Receptor
PDB id Resolution Class Description Source Keywords
4IA6 1.8 Å NON-ENZYME: IMMUNE HYDRATASE FROM LACTOBACILLUS ACIDOPHILUS IN A LIGAND BOUND F LAH) LACTOBACILLUS ACIDOPHILUS CONJUGATED LINOLEIC ACID CLA MCRA ROSSMANN FOLD FAD BINDHYDRATASE FATTY ACID IMMUNE SYSTEM
Ref.: CRYSTAL STRUCTURE ANALYSIS OF A FATTY ACID DOUBLE-B HYDRATASE FROM LACTOBACILLUS ACIDOPHILUS ACTA CRYSTALLOGR.,SECT.D V. 69 648 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MRD A:601;
Invalid;
none;
submit data
118.174 C6 H14 O2 C[C@H...
PO4 B:612;
B:608;
A:610;
A:616;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
94.971 O4 P [O-]P...
MPD A:611;
A:603;
B:601;
A:602;
B:611;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
118.174 C6 H14 O2 C[C@@...
GOL A:612;
A:604;
B:606;
A:606;
B:604;
A:607;
B:605;
B:609;
A:605;
A:613;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MES A:615;
B:602;
B:603;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
195.237 C6 H13 N O4 S C1COC...
NO3 B:610;
Invalid;
none;
submit data
62.005 N O3 [N+](...
NA A:609;
A:614;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
K A:617;
B:613;
Part of Protein;
Part of Protein;
none;
none;
submit data
39.098 K [K+]
TRS B:607;
Invalid;
none;
submit data
122.143 C4 H12 N O3 C(C(C...
EIC A:608;
Valid;
none;
submit data
280.445 C18 H32 O2 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4IA6 1.8 Å NON-ENZYME: IMMUNE HYDRATASE FROM LACTOBACILLUS ACIDOPHILUS IN A LIGAND BOUND F LAH) LACTOBACILLUS ACIDOPHILUS CONJUGATED LINOLEIC ACID CLA MCRA ROSSMANN FOLD FAD BINDHYDRATASE FATTY ACID IMMUNE SYSTEM
Ref.: CRYSTAL STRUCTURE ANALYSIS OF A FATTY ACID DOUBLE-B HYDRATASE FROM LACTOBACILLUS ACIDOPHILUS ACTA CRYSTALLOGR.,SECT.D V. 69 648 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 199 families.
1 4IA6 - EIC C18 H32 O2 CCCCCC=C/C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 65 families.
1 4IA6 - EIC C18 H32 O2 CCCCCC=C/C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 43 families.
1 4IA6 - EIC C18 H32 O2 CCCCCC=C/C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: EIC; Similar ligands found: 45
No: Ligand ECFP6 Tc MDL keys Tc
1 EIC 1 1
2 LNL 0.767442 0.913043
3 VCA 0.725 0.956522
4 ELA 0.725 0.956522
5 NER 0.725 0.956522
6 PAM 0.725 0.956522
7 OLA 0.725 0.956522
8 ACD 0.714286 1
9 MYZ 0.7 0.913043
10 ODD 0.674419 1
11 STE 0.538462 0.913043
12 DCR 0.538462 0.913043
13 11A 0.538462 0.913043
14 KNA 0.538462 0.913043
15 TDA 0.538462 0.913043
16 MYR 0.538462 0.913043
17 F15 0.538462 0.913043
18 PLM 0.538462 0.913043
