Receptor
PDB id Resolution Class Description Source Keywords
4GCS 1.87 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF E. COLI OMPF PORIN IN COMPLEX WITH ERTA ESCHERICHIA COLI BETA-BARREL PROTEIN-DRUG COMPLEX TRIMER NON-SPECIFIC CHANERTAPENEM BINDING OUTER MEMBRANE MEMBRANE PROTEIN-ANTIBIOCOMPLEX
Ref.: THE BINDING OF ANTIBIOTICS IN OMPF PORIN. STRUCTURE V. 21 76 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1RG A:401;
B:401;
Valid;
Valid;
none;
none;
submit data
477.531 C22 H27 N3 O7 S C[C@@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4GCS 1.87 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF E. COLI OMPF PORIN IN COMPLEX WITH ERTA ESCHERICHIA COLI BETA-BARREL PROTEIN-DRUG COMPLEX TRIMER NON-SPECIFIC CHANERTAPENEM BINDING OUTER MEMBRANE MEMBRANE PROTEIN-ANTIBIOCOMPLEX
Ref.: THE BINDING OF ANTIBIOTICS IN OMPF PORIN. STRUCTURE V. 21 76 2013
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 4GCS - 1RG C22 H27 N3 O7 S C[C@@H]1[C....
2 4GCQ - 0JM C17 H20 N2 O6 S CC1([C@@H]....
3 4GCP - AIC C16 H19 N3 O4 S CC1([C@@H]....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 4GCS - 1RG C22 H27 N3 O7 S C[C@@H]1[C....
2 4GCQ - 0JM C17 H20 N2 O6 S CC1([C@@H]....
3 4GCP - AIC C16 H19 N3 O4 S CC1([C@@H]....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 4GCS - 1RG C22 H27 N3 O7 S C[C@@H]1[C....
2 4GCQ - 0JM C17 H20 N2 O6 S CC1([C@@H]....
3 4GCP - AIC C16 H19 N3 O4 S CC1([C@@H]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 1RG; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 1RG 1 1
2 MER 0.604396 0.806452
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4GCS; Ligand: 1RG; Similar sites found: 85
This union binding pocket(no: 1) in the query (biounit: 4gcs.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1BTN I3P 0.007134 0.47109 None
2 1UO5 PIH 0.03717 0.4235 None
3 4F4S EFO 0.006169 0.41774 None
4 2NVK NAP 0.0152 0.40104 1.46628
5 1Z6K OAA 0.003509 0.41561 1.70648
6 1DXY COI 0.03528 0.41048 1.8018
7 1A5Z OXM 0.0004657 0.49688 1.88088
8 3UDG TMP 0.03688 0.40947 1.99336
9 1KC7 PPR 0.01708 0.41408 2.05279
10 1O9U ADZ 0.03086 0.41349 2.05279
11 3IHB TRS 0.0325 0.4511 2.34604
12 1V5F FAD 0.03176 0.40999 2.34604
13 1V5F TPP 0.03176 0.40999 2.34604
14 1ZFJ IMP 0.01618 0.40881 2.34604
15 3IHB GLU 0.02898 0.40314 2.34604
16 4Q3F TLA 0.005594 0.43073 2.5641
17 3TKA CTN 0.001921 0.49429 2.6393
18 2ZWS PLM 0.01276 0.44975 2.6393
19 3IB9 BTN 0.01805 0.41586 2.6393
20 1YHM AHD 0.01151 0.41113 2.6393
21 1P9B HDA 0.02 0.4005 2.6393
22 1ULE GLA GAL NAG 0.01317 0.42566 2.66667
23 2R00 OEG 0.001846 0.45977 2.67857
24 3I6B KDO 0.008184 0.41251 2.77778
25 4RJK PYR 0.02532 0.43296 3.22581
26 1SS4 CIT 0.003502 0.49399 3.26797
27 1SS4 GSH 0.003085 0.48902 3.26797
28 2YD6 FLC 0.02839 0.42457 3.30189
29 1NF8 BOG 0.009266 0.42668 3.38164
30 4F8L GAL 0.009053 0.45811 3.44828
31 1V6A TRE 0.006493 0.42208 3.61446
