Receptor
PDB id Resolution Class Description Source Keywords
3G2Y 1.31 Å EC: 3.5.2.6 CTX-M-9 CLASS A BETA-LACTAMASE COMPLEXED WITH COMPOUND 1 (GF4) ESCHERICHIA COLI CTX-M BETA-LACTAMASE MOLECULAR DOCKING FRAGMENT INHIBITOR ANTIBIOTIC RESISTANCE HYDROLASE PLASMID HYDROLASE/HYDROLASE INHIBITOR COMPLEX
Ref.: MOLECULAR DOCKING AND LIGAND SPECIFICITY IN FRAGMENT-BASED INHIBITOR DISCOVERY NAT.CHEM.BIOL. V. 5 358 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DMS B:3;
Invalid;
none;
submit data
78.133 C2 H6 O S CS(=O...
GF4 A:1;
B:2;
Valid;
Valid;
none;
none;
submit data
194.194 C7 H10 N6 O CCC1=...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3G2Y 1.31 Å EC: 3.5.2.6 CTX-M-9 CLASS A BETA-LACTAMASE COMPLEXED WITH COMPOUND 1 (GF4) ESCHERICHIA COLI CTX-M BETA-LACTAMASE MOLECULAR DOCKING FRAGMENT INHIBITOR ANTIBIOTIC RESISTANCE HYDROLASE PLASMID HYDROLASE/HYDROLASE INHIBITOR COMPLEX
Ref.: MOLECULAR DOCKING AND LIGAND SPECIFICITY IN FRAGMENT-BASED INHIBITOR DISCOVERY NAT.CHEM.BIOL. V. 5 358 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 35 families.
1 3G2Y - GF4 C7 H10 N6 O CCC1=C(NN(....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 29 families.
1 3G2Y - GF4 C7 H10 N6 O CCC1=C(NN(....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 3G2Y - GF4 C7 H10 N6 O CCC1=C(NN(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GF4; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 GF4 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3G2Y; Ligand: GF4; Similar sites found: 75
This union binding pocket(no: 1) in the query (biounit: 3g2y.bio1) has 10 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1O51 ADP 0.02337 0.40931 None
2 3B9O FMN 0.02243 0.40047 1.14068
3 2AG5 NAD 0.03622 0.41444 1.21951
4 3HUN ZZ7 0.000001289 0.4957 1.90114
5 2IMP NAI 0.02683 0.43202 1.90114
6 2J3M ATP 0.01381 0.42855 2.28137
7 2J3M PRI 0.01825 0.41995 2.28137
8 4CP8 MLI 0.007231 0.41134 2.28137
9 3A5Y KAA 0.02957 0.40254 2.28137
10 1Q1Y BB2 0.005829 0.43585 2.6178
11 3IHG FAD 0.0262 0.40845 2.6616
12 3FJO FAD 0.02782 0.40139 2.6616
13 4QTB 38Z 0.03707 0.4004 2.6616
14 4RKX 3S9 0.005101 0.43705 2.68199
15 4HIA FMN 0.04475 0.40892 2.84091
16 3OV6 MK0 0.01186 0.44336 3.04183
17 2X65 M1P 0.004833 0.43732 3.04183
18 3IES M24 0.01667 0.43269 3.04183
19 4AT0 FAD 0.01499 0.42325 3.04183
20 2Y4O DLL 0.02864 0.40949 3.04183
21 1NE7 16G 0.01897 0.40037 3.04183
22 2OGA PGU 0.03074 0.40455 3.42205
23 4Z5W TYS ILE TYS THR GLN 0.02518 0.40375 3.42205
24 1II7 DA 0.008534 0.40117 3.42205
25 3UEC ALA ARG TPO LYS 0.003154 0.42162 3.42466
26 5JXZ ISC 0.01122 0.42583 3.80228
27 5JXZ ISJ 0.01035 0.42583 3.80228
28 5JY4 ISC 0.01032 0.42578 3.80228
29 2WME NAP 0.02124 0.40259 3.80228