19 DAO 0.538462 0.913043
20 DKA 0.538462 0.913043
21 F23 0.538462 0.913043
22 RCL 0.537037 0.846154
23 LM8 0.535714 0.958333
24 T25 0.526316 0.741935
25 OCA 0.512821 0.913043
26 EPA 0.510638 0.869565
27 10Y 0.509091 0.677419
28 10X 0.509091 0.677419
29 ODT 0.5 0.869565
30 SHV 0.487179 0.869565
31 EAH 0.47541 0.884615
32 243 0.473684 0.884615
33 DJ3 0.46875 0.741935
34 KTC 0.466667 0.807692
35 6NA 0.461538 0.826087
36 AZ1 0.459459 0.653846
37 OCR 0.457627 0.884615
38 1AG 0.448276 0.647059
39 3X1 0.434783 0.826087
40 EOD 0.423077 0.709677
41 HXA 0.416667 0.782609
42 T24 0.403226 0.807692
43 OLB 0.4 0.647059
44 MVC 0.4 0.647059
45 OLC 0.4 0.647059
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4IA6; Ligand: EIC; Similar sites found: 115
This union binding pocket(no: 1) in the query (biounit: 4ia6.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3TDC 0EU 0.0003725 0.48426 1.18443
2 3BEJ MUF 0.01667 0.41843 1.68067
3 1RX0 2MC 0.004392 0.45352 1.78117
4 2P1C GG3 0.0009289 0.49791 1.79487
5 2OFV 242 0.04161 0.40252 1.80505
6 2C0U FAD NBT 0.02331 0.42358 1.82232
7 3BQD DAY 0.01443 0.42177 1.96078
8 4P6X HCY 0.01712 0.41481 1.96078
9 4UCC ZKW 0.001591 0.41034 2.14592
10 4FC7 COA 0.04305 0.41673 2.16606
11 4FC7 NAP 0.04305 0.41673 2.16606
12 3G9E RO7 0.03073 0.4185 2.21402
13 1QM5 PLP 0.02118 0.43407 2.36887
14 2RHO GDP 0.009609 0.42021 2.46154
15 2RHO GSP 0.02627 0.4099 2.46154
16 1MGP PLM 0.004344 0.4523 2.55591
17 2BIF BOG 0.02501 0.40168 2.55864
18 4DV8 0LX 0.03298 0.41432 2.6616
19 1VPV PLM 0.008805 0.43551 2.66667
20 4KIB SAH 0.02924 0.40014 2.70728
21 1ATL 0QI 0.007519 0.438 2.9703
22 3KO0 TFP 0.008375 0.41764 2.9703
23 5FQK 6NT 0.005448 0.40662 2.97398
24 2Q2Y ADP 0.01021 0.47394 2.99728
25 2Q2Y MKR 0.01021 0.47394 2.99728
26 4OAS 2SW 0.0003258 0.40787 3.125
27 4P42 PEE 0.0236 0.41173 3.16456
28 5N7O 69Y 0.02202 0.40602 3.16742
29 1NJF ADP 0.01464 0.41295 3.2
30 1NJF AGS 0.01754 0.41229 3.2
31 3QCJ NX4 0.0286 0.40946 3.22581
32 2Z7I 742 0.001489 0.51862 3.23529
33 4J7Q B7N 0.03135 0.42144 3.3033
34 4IS0 1R4 0.0141 0.42315 3.3195
35 4XSU GLC 0.014 0.42712 3.38409
36 4XSU UDP 0.014 0.42712 3.38409
37 1CT9 GLN 0.007399 0.41593 3.4358
38 5TUZ 7L6 0.01838 0.42989 3.44828
39 5TUZ SAM 0.01838 0.42989 3.44828
40 3LE7 ADE 0.009626 0.40287 3.44828
41 1X0P FAD 0.01785 0.40113 3.4965
42 4DXJ 0M9 0.04941 0.40357 3.59116
43 2F2G HMH 0.01196 0.40076 3.61991
44 5KAU RHQ 0.002553 0.45869 3.63636
45 1H9G COA MYR 0.00759 0.44621 3.7037
46 3OV6 MK0 0.005292 0.45723 3.77834
47 3O76 GTB 0.005395 0.43842 3.82775
48 2O1V ADP 0.01718 0.40649 3.89171
