KAR HSM 4.7619
38 1KR3 113 4.7619
39 2GJ5 VD3 4.93827
40 2YAJ 4HP 5.07937
41 3HYW DCQ 5.39683
42 4B1M FRU FRU 5.40541
43 4BJ8 BTN 5.55556
44 3WG3 A2G GAL NAG FUC 5.61798
45 6H8S FSZ 5.98007
46 2JBM SRT 6.03175
47 4RD0 GDP 6.03175
48 2CJU PHX 6.19469
49 5M8T 0TR 6.34921
50 1SBR VIB 6.5
51 3TUR 6CL 6.62021
52 6GSG RCO 6.66667
53 5ZMY TAR 6.6879
54 5FUI APY 6.81818
55 6FA4 D1W 6.93642
56 5U9J GER 7.10059
57 2RJH DCS 7.30159
58 3OID TCL 7.36434
59 43CA NPO 7.69231
60 5F90 GLA GAL BGC 5VQ 7.69231
61 5F90 GLA GAL 7.69231
62 2ET1 GLV 7.9602
63 4X5S AZM 8.25397
64 4G7A AZM 8.46774
65 5TZO 7V7 9.57447
66 5W7B MYR 9.92908
67 5L2R MLA 10.7937
68 2XG5 EC5 11.4679
69 2XG5 EC2 11.4679
70 3H0L ADP 11.7021
71 3IWD M2T 11.7647
72 4WO4 JLS 12
73 1F5F DHT 12.1951
74 2AGC DAO 12.963
75 5TFZ 7BC 14
76 1LNX URI 14.8148
77 1I7M PUT 14.9254
78 1I7M CG 14.9254
79 5HWV MBN 15.3846
80 6CGN DA 15.5556
81 2YC5 6BC 16.2281
82 6GNO XDI 16.2963
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