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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 (GF ESCHERICHIA COLI CTX-M BETA-LACTAMASE MOLECULAR DOCKING FRAGMENT INHIBITOANTIBIOTIC RESISTANCE HYDROLASE PLASMID HYDROLASE-HYDROLINHIBITOR COMPLEX
Ref.: MOLECULAR DOCKING AND LIGAND SPECIFICITY IN FRAGMEN 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 (GF ESCHERICHIA COLI CTX-M BETA-LACTAMASE MOLECULAR DOCKING FRAGMENT INHIBITOANTIBIOTIC RESISTANCE HYDROLASE PLASMID HYDROLASE-HYDROLINHIBITOR COMPLEX
Ref.: MOLECULAR DOCKING AND LIGAND SPECIFICITY IN FRAGMEN 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 38 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 32 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 17 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 with APoc: 147
This union binding pocket(no: 1) in the query (biounit: 3g2y.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 1O51 ADP None
2 3WR7 COA None
3 3R6K FUC GAL GLA 1.14068
4 3B9O FMN 1.14068
5 2AG5 NAD 1.21951
6 5JPH COA 1.38889
7 1O9J NAD 1.52091
8 3HUN ZZ7 1.90114
9 1T7Q 152 1.90114
10 1T7Q COA 1.90114
11 2IMP NAI 1.90114
12 6G96 ACO 2.27273
13 4DPL NAP 2.28137
14 2J3M ATP 2.28137
15 2J3M PRI 2.28137
16 4CP8 MLI 2.28137
17 2RCU BUJ 2.28137
18 5KF9 ACO 2.28137
19 3A5Y KAA 2.28137
20 4ONC 40B 2.28137
21 3WDM ADN 2.29885
22 4FN4 NAD 2.3622
23 4ZFL 4NK 2.5641
24 1Q1Y BB2 2.6178
25 1EP2 ORO 2.6616
26 2AQX ATP 2.6616
27 5WGC AFY 2.6616
28 3IHG FAD 2.6616
29 1EP2 FMN 2.6616
30 3FJO FAD 2.6616
31 1VBJ NAP 2.6616
32 4QTB 38Z 2.6616
33 4RKX 3S9 2.68199
34 5T2U NAP 2.82258
35 3OV6 MK0 3.04183
36 2X65 M1P 3.04183
37 3IES M24 3.04183
38 4AT0 FAD 3.04183
39 5LIA 6XN 3.04183
40 3MN6 ATP 3.04183
41 3RHJ NAP 3.04183
42 6E1Q CFA 3.04183
43 2Y4O DLL 3.04183
44 3MN9 ATP 3.04183
45 3GYQ SAM 3.04183
46 5YPU ATP 3.04183
47 6AYU F6P 3.04183
48 1NE7 16G 3.04183
49 5VWK PRO ALA TRP ASP GLU THR ASN LEU 3.27869
50 2ZTG A5A 3.42205
51 6ESN BWE 3.42205
52 4PYW ACE THR THR ALA ILE NH2 3.42205
53 2OGA PGU 3.42205
54 4Z5W TYS ILE TYS THR GLN 3.42205
55 1II7 DA 3.42205
56 1KXP ATP 3.42205
57 3UEC ALA ARG TPO LYS 3.42466
58 5V59 8X1 3.80228
59 5AE9 OKO 3.80228
60 5JXZ ISC 3.80228
61 5JXZ ISJ 3.80228
62 5JY4 ISC 3.80228
63 3NT6 COA 3.80228
64 2WME NAP 3.80228
65 1YQS BSA 4.18251
66 1IWE IMP 4.18251
67 4KQR VPP 4.18251
68 4EDF UPG 4.18251
69 2VBA P4T 4.18251
70 1N13 AG2 4.42478
71 1TIQ COA 4.44444
72 2QQC AG2 4.46429
73 2EFX NFA 4.56274
74 2ZPA ACO 4.56274
75 4H8N NDP 4.56274
76 5JJU AMP 4.56274
77 1CSI CMX 4.56274
78 1CSI OAA 4.56274
79 1ADO 13P 4.56274
80 4YAG NAI 4.56274
81 2YVJ FAD 4.58716
82 1YAG ATP 4.8
83 3WG6 NDP 4.94297
84 2H04 4UN 4.94297
85 4ZH7 FUC GAL NAG GAL FUC 4.94297
