Receptor
PDB id Resolution Class Description Source Keywords
1KW6 1.45 Å EC: 1.13.11.39 CRYSTAL STRUCTURE OF 2,3-DIHYDROXYBIPHENYL DIOXYGENASE (BPHC COMPLEX WITH 2,3-DIHYDROXYBIPHENYL AT 1.45 A RESOLUTION PSEUDOMONAS SP. FOUR TIME REPETITIONS OF THE BETA-ALPHA-BETA-BETA-BETA MOTIFOXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURES OF THE REACTION INTERMEDIATE AND HOMOLOGUE OF AN EXTRADIOL-CLEAVING CATECHOLIC DIOXY J.MOL.BIOL. V. 321 621 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BPY B:401;
Valid;
none;
submit data
186.207 C12 H10 O2 c1ccc...
FE2 B:301;
Part of Protein;
none;
submit data
55.845 Fe [Fe+2...
MPD B:501;
B:601;
Invalid;
Invalid;
none;
none;
submit data
118.174 C6 H14 O2 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1KW6 1.45 Å EC: 1.13.11.39 CRYSTAL STRUCTURE OF 2,3-DIHYDROXYBIPHENYL DIOXYGENASE (BPHC COMPLEX WITH 2,3-DIHYDROXYBIPHENYL AT 1.45 A RESOLUTION PSEUDOMONAS SP. FOUR TIME REPETITIONS OF THE BETA-ALPHA-BETA-BETA-BETA MOTIFOXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURES OF THE REACTION INTERMEDIATE AND HOMOLOGUE OF AN EXTRADIOL-CLEAVING CATECHOLIC DIOXY J.MOL.BIOL. V. 321 621 2002
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1KW6 - BPY C12 H10 O2 c1ccc(cc1)....
2 1KW8 - BPY C12 H10 O2 c1ccc(cc1)....
3 1EIR - BPY C12 H10 O2 c1ccc(cc1)....
4 1KWC - BPY C12 H10 O2 c1ccc(cc1)....
5 1KW9 - BPY C12 H10 O2 c1ccc(cc1)....
70% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1KND - TBU C4 H10 O CC(C)(C)O
2 1KMY Kd = 8 uM BPY C12 H10 O2 c1ccc(cc1)....
3 1LKD - BP6 C12 H8 Cl2 O2 c1cc(c(c(c....
4 1LGT Kd = 0.8 uM BP3 C12 H9 Cl O2 c1ccc(c(c1....
5 1KNF - MBD C7 H8 O2 Cc1cccc(c1....
6 1HAN - TBU C4 H10 O CC(C)(C)O
7 1KW6 - BPY C12 H10 O2 c1ccc(cc1)....
8 1KW8 - BPY C12 H10 O2 c1ccc(cc1)....
9 1EIR - BPY C12 H10 O2 c1ccc(cc1)....
10 1KWC - BPY C12 H10 O2 c1ccc(cc1)....
11 1KW9 - BPY C12 H10 O2 c1ccc(cc1)....
50% Homology Family (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 177 families.
1 1KND - TBU C4 H10 O CC(C)(C)O
2 1KMY Kd = 8 uM BPY C12 H10 O2 c1ccc(cc1)....
3 1LKD - BP6 C12 H8 Cl2 O2 c1cc(c(c(c....
4 1HAN - TBU C4 H10 O CC(C)(C)O
5 2WL9 - MBD C7 H8 O2 Cc1cccc(c1....
6 1KW6 - BPY C12 H10 O2 c1ccc(cc1)....
7 1KW8 - BPY C12 H10 O2 c1ccc(cc1)....
8 1EIR - BPY C12 H10 O2 c1ccc(cc1)....
9 1KWC - BPY C12 H10 O2 c1ccc(cc1)....
10 1KW9 - BPY C12 H10 O2 c1ccc(cc1)....
11 2ZI8 - SDT C19 H24 O4 Cc1ccc(c(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BPY; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 BPY 1 1
2 CH9 0.473684 0.8
3 BP3 0.431818 0.833333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1KW6; Ligand: BPY; Similar sites found: 210
This union binding pocket(no: 1) in the query (biounit: 1kw6.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1H8G CHT 0.01026 0.48855 None
2 3S9K CIT 0.02598 0.45292 None
3 2E1A MSE 0.03302 0.41355 None
4 2FR6 URI 0.02301 0.40049 None
5 3QP4 HL0 0.02642 0.40403 1.0989
6 3RK0 AMP 0.02125 0.41482 1.26582
7 1A5Z OXM 0.000005834 0.6395 1.36986
8 1A5Z FBP 0.001177 0.44774 1.36986
9 4G1V FAD 0.000002972 0.4339 1.36986
10 4KCT PYR 0.01516 0.4293 1.36986
11 3SHR CMP 0.02696 0.41385 1.36986
12 4KCT FDP 0.02638 0.41067 1.36986
13 1SJW NGV 0.003261 0.44193 1.38889
14 3BY8 MLT 0.04893 0.42231 1.40845
15 2ZSC BTN 0.02153 0.41108 1.41844
16 4NAO AKG 0.002779 0.48768 1.71233
17 3K3G MMU 0.02687 0.42398 1.71233