49 2HHP FLC 0.01625 0.43616 3.96226
50 4ORM FMN 0.00003123 0.61636 3.99003
51 4ORM 2V6 0.00003123 0.61636 3.99003
52 4ORM ORO 0.00003123 0.61636 3.99003
53 5G41 AP5 0.01937 0.43805 4.03587
54 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.01343 0.4122 4.08163
55 2WPX ACO 0.02295 0.41034 4.12979
56 1D1G MTX 0.01072 0.41839 4.16667
57 2I0G I0G 0.005722 0.47584 4.28016
58 5X80 SAL 0.001543 0.44609 4.375
59 3ANP DCC 0.03986 0.40305 4.41176
60 3ANP DAO 0.03663 0.40017 4.41176
61 2GBB CIT 0.001121 0.46159 4.48718
62 3LSJ COA PLM 0.01563 0.42186 4.54545
63 3LSJ PLM COA 0.03979 0.40371 4.54545
64 4M7V RAR 0.006886 0.46346 4.57143
65 2Z9I GLY ALA THR VAL 0.00337 0.42175 4.62963
66 4RW3 SHV 0.0172 0.40726 4.63576
67 3VHZ L2P GLC MAN SGA 0.01435 0.44733 4.73773
68 2OBD PCW 0.03231 0.41188 5.04202
69 1MO9 FAD 0.02985 0.44438 5.16252
70 1MO9 KPC 0.04907 0.43178 5.16252
71 1UKZ AMP 0.02118 0.40851 5.41872
72 2FAV APR 0.02622 0.41369 5.55556
73 2CNT COA 0.03643 0.40565 5.625
74 4QGE 35O 0.01432 0.4087 5.62852
75 4TMK T5A 0.04883 0.40803 5.6338
76 3H0A D30 0.01339 0.43249 5.70175
77 3H0A 9RA 0.02697 0.40021 5.70175
78 5UGW GSH 0.003718 0.45148 5.71429
79 1DL5 SAH 0.008761 0.43821 5.99369
80 3KDU NKS 0.008708 0.46382 6.13718
81 2YLD CMO 0.008237 0.4036 6.29921
82 1FM9 570 0.01711 0.42728 6.30252
83 1BZL GCG 0.01509 0.45981 6.3786
84 4UMJ BFQ 0.003911 0.42934 6.41892
85 5JO1 6LM 0.007665 0.43185 6.48649
86 1S8G DAO 0.004567 0.43518 6.61157
87 4FZV SAM 0.02584 0.40162 6.69456
88 4EKQ NPO 0.003394 0.44066 6.95187
89 3B9Z CO2 0.006661 0.42028 7.2165
90 2QHD DAO 0.03821 0.42657 7.37705
91 3SVJ 4LI 0.009342 0.43311 7.38916
92 2PRG BRL 0.01476 0.41762 7.95455
93 1YMT DR9 0.03907 0.40642 8.13008
94 5UIU 8CG 0.04865 0.40161 8.35913
95 3S0E EOL 0.007364 0.42358 8.40336
96 3AQT RCO 0.008658 0.40053 9.38776
97 4LWU 20U 0.0005464 0.40225 9.41177
98 3NMV PYV 0.004597 0.43828 9.5679
99 1LNX URI 0.005224 0.40989 9.87654
100 4MKF AP5 0.01653 0.43847 10.1382
101 5G3N X28 0.002095 0.46154 10.2362
102 5KZV HCD 0.003025 0.43727 11.0236
103 1XRO LEU 0.02985 0.41801 11.6041
104 1SR7 MOF 0.006547 0.44921 13.1274
105 4OGN 2U5 0.002632 0.45832 13.3333
106 1GHE ACO 0.03019 0.41044 13.5593
107 2E2R 2OH 0.003756 0.47181 14.3443
108 3WCA FPS 0.03067 0.41491 14.7945
109 1LRI CLR 0.01451 0.41574 15.3061
110 3JRS A8S 0.01523 0.41809 16.3462
111 4RJD TFP 0.005528 0.42173 18.1818
112 1CMC SAM 0.04095 0.40564 19.2308
113 3R1V AZB 0.004374 0.44775 22.8346
114 2CB8 MYA 0.005106 0.40944 26.4368
115 1M2Z BOG 0.00496 0.44872 47.619
Feedback