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Receptor
PDB id Resolution Class Description Source Keywords
4YRD 2.44 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CAPF WITH INHIBITOR 3-ISOPROPENYL-TROPO STAPHYLOCOCCUS AUREUS (STRAIN MU50 / A700699) CAPF CUPIN CAPSULAR POLYSACCHARIDE STAPHYLOCOCCUS AUREUS OXIDOREDUCTASE-INHIBITOR COMPLEX
Ref.: DISCOVERY AND CHARACTERIZATION OF NATURAL TROPOLONE INHIBITORS OF THE ANTIBACTERIAL TARGET CAPF FROM STAPHYLOCOCCUS AUREUS. SCI REP V. 5 15337 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN A:401;
B:401;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
3IT B:402;
A:402;
Valid;
Valid;
none;
none;
Kd = 27 uM
162.185 C10 H10 O2 CC(=C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4YRD 2.44 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CAPF WITH INHIBITOR 3-ISOPROPENYL-TROPO STAPHYLOCOCCUS AUREUS (STRAIN MU50 / A700699) CAPF CUPIN CAPSULAR POLYSACCHARIDE STAPHYLOCOCCUS AUREUS OXIDOREDUCTASE-INHIBITOR COMPLEX
Ref.: DISCOVERY AND CHARACTERIZATION OF NATURAL TROPOLONE INHIBITORS OF THE ANTIBACTERIAL TARGET CAPF FROM STAPHYLOCOCCUS AUREUS. SCI REP V. 5 15337 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 4YRD Kd = 27 uM 3IT C10 H10 O2 CC(=C)C1=C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 4YRD Kd = 27 uM 3IT C10 H10 O2 CC(=C)C1=C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 4YRD Kd = 27 uM 3IT C10 H10 O2 CC(=C)C1=C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 3IT; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 3IT 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4YRD; Ligand: 3IT; Similar sites found with APoc: 206
This union binding pocket(no: 1) in the query (biounit: 4yrd.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 4GCZ FMN 1.11421
2 5A3T MMK 1.39276
3 2WBP SIN 1.39665
4 2WBP ZZU 1.39665
5 4NTM 2K8 1.65289
6 4NTK ZSP 1.65289
7 6FXR AKG 1.67131
8 1ZOA 140 1.67131
9 1GP6 QUE 1.68539
10 1GP6 DH2 1.68539
11 1GP6 SIN 1.68539
12 2I6A 5I5 1.73913
13 2ARC ARA 1.82927
14 3Q9T FAY 1.94986
15 2PUL ACP 1.94986
16 5AYE BMA BMA 2.08955
17 2JFN GLU 2.10526
18 4UXH T5A 2.17391
19 5F3I 5UJ 2.22841
20 2OS2 OGA 2.22841
21 6H8P OGA 2.22841
22 5LY2 OGA 2.22841
23 5FWE OGA 2.22841
24 4PIV 2W4 2.22841
25 2YBP 2HG 2.22841
26 6B9R 2HE 2.22841
27 6EOZ AKG 2.27273
28 6EOZ 58K 2.27273
29 2Q8E OGA 2.27273
30 2P5B OGA 2.27273
31 5FP4 YC8 2.39521
32 1DRY AAG 2.46914
33 1DRY AKG 2.46914
34 3AVR OGA 2.50696
35 6FUL E7Z 2.50696
36 3VDB 149 2.50696
37 6B9T 2HE 2.50696
38 4PAB THG 2.50696
39 3LPP KTL 2.50696
40 4N14 WR7 2.54777
41 2RDQ AKG 2.77778
42 5FP3 3JI 2.78552
43 5KR7 6X9 2.78552
44 6F6D AKG 2.78552
45 3L4U DSK 2.78552
46 1VJO PLP 2.78552
47 6F5W KG1 2.78552
48 4A0M NAD 2.78552
49 4ZAC 4LU 2.78552
50 1IA9 ANP 2.85714
51 3C3N FMN 2.88462
52 4HJY NAG NAG NAG 2.91262
53 5B0I BOG 2.91545
54 1H5Q NAP 3.01887
55 6FHO FAD 3.06407
56 3LGG CFE 3.06407
57 3S2U UD1 3.06407
58 1XQP 8HG 3.125
59 1OS7 AKG 3.18021
60 1OS7 TAU 3.18021
61 5O1I 9GH 3.19635
62 4NPL AKG 3.2
63 3RDO BTN 3.26797
64 1OLT SAM 3.34262
65 1H2B NAJ 3.34262
66 4RFR RHN 3.44828
67 4QM9 CYS 3.46821
68 4EES FMN 3.47826
69 5I0U DCY 3.5
70 2FCU AKG 3.51438
71 4OCT AKG 3.6036
72 3KV4 OGA 3.62117
73 3OPT AKG 3.62117
74 1O68 KIV 3.63636
75 5DQ8 FLF 3.75
76 3JRS A8S 3.84615
77 5FWJ MMK 3.89972
78 2YFO GAL 3.89972
