Receptor
PDB id Resolution Class Description Source Keywords
2FQO 1.87 Å EC: 4.4.1.21 CRYSTAL STRUCTURE OF B. SUBTILIS LUXS IN COMPLEX WITH (2S)-2 [(2R,3R)-2,3-DIHYDROXY-3-N- HYDROXYCARBAMOYL-PROPYLMERCAPTOA CID BACILLUS SUBTILIS LUXS QUORUM SENSING LYASE
Ref.: DESIGN AND SYNTHESIS OF SUBSTRATE AND INTERMEDIATE INHIBITORS OF S-RIBOSYLHOMOCYSTEINASE J.MED.CHEM. V. 49 3003 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CO A:701;
Part of Protein;
none;
submit data
58.933 Co [Co+2...
HYI A:703;
Valid;
none;
Ki = 0.37 uM
268.287 C8 H16 N2 O6 S C(CSC...
SO4 A:702;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2FQO 1.87 Å EC: 4.4.1.21 CRYSTAL STRUCTURE OF B. SUBTILIS LUXS IN COMPLEX WITH (2S)-2 [(2R,3R)-2,3-DIHYDROXY-3-N- HYDROXYCARBAMOYL-PROPYLMERCAPTOA CID BACILLUS SUBTILIS LUXS QUORUM SENSING LYASE
Ref.: DESIGN AND SYNTHESIS OF SUBSTRATE AND INTERMEDIATE INHIBITORS OF S-RIBOSYLHOMOCYSTEINASE J.MED.CHEM. V. 49 3003 2006
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1JVI - RHC C9 H17 N O6 S C(CSC[C@@H....
2 2FQT Ki = 0.72 uM H1D C8 H16 N2 O6 S C(CSC[C@H]....
3 2FQO Ki = 0.37 uM HYI C8 H16 N2 O6 S C(CSC[C@@H....
4 1YCL - KRI C9 H17 N O6 S C(CSC[C@H]....
5 1JQW - HCS C4 H9 N O2 S C(CS)[C@@H....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1JVI - RHC C9 H17 N O6 S C(CSC[C@@H....
2 2FQT Ki = 0.72 uM H1D C8 H16 N2 O6 S C(CSC[C@H]....
3 2FQO Ki = 0.37 uM HYI C8 H16 N2 O6 S C(CSC[C@@H....
4 1YCL - KRI C9 H17 N O6 S C(CSC[C@H]....
5 1JQW - HCS C4 H9 N O2 S C(CS)[C@@H....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1VJE - MSE C5 H11 N O2 Se C[Se]CC[C@....
2 1JVI - RHC C9 H17 N O6 S C(CSC[C@@H....
3 2FQT Ki = 0.72 uM H1D C8 H16 N2 O6 S C(CSC[C@H]....
4 2FQO Ki = 0.37 uM HYI C8 H16 N2 O6 S C(CSC[C@@H....
5 1YCL - KRI C9 H17 N O6 S C(CSC[C@H]....
