Receptor
PDB id Resolution Class Description Source Keywords
2W5P 1.9 Å NON-ENZYME: STRUCTURAL DRAE ADHESIN IN COMPLEX WITH CHLORAMPHENICOL SUCCINATE ( MONOCLINIC FORM) ESCHERICHIA COLI UPEC DRAE DAEC ADHESIN FIMBRIUM HAEMAGGLUTININ CELL PROJECTION FIMBRIAL ADHESIN CHLORAMPHENICOL SUCCINATE CELL ADHESION
Ref.: A STRUCTURAL STUDY OF THE INTERACTION BETWEEN THE DR HAEMAGGLUTININ DRAE AND DERIVATIVES OF CHLORAMPHENICOL ACTA CRYSTALLOGR.,SECT.D V. 65 513 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL8 A:143;
B:143;
C:143;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
423.202 C15 H16 Cl2 N2 O8 c1cc(...
SO4 A:159;
B:159;
C:159;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2W5P 1.9 Å NON-ENZYME: STRUCTURAL DRAE ADHESIN IN COMPLEX WITH CHLORAMPHENICOL SUCCINATE ( MONOCLINIC FORM) ESCHERICHIA COLI UPEC DRAE DAEC ADHESIN FIMBRIUM HAEMAGGLUTININ CELL PROJECTION FIMBRIAL ADHESIN CHLORAMPHENICOL SUCCINATE CELL ADHESION
Ref.: A STRUCTURAL STUDY OF THE INTERACTION BETWEEN THE DR HAEMAGGLUTININ DRAE AND DERIVATIVES OF CHLORAMPHENICOL ACTA CRYSTALLOGR.,SECT.D V. 65 513 2009
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2JKN - CL8 C15 H16 Cl2 N2 O8 c1cc(ccc1[....
2 1USQ - CLM C11 H12 Cl2 N2 O5 c1cc(ccc1[....
3 2JKL - CLM C11 H12 Cl2 N2 O5 c1cc(ccc1[....
4 2W5P - CL8 C15 H16 Cl2 N2 O8 c1cc(ccc1[....
5 2JKJ - TH8 C12 H15 Cl2 N O5 S CS(=O)(=O)....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2JKN - CL8 C15 H16 Cl2 N2 O8 c1cc(ccc1[....
2 1USQ - CLM C11 H12 Cl2 N2 O5 c1cc(ccc1[....
3 2JKL - CLM C11 H12 Cl2 N2 O5 c1cc(ccc1[....
4 2W5P - CL8 C15 H16 Cl2 N2 O8 c1cc(ccc1[....
5 2JKJ - TH8 C12 H15 Cl2 N O5 S CS(=O)(=O)....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2JKN - CL8 C15 H16 Cl2 N2 O8 c1cc(ccc1[....
2 1USQ - CLM C11 H12 Cl2 N2 O5 c1cc(ccc1[....
3 2JKL - CLM C11 H12 Cl2 N2 O5 c1cc(ccc1[....
4 2W5P - CL8 C15 H16 Cl2 N2 O8 c1cc(ccc1[....
5 2JKJ - TH8 C12 H15 Cl2 N O5 S CS(=O)(=O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CL8; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 CL8 1 1
2 CLM 0.58209 0.862069
3 BRX 0.472222 0.830508
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2W5P; Ligand: CL8; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 2w5p.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2W5P; Ligand: CL8; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 2w5p.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2W5P; Ligand: CL8; Similar sites found: 159
This union binding pocket(no: 3) in the query (biounit: 2w5p.bio1) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4RT1 C2E 0.001311 0.47149 None
2 4HIA FMN 0.01181 0.43854 None
3 5A89 FMN 0.02232 0.42908 None
4 3PJU C2E 0.01172 0.42907 None
5 5A89 ADP 0.0299 0.4203 None
6 4AGQ P96 0.0303 0.40315 1.34228
7 5A6N U7E 0.005584 0.4441 2.01342
8 1CLU DBG 0.02113 0.43238 2.01342
