Receptor
PDB id Resolution Class Description Source Keywords
4NG2 2.41 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF LASR LBD-QSLA COMPLEX FROM PSEUDOMONAS PSEUDOMONAS AERUGINOSA QUORUM SENSING ANTIACTIVATOR TRANSCRIPTION REGULATOR
Ref.: QSIA DISRUPTS LASR DIMERIZATION IN ANTIACTIVATION O BACTERIAL QUORUM SENSING PROC.NATL.ACAD.SCI.USA V. 110 20765 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
OHN B:201;
A:201;
D:201;
C:201;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
297.39 C16 H27 N O4 CCCCC...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4NG2 2.41 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF LASR LBD-QSLA COMPLEX FROM PSEUDOMONAS PSEUDOMONAS AERUGINOSA QUORUM SENSING ANTIACTIVATOR TRANSCRIPTION REGULATOR
Ref.: QSIA DISRUPTS LASR DIMERIZATION IN ANTIACTIVATION O BACTERIAL QUORUM SENSING PROC.NATL.ACAD.SCI.USA V. 110 20765 2013
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 257 families.
1 4NG2 - OHN C16 H27 N O4 CCCCCCCCCC....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 222 families.
1 4NG2 - OHN C16 H27 N O4 CCCCCCCCCC....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 185 families.
1 4NG2 - OHN C16 H27 N O4 CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: OHN; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 OHN 1 1
2 3M5 1 1
3 HL0 0.672727 0.913043
4 HTF 0.672727 0.913043
5 HL6 0.589286 0.891304
6 HL4 0.527273 0.826087
7 HT5 0.424242 0.666667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4NG2; Ligand: OHN; Similar sites found: 124
This union binding pocket(no: 1) in the query (biounit: 4ng2.bio2) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1MID LAP 0.007729 0.42579 None
2 1C1L GAL BGC 0.01888 0.40779 None
3 3ZW0 FUC 0.03434 0.40284 None
4 4CQK PIO 0.03289 0.40222 None
5 4K55 H6P 0.003067 0.45408 1.6129
6 4XMF HSM 0.001528 0.47132 1.63043
7 3KFF ZBT 0.008941 0.43181 1.63043
8 3KFF XBT 0.008941 0.43181 1.63043
9 3OYW TDG 0.02779 0.40599 1.76991
10 1JA9 PYQ 0.02763 0.40205 2.17391
11 1Y7P RIP 0.0008573 0.48786 2.71739
12 2VDF OCT 0.00005588 0.52271 3.26087
13 1VPD TLA 0.01163 0.42911 3.26087
14 2W8Q SIN 0.01285 0.41911 3.26087
15 4KBA 1QM 0.01627 0.41383 3.26087
16 1OW4 2AN 0.002843 0.44731 3.53982
17 3MTX PGT 0.004638 0.40934 3.53982
18 4R29 SAM 0.02058 0.40465 3.53982
19 2VAR AMP 0.007318 0.42697 3.80435
20 1DL2 NAG 0.003824 0.41159 3.80435
21 3QRC SCR 0.002345 0.44941 3.82166
22 2Z6D FMN 0.006067 0.41147 3.84615
23 5IXG OTP 0.01253 0.40466 4.14201
24 1DTD GLU 0.01725 0.41668 4.42478
25 4FFG 0U8 0.02126 0.41211 4.42478
26 2WA4 069 0.01856 0.4031 4.42478
27 1C3X 8IG 0.03553 0.40247 4.42478
28 4BI7 PGA 0.02876 0.40116 4.42478
29 4DSU BZI 0.009631 0.43036 4.7619
30 3IHB GLU 0.01088 0.42562 5.30973
31 1A05 IPM 0.01613 0.4201 5.30973
32 1ZGS XMM 0.01784 0.41515 5.30973
33 4OCT AKG 0.01799 0.40756 5.30973
34 4MOB ADP 0.003226 0.4582 5.97826
35 2HI4 BHF 0.00591 0.41549 5.97826
36 1F52 ADP 0.01259 0.41128 5.97826
37 2IF8 ADP 0.03203 0.40274 5.97826
38 3HCH RSM 0.003832 0.45416 6.16438
39 2QL9 CIT 0.003748 0.45173 6.18557
40 1JL0 PUT 0.00233 0.47515 6.19469