86 3PPM JG1 4.94297
87 4GYS MLI 4.94297
88 4YWA 4J9 4.95868
89 2VZZ SCA 5.04587
90 5F1R 42O 5.06329
91 3DCM SAM 5.20833
92 5G5G FAD 5.24017
93 2FJK 13P 5.32319
94 1EM6 NBG 5.32319
95 2D3N GLC GLC GLC GLC GLC GLC 5.32319
96 2D3N GLC GLC GLC GLC 5.32319
97 2D3N GLC 5.32319
98 3TCT 3MI 5.51181
99 4DQL NAP 5.70342
100 3A7R LAQ 5.70342
101 5O7E 9NB 5.70342
102 3I7V B4P 5.97015
103 4ZOH MCN 6.08365
104 4Z3X MTE 6.08365
105 4Z3X 4KX 6.08365
106 1QX4 FAD 6.08365
107 5DK4 ATP 6.08365
108 5DK4 5BX 6.08365
109 1U7T TDT 6.13027
110 2A42 ATP 6.15385
111 2D1K ATP 6.15385
112 2A40 ATP 6.15385
113 1GZF NAD 6.16114
114 2J9D ADP 6.72269
115 3ZEI AWH 6.77419
116 3HXU A5A 6.84411
117 3BC9 G6D GLC ACI GLD GLC ACI GLD GLC BGC 6.84411
118 4OYA 1VE 6.84411
119 3EB9 FLC 6.84411
120 3NUG NAD 6.88259
121 2CIG 1DG 6.91824
122 1Q1R FAD 6.96056
123 1MEX RAC 7.04225
124 2PIA FMN 7.16511
125 3IHB GLU 7.22433
126 1R6U TYM 7.22433
127 5KVM THR TYR PHE ALA VAL LEU MET VAL SER 7.36842
128 3HAZ NAD 7.60456
129 4BFM ANP 7.98479
130 3GZ8 APR 8.02469
131 2AZ5 307 8.10811
132 4K91 SIN 8.36502
133 6HOY TSN 8.36502
134 3ZG6 APR 8.36502
135 5W4W 9WG 9.12547
136 1QM5 PLP 9.12547
137 1QM5 GLC GLC GLC PO4 SGC GLC 9.12547
138 4J56 FAD 9.88593
139 2VGK REZ 10.2662
140 2DVZ GLU 10.2662
141 4M5S GLY GLU ARG THR ILE PRO ILE THR ARG GLU 10.3448
142 4KBY C2E 11.1111
143 1T3Q FAD 11.4068
144 3VEH 0GA 14.4487
145 2WZM NA7 15.9696
146 4PL8 ATP 26.0274
147 4AZ3 S35 27.7419
Pocket No.: 2; Query (leader) PDB : 3G2Y; Ligand: GF4; Similar sites found with APoc: 48
This union binding pocket(no: 2) in the query (biounit: 3g2y.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 5DUF G7A 1.14068
2 5DRB 5FJ 1.52091
3 4J75 TYM 1.52091
4 1V35 NAI 1.82371
5 4CDN FO1 1.90114
6 1QPR PPC 1.90114
7 3GDN FAD 2.28137
8 4OBW SAM 2.33463
9 2JAP NDP 2.42915
10 5A0R ACE GLU VAL ASN PRO 2.52525
11 6CI9 NAP 2.7027
12 2RGO FAD 3.04183
13 5C2H 4PX 3.04183
14 6AM8 TRP 3.04183
15 5C2H 4XU 3.04183
16 4OHU NAD 3.42205
17 4OHU 2TK 3.42205
18 5NI5 8YB 3.42205
19 4BUY F37 3.75
20 3DLG GWE 4.18251
21 3QVP FAD 4.18251
22 5EOW FAD 4.18251
23 1QG6 NAD 4.21456
24 1QG6 TCL 4.21456
25 2C49 ADN 4.56274
26 3K00 MTT 4.56274
27 1WBI BTN 4.65116
28 4GID 0GH 4.94297
29 3AHO 3A2 5.32319
30 2GC0 PAN 5.85106
31 4TWP AXI 6.84411
32 2ZW5 COA 6.84411
33 1Q19 APC 7.22433
34 4M0R 644 7.60456
35 1PN0 FAD 7.98479
36 5FFF NAP 9.33852
37 5FFF 5XC 9.33852
38 6FL8 ADP 9.88593
39 6FL8 TIY 9.88593
40 1NLU IVA PHI TYB 10.2662
41 5YGE ACO 10.9195
42 5YGE GLU 10.9195
43 3F8K COA 11.875
44 1D01 ACE MET LEU SER VAL GLU GLU GLU GLY 14.881
45 1VL8 NAP 17.1103
46 5NWD 9C8 18.3673
47 4FOU C2E 24.7863
48 2AZC 3TL 25.2525
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