30 4KQR VPP 0.000001805 0.63181 4.18251
31 1YQS BSA 0.00005409 0.5677 4.18251
32 1IWE IMP 0.01142 0.46454 4.18251
33 1N13 AG2 0.01498 0.40932 4.42478
34 2EFX NFA 0.0003572 0.49686 4.56274
35 2ZPA ACO 0.002436 0.46751 4.56274
36 1CSI OAA 0.02384 0.41214 4.56274
37 1YAG ATP 0.02201 0.40012 4.8
38 2H04 4UN 0.01173 0.41378 4.94297
39 4ZH7 FUC GAL NAG GAL FUC 0.01508 0.40905 4.94297
40 3DCM SAM 0.009651 0.43117 5.20833
41 5G5G FAD 0.02853 0.4147 5.24017
42 1EM6 NBG 0.03721 0.41388 5.32319
43 2D3N GLC GLC GLC GLC GLC GLC 0.04214 0.41086 5.32319
44 2D3N GLC 0.03984 0.41051 5.32319
45 2D3N GLC GLC GLC GLC 0.04597 0.41051 5.32319
46 4DQL NAP 0.03383 0.41768 5.70342
47 3A7R LAQ 0.02922 0.41515 5.70342
48 3I7V B4P 0.01643 0.41382 5.97015
49 1QX4 FAD 0.02928 0.42465 6.08365
50 1U7T TDT 0.04021 0.40277 6.13027
51 2A42 ATP 0.008645 0.41786 6.15385
52 2A40 ATP 0.01342 0.40551 6.15385
53 1GZF NAD 0.03358 0.41047 6.16114
54 2J9D ADP 0.03823 0.40256 6.72269
55 3ZEI AWH 0.003843 0.46412 6.77419
56 3BC9 G6D GLC ACI GLD GLC ACI GLD GLC BGC 0.007271 0.45651 6.84411
57 4OYA 1VE 0.02098 0.44526 6.84411
58 2W1A TSA 0.03788 0.40945 6.84411
59 2CIG 1DG 0.04263 0.40574 6.91824
60 1MEX RAC 0.00998 0.41561 7.04225
61 2PIA FMN 0.03974 0.40407 7.16511
62 3IHB GLU 0.004375 0.41035 7.22433
63 1R6U TYM 0.04177 0.40106 7.22433
64 5KVM THR TYR PHE ALA VAL LEU MET VAL SER 0.03539 0.40138 7.36842
65 4BFM ANP 0.02271 0.41897 7.98479
66 3GZ8 APR 0.01773 0.40042 8.02469
67 4K91 SIN 0.0001215 0.48658 8.36502
68 3ZG6 APR 0.02203 0.40178 8.36502
69 1QM5 PLP 0.02633 0.41872 9.12547
70 1QM5 GLC GLC GLC PO4 SGC GLC 0.04082 0.40425 9.12547
71 4J56 FAD 0.0406 0.41341 9.88593
72 2VGK REZ 0.001338 0.44589 10.2662
73 5U61 7WG 0.04124 0.40298 10.2662
74 3VEH 0GA 0.01999 0.41052 14.4487
75 4PL8 ATP 0.01368 0.40457 26.0274
Pocket No.: 2; Query (leader) PDB : 3G2Y; Ligand: GF4; Similar sites found: 17
This union binding pocket(no: 2) in the query (biounit: 3g2y.bio2) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5JPH COA 0.01162 0.42256 1.38889
2 4J75 TYM 0.03585 0.40491 1.52091
3 1QPR PPC 0.01581 0.41477 1.90114
4 3GDN FAD 0.03621 0.40827 2.28137
5 5A0R ACE GLU VAL ASN PRO 0.01897 0.42337 2.52525
6 2RGO FAD 0.02872 0.42358 3.04183
7 3QVP FAD 0.03814 0.42228 4.18251
8 2C49 ADN 0.01759 0.40958 4.56274
9 3K00 MTT 0.0394 0.40898 4.56274
10 3KRR DQX 0.04725 0.41773 5.32319
11 3AHO 3A2 0.02433 0.40188 5.32319
12 2ZW5 COA 0.03215 0.40192 6.84411
13 2Q97 ATP 0.04107 0.40833 6.97674
14 1NLU IVA PHI TYB 0.01586 0.40923 10.2662
15 3F8K COA 0.03403 0.40631 11.875
16 3SVJ 4LI 0.02123 0.40731 14.2857
17 1D01 ACE MET LEU SER VAL GLU GLU GLU GLY 0.01972 0.41066 14.881
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