79 2YFO GLA 3.89972
80 3N9O OGA 3.89972
81 5MM0 GDD 3.89972
82 3N9Q OGA 3.89972
83 3N9P OGA 3.89972
84 5IVE 6E8 3.93939
85 2ADA HPR 3.97727
86 4LBP 1WG 4
87 1Y9Q MED 4.16667
88 4CCO OGA 4.17827
89 1Q8Y ADP 4.17827
90 1N62 MCN 4.21687
91 4R38 RBF 4.28571
92 4P7X AKG 4.45205
93 4P7X YCP 4.45205
94 2HXT EHM 4.45682
95 4CCN OGA 4.45682
96 4Y3O OGA 4.45682
97 2AMT GPP 4.45682
98 4CCK OGA 4.45682
99 2YAK OSV 4.5614
100 4Q0P 0MK 4.61538
101 4ZXA H8N 4.7619
102 5FLJ QUE 4.83871
103 1YRO GDU 4.87805
104 3VHH VHH 4.87805
105 1QIN GIP 4.91803
106 4M26 SIN 4.94506
107 4M26 ZZU 4.94506
108 4M26 AKG 4.94506
109 3NKT 1HN 5.01393
110 5Y4K AKR 5.01393
111 5NN6 MIG 5.01393
112 5JWP AKG 5.11364
113 2Y0I AKG 5.11364
114 4OJ8 AKG 5.11945
115 4OJ8 2TQ 5.11945
116 4XF6 LIP 5.12821
117 4XF6 INS 5.12821
118 4XF6 ADP 5.12821
119 2WA4 069 5.15759
120 3P3N AKG 5.15759
121 4LA7 A1O 5.18135
122 4NJH SAM 5.21739
123 4NJH 2K8 5.21739
124 5ZM4 AKG 5.22876
125 5ZM4 9FU 5.22876
126 4LIT AKG 5.29248
127 6EXF LYS 5.29248
128 1SJD NPG 5.29248
129 1LF9 ACR 5.29248
130 4RW3 IPD 5.29801
131 2WQP WQP 5.44413
132 6F4T OGA 5.4902
133 1NX4 AKG 5.49451
134 1MJH ATP 5.55556
135 6D61 4AA 5.64103
136 5YBL AKG 6.05096
137 3H22 B53 6.06061
138 1OVD FMN 6.10932
139 1OVD ORO 6.10932
140 4WUJ FMN 6.12245
141 2Z6D FMN 6.15385
142 3T50 FMN 6.25
143 5NW7 9C2 6.40669
144 5XEG AKG 6.49351
145 1GQG DCD 6.85714
146 5JIC N7E 6.95971
147 5JIC ADP 6.95971
148 1XLI GLT 6.96379
149 1N1D C2G 6.97674
150 5OO5 UUA 7.25806
151 4QXB OGA 7.35294
152 5HV0 AKG 7.37327
153 3T4L ZEA 7.40741
154 5O9W AKG 7.52089
155 1E8G FAD 7.79944
156 1E8G FCR 7.79944
157 5HCY 60D 7.85498
158 3KA2 2NC 7.88177
159 3ZDS HMQ 8.07799
160 3ZDS OMD 8.07799
161 3ZDS HQ9 8.07799
162 1N9L FMN 8.25688
163 2PR5 FMN 8.33333
164 2IUW AKG 8.40336
165 3WW2 SF6 8.59375
166 3WW2 LPK 8.59375
167 1NYW DAU 8.62944
168 3GM5 CIT 8.80503
169 2XN2 GLA 8.91365
170 4JGX PLM 9.30233
171 5X1M DHB 9.47075
172 5X1M THG 9.47075
173 2FLI DX5 9.54545
174 3SCH TB6 9.59596
175 1ZZ7 S0H 9.59596
176 1CX9 NHP 10.3064
177 5JSP DQY 10.4478
178 4HN1 TYD 10.4478
179 1Y13 BIO 10.4972
180 4HSJ 6PC 10.9195
181 3MPB FRU 10.9756
182 2IXC TRH 11.3861
183 4ZU4 4TG 11.4865
184 5TDU PCR 11.6505
185 2PVN P63 11.9318
186 1J3R 6PG 12.1053
187 2GC0 PAN 12.234
188 1U7Z PMT 12.3894
189 2Z6C FMN 12.4031
190 5U55 S0H 13.6842
191 3BGD PM6 14.2308
192 1H2M OGA 15.3846
193 4IE6 UN9 15.8774
194 1L2T ATP 16.1702
195 2ET1 GLV 16.4179
196 3FW4 CAQ 16.8539
197 3B1Q NOS 17.1779
198 3I51 45C 17.4074
199 2WLG SOP 18.6047
200 1H2K OGA 19.5122
201 5TFZ 7BC 20
202 4NPT 017 22.2222
203 3LDQ 3P1 22.807
204 1LRH NLA 25.7669
205 2XUM OGA 40
206 4B7E OGA 47.0588
Pocket No.: 2; Query (leader) PDB : 4YRD; Ligand: 3IT; Similar sites found with APoc: 22
This union binding pocket(no: 2) in the query (biounit: 4yrd.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 3KC1 2T6 0.890208
2 4XDA ADP 1.61812
3 3UDZ ADP 1.67131
4 2I8T GDD 2.39521
5 4HE2 AMP 2.95858
6 5ETJ IM5 3.06407
7 4BG1 IVL 3.06407
8 4BG1 OGA 3.06407
9 6FL8 TIY 3.19149
10 6FL8 ADP 3.19149
11 3OVR 5SP 3.50877
12 4GNC ASO 3.67893
13 6BA2 7KM 4.74576
14 3OLL EST 5
15 3UES DFU 5.01393
16 2UVO NDG 5.26316
17 4BJ8 BTN 6.34921
18 5IH9 6BF 6.56716
19 2JIG PD2 8.03571
20 4QDF 30Q 10.585
21 1I1Q TRP 11.9792
22 1LFO OLA 18.75
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