9 4YZN 4K5 0.02382 0.41091 2.01342
10 5EYK 5U5 0.03068 0.41006 2.01342
11 4OR7 NAP 0.04144 0.4004 2.01342
12 5N9X 8QN 0.02858 0.40001 2.01342
13 4HEQ FMN 0.01577 0.41422 2.05479
14 5BVE 4VG 0.00229 0.50063 2.68456
15 1DQX BMP 0.02689 0.40354 2.68456
16 2BKX F6R 0.0005657 0.40296 2.68456
17 5SVV FMN 0.008172 0.43199 2.91971
18 2XMY CDK 0.005484 0.4817 3.3557
19 5L2Z 70C 0.01229 0.43598 3.3557
20 1GQG DCD 0.01007 0.42965 3.3557
21 4GCZ FMN 0.0182 0.41117 3.3557
22 1WG8 SAM 0.0258 0.40959 3.3557
23 5DKK FMN 0.0139 0.41905 3.44828
24 1SL3 170 0.00894 0.43084 4.02685
25 5LYH 7B8 0.02303 0.42215 4.02685
26 5MF5 C2E 0.0153 0.42088 4.02685
27 5F3I 5UJ 0.04415 0.42044 4.02685
28 5DEY 59T 0.04928 0.41944 4.02685
29 1EM6 NBG 0.03673 0.41934 4.02685
30 1UI0 URA 0.005976 0.41803 4.02685
31 5LJW ANP 0.01174 0.41675 4.02685
32 3MJE NDP 0.02802 0.41512 4.02685
33 3N39 FMN 0.01932 0.41511 4.02685
34 3QPB R1P 0.01254 0.40828 4.02685
35 3IES M24 0.04069 0.40604 4.02685
36 3AQV TAK 0.0224 0.40518 4.02685
37 2QCD U5P 0.02393 0.40412 4.02685
38 4XL4 COA 0.02952 0.40237 4.02685
39 5C5H 4YB 0.03237 0.40154 4.02685
40 4KAX 4IP 0.01313 0.4 4.02685
41 4IPH 1FJ 0.008868 0.43402 4.06504
42 1NB9 ADP 0.03805 0.4108 4.08163
43 1NB9 RBF 0.03805 0.4108 4.08163
44 4F8L AES 0.000115 0.51204 4.13793
45 5USZ SKE 0.02887 0.41217 4.49827
46 1U29 I3P 0.002742 0.43534 4.65116
47 1OUK 084 0.003521 0.51105 4.69799
48 3ZJX BOG 0.001492 0.43393 4.69799
49 1J17 ZEN 0.005626 0.43139 4.69799
50 4XV1 904 0.02192 0.42814 4.69799
51 1O5E 132 0.008504 0.41894 4.69799
52 4I54 1C1 0.02364 0.41778 4.69799
53 5JJU AMP 0.009649 0.41409 4.69799
54 1EZ4 NAD 0.04195 0.40524 4.69799
55 1FAO 4IP 0.01231 0.40268 4.7619
56 3TKI S25 0.0189 0.44159 5.36913
57 4YZC STU 0.02543 0.42585 5.36913
58 1G51 AMP 0.00348 0.42003 5.36913
59 1PHK ATP 0.01422 0.41902 5.36913
60 3B6R CRN 0.01223 0.41139 5.36913
61 2FFC U5P 0.01789 0.41006 5.36913
62 1OSS BEN 0.003891 0.40572 5.36913
63 4WCX ALA 0.009386 0.40418 5.36913
64 1TLL NAP 0.03659 0.40172 5.36913
65 5U3B 7TD 0.04455 0.40153 5.36913
66 4YEF 4CQ 0.03622 0.40941 5.61798
67 2GU8 796 0.001773 0.50286 6.04027
68 1GPM AMP 0.0002489 0.48983 6.04027
69 5UIU 8CG 0.004704 0.45948 6.04027
70 4CS4 ANP 0.01262 0.44274 6.04027
71 3UDZ ADP 0.009283 0.43168 6.04027
72 3SUD SUE 0.01849 0.42689 6.04027
73 4WB6 ATP 0.02194 0.41885 6.04027
74 5DJT FMN 0.01577 0.41505 6.04027
75 5LRT ADP 0.02432 0.41283 6.04027
76 2R85 AMP 0.03271 0.41158 6.04027
77 3MJY IJZ 0.04623 0.40635 6.04027
78 3MJY FMN 0.04623 0.40635 6.04027
79 3PLS ANP 0.02223 0.40549 6.04027
80 2BDG PBZ 0.003879 0.40529 6.04027
81 3OIX FMN 0.03601 0.40235 6.04027
82 5H9Y BGC BGC BGC BGC BGC 0.01374 0.40215 6.04027
83 2WT2 GAL NAG GAL NAG GAL NAG 0.0445 0.40161 6.04027
84 2EC9 24X 0.02529 0.40495 6.66667
85 2YAB AMP 0.008114 0.4338 6.71141
86 4BVA T3 0.02635 0.42657 6.71141