41 1I7M PUT 0.002419 0.47442 6.19469
42 2CYB TYR 0.001866 0.47175 6.19469
43 3DZ6 PUT 0.004147 0.45841 6.19469
44 1H3F TYE 0.003723 0.45204 6.19469
45 4TW7 37K 0.001503 0.42207 6.19469
46 1ZNY GDP 0.02926 0.40481 6.19469
47 4WVW SLT 0.00913 0.42415 6.25
48 3QUG GIX 0.01079 0.42292 6.34921
49 3ZJX BOG 0.01517 0.42294 6.52174
50 2WKQ FMN 0.009664 0.40251 6.52174
51 4FE2 ADP 0.02096 0.40052 6.52174
52 2Z6C FMN 0.008534 0.4049 6.97674
53 4WOE ADP 0.000694 0.49304 7.07965
54 3B6O TMP 0.009193 0.43118 7.07965
55 1VBH PEP 0.0288 0.40689 7.07965
56 2Y2B AH0 0.02808 0.4063 7.07965
57 3B12 FAH 0.02766 0.40613 7.07965
58 3KYF 5GP 5GP 0.002895 0.44692 7.35931
59 3CBC DBS 0.006264 0.44704 7.6087
60 2PYW SR1 0.02127 0.41341 7.6087
61 1ZY5 ANP 0.007898 0.41336 7.6087
62 2FYF PLP 0.02093 0.40824 7.6087
63 1QPR PHT 0.02857 0.40535 7.6087
64 1QKQ MAN 0.0001999 0.50343 7.74648
65 3BRN SRO 0.01123 0.42787 7.9646
66 3E0M SER HIS MET ALA GLU ILE 0.01355 0.41788 7.9646
67 3SAO DBH 0.002685 0.45988 8.125
68 5D9G GLU ASN LEU TYR PHE GLN 0.006463 0.43425 8.15217
69 2D6M LBT 0.00221 0.43843 8.1761
70 4EXO PYR 0.02389 0.41727 8.21918
71 4A91 GLU 0.019 0.40953 8.69565
72 1D8C GLV 0.01004 0.41864 8.84956
73 1OIK AKG 0.01909 0.41361 8.84956
74 1P7T PYR 0.01368 0.41263 8.84956
75 1U1J MET 0.04003 0.40177 8.84956
76 4B9E FAH 0.03072 0.40893 8.9701
77 2UXR ICT 0.03126 0.4033 9.23913
78 5U98 1KX 0.004061 0.43493 9.73451
79 4GLW NMN 0.01318 0.41121 9.73451
80 2CM4 RCL 0.005469 0.40685 9.73451
81 1KDK DHT 0.004778 0.40619 9.73451
82 3KYG 5GP 5GP 0.01245 0.40421 9.73451
83 2YY7 NAD 0.007457 0.40082 9.73451
84 1S9D AFB 0.02155 0.40365 9.78261
85 2XMY CDK 0.02723 0.40051 9.78261
86 4D1J DGJ 0.0229 0.40661 10.3261
87 5KEW 6SB 0.01631 0.41835 10.4167
88 5XLY C2E 0.007382 0.41112 10.5263
89 2CYC TYR 0.001782 0.47139 10.6195
90 4IAW LIZ 0.003338 0.44385 10.6195
91 4JN6 OXL 0.01278 0.41825 10.6195
92 4OYA 1VE 0.02148 0.40518 11.413
93 2YKL NLD 0.01301 0.4106 11.5044
94 4GJY OGA 0.02219 0.41055 11.5044
95 4IRX INS 0.01569 0.41051 11.5044
96 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.01564 0.4067 11.5044
97 2JDR L20 0.01564 0.4067 11.5044
98 5H2U 1N1 0.01012 0.40491 12.3894
99 3H0L ADP 0.009863 0.42491 13.587
100 1Q11 TYE 0.0006764 0.49019 14.1593
101 2PNC CLU 0.03306 0.40066 14.1593
102 1A78 TDG 0.01953 0.40668 14.1791
103 1RYD GLC 0.03005 0.40627 14.6739
104 5EFW FMN 0.008053 0.40602 15
105 5EW9 5VC 0.04502 0.4049 15.0442
106 4UBT 3G6 0.01808 0.40007 15.0442
107 4YVN EBS 0.01536 0.42115 15.9292
108 5U83 ZN8 0.02917 0.40489 15.9292
109 3OJI PYV 0.004565 0.41348 16.8142
110 1OPB RET 0.009713 0.40241 16.8142
111 4Z3E GAL NGA GLA BGC GAL 0.008124 0.43047 17.6991
112 5L2J 6UL 0.007231 0.42718 17.9348
113 5L2J 70E 0.007721 0.42718 17.9348
114 5EK3 5PK 0.01446 0.41644 18.5841
115 1IT7 GUN 0.01938 0.40595 18.5841
116 4H2X G5A 0.00868 0.40457 18.5841
117 2QHV OC9 0.01542 0.41502 19.469
118 1NW4 IMH 0.02308 0.40607 19.469
119 2QHS OCA 0.01939 0.40594 19.469
120 1FX8 BOG 0.02344 0.40415 19.469
121 2J5B TYE 0.0005974 0.50154 23.8938
122 3JQ3 ADP 0.005492 0.43315 23.913
123 4DXD 9PC 0.005054 0.41156 24.7788