6 1JQW - HCS C4 H9 N O2 S C(CS)[C@@H....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: HYI; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 HYI 1 1
2 H1D 1 1
3 KRI 0.62 0.693878
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2FQO; Ligand: HYI; Similar sites found: 78
This union binding pocket(no: 1) in the query (biounit: 2fqo.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO4 PIH 0.003787 0.47 None
2 1UO5 PIH 0.02387 0.43512 None
3 1C1L GAL BGC 0.01648 0.41556 None
4 2IYG FMN 0.003706 0.41322 None
5 1NU4 MLA 0.04849 0.41035 None
6 2O66 FLC 0.01393 0.4082 None
7 4IAW LIZ 0.02189 0.40724 None
8 1R6D DAU 0.004955 0.40545 None
9 3F8C HT1 0.01745 0.40386 None
10 2W3L DRO 0.04465 0.40584 2.08333
11 3S9K CIT 0.0009361 0.50237 2.54237
12 2VDJ HSE 0.01657 0.42149 2.54777
13 1SS4 GSH 0.006869 0.47147 2.61438
14 3R51 MMA 0.01878 0.42536 3.18471
15 4K30 NLG 0.0069 0.407 3.18471
16 2Z9V PXM 0.01186 0.40639 3.18471
17 2FGQ MLT 0.0263 0.40451 3.18471
18 4K55 H6P 0.01156 0.42477 3.22581
19 3BY8 MLT 0.02316 0.40851 3.52113
20 2ZWS PLM 0.01178 0.45244 3.82166
21 4COQ SAN 0.02013 0.40605 3.82166
22 4RJK PYR 0.03312 0.42705 4.4586
23 2Q8H TF4 0.02134 0.4225 4.4586
24 1ZNY GDP 0.0144 0.42099 4.4586
25 4E28 9MZ 0.01164 0.41697 4.4586
26 2FOI JPA 0.009396 0.40162 4.4586
27 1ULE GLA GAL NAG 0.02171 0.41567 4.66667
28 1SQ5 PAU 0.005377 0.42107 5.09554
29 2B7N NTM 0.01265 0.41006 5.09554
30 1W3R PYR 0.03021 0.40854 5.09554
31 2OFE NAG 0.01225 0.41595 5.6338
32 3ZPG 5GP 0.003718 0.46148 5.73248
33 1PEA ACM 0.004258 0.45058 5.73248
34 2JFV FLC 0.01247 0.4156 5.73248
35 1QO0 BMD 0.01751 0.40883 5.73248
36 3F81 STT 0.03301 0.40662 5.73248
37 3TKA CTN 0.005554 0.467 6.05187
38 1Y2W NAG 0.009328 0.42137 6.33803
39 1GJW GLC 0.001702 0.46228 6.36943
40 1GJW MAL 0.001439 0.43427 6.36943
41 2QCX PF1 0.003719 0.43354 6.36943
42 2IMP NAI 0.01146 0.40651 6.36943
43 2Y6P CTP 0.008167 0.40406 6.36943
44 4NAO AKG 0.01791 0.41383 7.00637
45 2XI7 XI7 0.04251 0.40099 7.00637
46 1Z44 NPO 0.02572 0.43329 7.64331
47 4JWX 1N4 0.01457 0.40256 7.64331
48 2V5E SCR 0.004167 0.46778 7.92079
49 1YOA FMN 0.003781 0.48017 8.28025
50 2V57 PRL 0.01997 0.41584 8.28025
51 3QV9 QV7 0.01989 0.40134 8.28025
52 4M5P MLA 0.002897 0.47623 8.9172
53 1T0S BML 0.004932 0.44744 8.9172
54 2Q37 3AL 0.00592 0.42463 8.9172
55 4M5P 23W 0.02807 0.41012 8.9172
56 4N7C AEF 0.01169 0.42266 9.55414
57 4M51 BEZ 0.02272 0.41469 9.55414
58 2NCD ADP 0.005363 0.42653 10.1911
59 1WGC SIA GAL BGC 0.03316 0.41934 10.1911
60 3JQ3 ADP 0.01028 0.40005 10.1911
61 4DN8 BMA 0.00886 0.42239 11.5385
62 4JCA CIT 0.0009065 0.50319 11.976
63 2C31 ADP 0.008491 0.40795 12.1019
64 2C31 TZD 0.008808 0.40795 12.1019
65 1Y7P RIP 0.003137 0.44299 12.7389
66 1WRA PC 0.01797 0.41377 12.7389
67 1RZM E4P 0.02963 0.40339 12.7389
68 3P7I P7I 0.0162 0.40058 12.7389
69 1TUV VK3 0.00846 0.44318 13.1579
70 2XDQ MGX 0.01502 0.43037 13.3758
71 1Y75 NAG 0.009257 0.40628 14.4068
72 3QDY CBS 0.005311 0.4389 14.6853
73 3QDT A2G GAL 0.02076 0.41663 14.6853
74 3QDY A2G GAL 0.02202 0.41537 14.6853
75 1O9U ADZ 0.02622 0.41786 17.1975
76 4F4S EFO 0.005531 0.42055 21.0526
77 1Y1A GSH 0.004241 0.48029 24.2038
78 1J6W MET 0.0002963 0.51212 47.7707
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