87 2XK9 XK9 0.02254 0.42603 6.71141
88 1NVU GTP 0.03572 0.40062 6.71141
89 2J9D AMP 0.00677 0.42951 6.72269
90 2J9D ADP 0.01856 0.40896 6.72269
91 2J9C ATP 0.03239 0.40389 6.72269
92 5LJI FMN 0.01325 0.41122 6.75676
93 1NE7 AGP 0.003228 0.44466 7.38255
94 5ALC TIQ 0.008108 0.44381 7.38255
95 4OTH DRN 0.007004 0.43768 7.38255
96 2PZ8 APC 0.007969 0.43509 7.38255
97 5WB6 9ZM 0.01062 0.43407 7.38255
98 5LVP ATP 0.005642 0.43383 7.38255
99 1OJZ NAD 0.006262 0.43032 7.38255
100 5TO8 7FM 0.03153 0.4238 7.38255
101 4LJ3 C2E 0.02415 0.40954 7.38255
102 5CEO 50D 0.02269 0.40709 7.38255
103 4TXJ THM 0.04923 0.40334 7.38255
104 3O61 GDD 0.03088 0.40329 7.38255
105 5AHW CMP 0.006402 0.42953 7.48299
106 4MZQ 1VU 0.01201 0.42548 7.63889
107 5EW9 5VC 0.003486 0.50999 8.05369
108 2RCU BUJ 0.01191 0.45131 8.05369
109 3PE2 E1B 0.01752 0.44466 8.05369
110 3F8D FAD 0.03965 0.42892 8.05369
111 2H9E DTY ILE ARG LEU LPD 0.01608 0.41841 8.05369
112 3G5D 1N1 0.04989 0.41578 8.05369
113 4WNK 453 0.02104 0.42013 8.72483
114 4ZTE 4RL 0.0168 0.41307 8.72483
115 5KVM THR TYR PHE ALA VAL LEU MET VAL SER 0.03819 0.40967 8.72483
116 3RI1 3RH 0.04702 0.40192 8.72483
117 2G30 ALA ALA PHE 0.004856 0.4473 9.39597
118 5C03 AGS 0.004984 0.44466 9.39597
119 5N87 N66 0.01599 0.43405 9.39597
120 3HRD MCN 0.02805 0.41716 9.39597
121 2WTX VDO 0.04846 0.40601 9.39597
122 4EZW ASN ARG LEU LEU LEU THR GLY 0.02494 0.40052 9.39597
123 5W4W 9WG 0.02577 0.41366 9.66767
124 2VH6 GSV 0.001689 0.466 9.70149
125 3DLG GWE 0.03697 0.42572 10.0671
126 3G6K POP 0.02202 0.42164 10.0671
127 5GXU FMN 0.01476 0.41519 10.0671
128 5IOK ACE GLN THR ALA ARG KCR SER THR 0.007648 0.44697 10.5634
129 5MW8 ATP 0.01302 0.42792 10.7383
130 4QMN DB8 0.01959 0.42748 10.7383
131 3OII SAH 0.01791 0.41121 10.7383
132 3B82 NAD 0.02138 0.41099 10.7383
133 3UTU 1TS 0.0114 0.4369 11.1111
134 3LF0 ATP 0.0009106 0.48547 11.4035
135 3KRR DQX 0.01589 0.45427 11.4094
136 4GID 0GH 0.03211 0.4457 11.4094
137 1SQA UI1 0.009529 0.44139 11.4094
138 3QCQ 3Q0 0.04737 0.43621 11.4094
139 5IXJ THR 0.02606 0.42257 11.4094
140 4XMF HSM 0.0000346 0.56747 11.413
141 3W2E FAD 0.03889 0.41871 12.7517
142 3W2E NAD 0.03889 0.41871 12.7517
143 3A7R LAQ 0.03413 0.41608 12.7517
144 3MN5 ATP 0.03393 0.40011 12.7517
145 1U1B PAX 0.01308 0.43775 12.9032
146 5FLJ QUE 0.007659 0.42851 13.4228
147 4BTI 7R9 0.00638 0.43229 13.5417
148 4M69 ANP 0.01267 0.42573 14.7651
149 4USI ATP 0.02361 0.40396 14.7651
150 4L9I 8PR 0.007616 0.42832 15.4362
151 4BLW SAH 0.03733 0.4034 15.4362
152 2XVD AS6 0.04248 0.4028 16.1074
153 5UKL SIX 0.03093 0.40665 16.7785
154 3KJD 78P 0.02541 0.40641 16.7785
155 4HWT 1B2 0.00119 0.47171 18.1208
156 2CJU PHX 0.007336 0.41331 19.0083
157 3WV8 ATP 0.03423 0.40003 21.4765
158 1NY5 ADP 0.02278 0.40741 30.2013
159 2P8O BVA 0.01082 0.42091 34.0206
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