124 1NVM OXL 0.01148 0.42238 26.6304
Pocket No.: 2; Query (leader) PDB : 4NG2; Ligand: OHN; Similar sites found: 38
This union binding pocket(no: 2) in the query (biounit: 4ng2.bio4) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1O6B ADP 0.007856 0.42675 2.36686
2 3W68 4PT 0.0268 0.40173 3.26087
3 2HK9 SKM 0.01798 0.41263 4.34783
4 5JP0 BGC 0.02491 0.40704 4.42478
5 4D4U FUC GAL 0.02203 0.40321 4.42478
6 2YMZ LAT 0.01622 0.41227 4.61538
7 5AHS SIN 0.02249 0.4088 4.8913
8 2IUW AKG 0.0198 0.40647 4.8913
9 4L80 OXL 0.01882 0.40119 5.30973
10 3ZPG 5GP 0.006976 0.43082 6.19469
11 1I1Q TRP 0.02003 0.40622 6.19469
12 1Y42 TYR 0.01246 0.42119 7.06522
13 1QY1 PRZ 0.002403 0.41146 7.9646
14 5DEY 59T 0.01996 0.40475 7.9646
15 1LSH PLD 0.007019 0.40497 8.15217
16 2GPT SKM 0.02585 0.40471 8.15217
17 3B6R ADP 0.005809 0.41628 8.69565
18 4MLM TLA 0.03042 0.40254 8.69565
19 3A16 PXO 0.01307 0.41382 8.84956
20 4PBG BGP 0.02621 0.40029 8.84956
21 4AZC NGW 0.02838 0.40513 9.73451
22 1RZU ADP 0.01996 0.40231 9.73451
23 1U6R ADP 0.007137 0.40858 9.78261
24 4IPN 1FT 0.01831 0.40037 10.3261
25 3O0W MAN MAN MAN GLC 0.02193 0.40028 10.6195
26 4TS1 TYR 0.02207 0.40828 11.413
27 5UC9 MYR 0.02294 0.40323 11.5044
28 4IGH FMN 0.03268 0.4027 15.0442
29 4IGH ORO 0.03268 0.4027 15.0442
30 4IGH 1EA 0.03268 0.4027 15.0442
31 1GT4 UNA 0.01066 0.4042 15.9292
32 3KV5 OGA 0.02425 0.40202 15.9292
33 3ETG GWD 0.01135 0.40295 16.8142
34 4XIZ LPP 0.009372 0.40338 17.1429
35 4S00 AKR 0.01806 0.41319 18.5841
36 1DZK PRZ 0.01471 0.40126 22.9299
37 5A0U CHT 0.02286 0.40331 27.4336
38 5LRT ADP 0.004204 0.40851 28.3186
Pocket No.: 3; Query (leader) PDB : 4NG2; Ligand: OHN; Similar sites found: 15
This union binding pocket(no: 3) in the query (biounit: 4ng2.bio3) has 22 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4RFR RHN 0.002537 0.41258 3.80435
2 1Z03 OCH 0.02336 0.40378 4.42478
3 3Q8G PEE 0.008532 0.42915 6.19469
4 2HZQ STR 0.02666 0.40358 7.9646
5 2PVF ACP 0.004527 0.41765 8.84956
6 4QYN RTL 0.004509 0.41042 8.84956
7 2WSB NAD 0.01077 0.41507 9.73451
8 1KQW RTL 0.006747 0.40617 9.73451
9 5LGA 6VH 0.01641 0.40062 10.8696
10 1ULE GLA GAL NAG 0.02073 0.40065 11.3333
11 4AIA ADK 0.01762 0.41984 12.234
12 4BVA T3 0.008181 0.41859 13.2743
13 5TVM PUT 0.0188 0.40795 14.1176
14 3WG3 A2G GAL NAG FUC 0.02132 0.40748 14.1593
15 2VFT SOR 0.01898 0.40012 19.469
Pocket No.: 4; Query (leader) PDB : 4NG2; Ligand: OHN; Similar sites found: 14
This union binding pocket(no: 4) in the query (biounit: 4ng2.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3NNT DQA 0.01613 0.40843 0.543478
2 3UDZ ADP 0.008737 0.4029 4.34783
3 3ZGJ RMN 0.02062 0.41135 4.42478
4 3AIH BMA MAN MAN 0.02593 0.40779 4.83871
5 4M7F BM3 0.04089 0.40311 5.30973
6 2B4B B33 0.02092 0.40828 5.84795
7 4G8R 96P 0.02682 0.40562 6.19469
8 1A27 EST 0.01218 0.40314 6.19469
9 4FE2 AIR 0.02177 0.40197 6.52174
10 2D4V FLC 0.00951 0.42418 7.6087
11 1SZO CAX 0.01622 0.41845 7.9646
12 2J3M PRI 0.004746 0.40169 12.3894
13 4JYM KKN 0.01183 0.40298 14.6739
14 4LRJ ANP 0.005843 0.41782 19.0217
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