32 3K8L CEY 0.006928 0.41291 3.81232
33 2QIA U20 0.007814 0.40032 3.81679
34 1NXJ GLV 0.001824 0.43459 3.82514
35 2Q3M MLA 0.02314 0.41996 3.98773
36 1QRD DQN 0.02757 0.4098 4.0293
37 3EYK EYK 0.004407 0.43545 4.06977
38 1UFY MLI 0.003438 0.44036 4.09836
39 3K3G MMU 0.009564 0.4121 4.11765
40 4A6F SEP 0.04338 0.4123 4.16667
41 1I0Z OXM 0.04349 0.40575 4.2042
42 1WRA PC 0.02982 0.40255 4.22078
43 3QDT A2G GAL 0.009922 0.43173 4.8951
44 3QDY A2G GAL 0.01001 0.43153 4.8951
45 3QDV A2G 0.01675 0.42719 4.8951
46 3QDV NDG 0.01551 0.41607 4.8951
47 3QDY CBS 0.0292 0.40299 4.8951
48 1TV5 ORO 0.002231 0.40994 4.98534
49 2Q1A 2KT 0.02229 0.40328 5.11945
50 1NU4 MLA 0.03139 0.42767 5.15464
51 2CW6 3HG 0.009673 0.43943 5.36913
52 2PAR TMP 0.00433 0.40156 5.47264
53 3GF2 SAL 0.0166 0.42071 5.47945
54 3I7S PYR 0.03264 0.40616 5.47945
55 1B74 DGN 0.02293 0.41378 5.51181
56 3H86 AP5 0.003357 0.40811 5.72917
57 1HQL GLA MBG 0.004633 0.44091 5.83658
58 4N69 SER 0.004686 0.43424 5.94406
59 4JCA CIT 0.03977 0.41436 5.98802
60 1LTH FBP 0.008301 0.42292 6.26959
61 1JN2 SFP 0.002561 0.51524 6.32911
62 1WGC SIA GAL BGC 0.0448 0.41154 6.43275
63 4B16 NAG 0.01476 0.43758 6.76692
64 2NLI FMN 0.001052 0.42867 7.33138
65 2NLI LAC 0.001052 0.42867 7.33138
66 3VCA PRO 0.01357 0.40551 7.33138
67 5E65 5N6 GAL 0.0006846 0.42844 7.83133
68 1XX4 BAM 0.01655 0.40176 8.04598
69 1J2Z SOG 0.002064 0.41115 8.14815
70 1H16 DTL 0.03395 0.41134 8.21114
71 1H16 PYR 0.02586 0.41118 8.21114
72 2BZ1 TAU 0.03755 0.42324 8.67347
73 3B9Z CO2 0.003602 0.43944 9.09091
74 2XDQ MGX 0.04606 0.40445 9.38416
75 4OYA 1VE 0.008507 0.42037 9.67742
76 2V5E SCR 0.04011 0.41416 9.90099
77 1PTR PRB 0.02999 0.40243 10
78 2XI7 XI7 0.002261 0.49185 10.3261
79 1C3M MAN MAN 0.00207 0.41759 10.8844
80 3KPE TM3 0.009516 0.42021 11.7647
81 1JGS SAL 0.04685 0.41776 13.0435
82 3F81 STT 0.002888 0.46628 14.7541
83 3S9K CIT 0.01108 0.46587 15.2542
84 2HVK TBA 0.0002708 0.49054 18.2648
85 1JAC AMG 0.04473 0.41158 35
Pocket No.: 2; Query (leader) PDB : 4GCS; Ligand: 1RG; Similar sites found: 17
This union binding pocket(no: 2) in the query (biounit: 4gcs.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2YIV YIV 0.02679 0.41042 1.82927
2 4C2G ALA ALA ALA ALA 0.005933 0.41349 2.6393
3 3MAG 3MA 0.007558 0.45316 2.9316
4 1RZM E4P 0.01141 0.42239 2.95858
5 2VJJ RAM GLC GAL NAG NAG GLC 0.002703 0.414 3.22581
6 3NOJ PYR 0.001064 0.45335 3.36134
7 1QB7 ADE 0.007741 0.40422 3.38983
8 2VDJ HSE 0.03581 0.40415 4.31894
9 3QDW NDG 0.02279 0.40812 4.8951
10 1H8P PC 0.02922 0.41472 5.50459
11 1JA9 NDP 0.007101 0.41095 5.83942
12 1JOT GAL A2G 0.003149 0.41984 6.45161
13 3NGU ADP 0.002332 0.41563 6.62252
14 1Q3Q ANP 0.009393 0.40005 7.03812
15 2PNZ 5GP 0.005742 0.41408 8.66426
16 4TMK T5A 0.003238 0.44041 11.7371
17 1DL7 NCH 0.01341 0.44852 19.2661
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