18 1F8I GLV 0.01004 0.40859 1.71233
19 1FX8 BOG 0.008248 0.42162 1.77936
20 5D6C 57S 0.003358 0.50321 1.81818
21 1Y0L HAN 0.00036 0.56435 1.85185
22 1J2Z SOG 0.00009857 0.41317 1.85185
23 3FN0 TRP ASN TRP PHE ASP ILE THR ASN LYS 0.001854 0.48972 1.88679
24 4DN8 BMA 0.004112 0.47227 1.92308
25 3EJ0 11X 0.01778 0.43271 2.04082
26 3P3N AKG 0.003672 0.47475 2.05479
27 3GJB AKG 0.012 0.43401 2.05479
28 1O9U ADZ 0.04823 0.43354 2.05479
29 3NKT 1HN 0.0008075 0.43266 2.05479
30 1Z4V DAN 0.0117 0.42622 2.05479
31 3JQ3 ADP 0.03313 0.40977 2.05479
32 3V91 UPG 0.000008815 0.43099 2.06186
33 2Y6P CTP 0.007304 0.43945 2.13675
34 2ZO9 MLI 0.04069 0.40398 2.18978
35 2J5S KTA 0.009357 0.41606 2.28137
36 2JGS BTN 0.03705 0.41716 2.30769
37 1JQN DCO 0.00008167 0.44549 2.39726
38 1SQ5 PAU 0.0223 0.42571 2.39726
39 3U1T MLI 0.04561 0.42394 2.39726
40 3Q2I HP7 0.000001385 0.41817 2.39726
41 2GGH NLQ 0.000439 0.41804 2.39726
42 4Q3S X7A 0.001972 0.41803 2.39726
43 1SQ5 ADP 0.01869 0.41727 2.39726
44 2R5V HHH 0.003692 0.41077 2.39726
45 3K37 BCZ 0.00003227 0.40163 2.39726
46 1WNG SAH 0.01263 0.40783 2.64151
47 4A8T PAO 0.00000003265 0.44947 2.73973
48 1I0Z OXM 0.03666 0.44034 2.73973
49 1N6B DMZ 0.0001065 0.43024 2.73973
50 2IZ1 ATR 0.03425 0.42557 2.73973
51 3I0O SMI 0.03323 0.42165 2.73973
52 4A8H PUW 0.0009983 0.41927 2.73973
53 3QV9 QV7 0.04823 0.41358 2.73973
54 2BLE 5GP 0.000002669 0.41142 2.73973
55 1T26 NAI 0.000032 0.41122 2.73973
56 1T26 GBD 0.000032 0.41122 2.73973
57 2PP3 LGT 0.02472 0.40849 2.73973
58 4EE7 PIS 0.009938 0.40607 2.73973
59 4PSR FUL 0.0141 0.40368 2.73973
60 1ECM TSA 0.01986 0.42386 2.75229
61 4FUA PGH 0.00139 0.42464 2.7907
62 3DX5 DHB 0.007697 0.40094 2.7972
63 1XX4 BAM 0.0206 0.4296 3.06513
64 3VOZ 04A 0.0001301 0.49464 3.08219
65 2ZX7 ZX7 0.006388 0.42589 3.08219
66 1V8K ANP 0.0008183 0.42061 3.08219
67 1YHM AHD 0.04911 0.41319 3.08219
68 1UNB AKG 0.0001611 0.41135 3.08219
69 1AL8 FMN 0.00005814 0.40717 3.08219
70 2JBH 5GP 0.04073 0.40927 3.11111
71 4TMK T5A 0.00000001366 0.49329 3.28639
72 2VDJ HSE 0.01585 0.45426 3.42466
73 1H16 PYR 0.03976 0.43244 3.42466
74 1IGW PYR 0.008751 0.41242 3.42466
75 4QDF 30Q 0.004075 0.40742 3.42466
76 3HPF GAE 0.001231 0.405 3.42466
77 3OYZ ACO 0.001356 0.40033 3.42466
78 1XE7 GUN 0.005141 0.48845 3.44828
79 3NJQ NJQ 0.006765 0.40125 3.62694
80 2B7N NTM 0.02181 0.4307 3.663
81 1A8S PPI 0.02428 0.41406 3.663
82 2Y7P SAL 0.03412 0.41683 3.66972
83 3K9W ADE 0.00001317 0.42008 3.74332
84 3K9W 4PS 0.00001317 0.42008 3.74332
85 4JP3 CIT 0.04218 0.40163 3.76569
86 4WBD ADP 0.002591 0.48927 3.76712
87 3DGB MUC 0.0000000006231 0.46416 3.76712
88 2Z5Y HRM 0.001526 0.4175 3.76712
89 1G41 ADP 0.000009957 0.41494 3.76712
90 1FNZ A2G 0.004473 0.41884 3.79747
91 2RHW C0E 0.000008989 0.40254 3.88693
92 5DTF 5CT 0.01414 0.46026 3.91304
93 2YLD CMO 0.01414 0.44515 3.93701
94 2PN6 GLN 0.0000001468 0.41922 4
95 5DS8 GLY 5CT GLY ALA 0.007441 0.47205 4.05405
96 1DXY COI 0.0004489 0.44473 4.10959
97 1TV5 ORO 0.003414 0.43911 4.10959
98 2Q1A 2KT 0.00235 0.42919 4.10959
99 4MOB ADP 0.0128 0.41551 4.10959
100 1TV5 N8E 0.01059 0.41393 4.10959
101 1FWY UD1 0.00159 0.40899 4.10959
102 1MOQ GLP 0.01587 0.40693 4.10959
103 1TV5 FMN 0.0003665 0.40561 4.10959
104 1KYZ SAH 0.01882 0.40398 4.10959
105 1Z48 FMN 0.02858 0.4026 4.10959
106 1NNS ASP 0.04909 0.40196 4.10959
107 2BJF DXC 0.0005223 0.40159 4.10959
108 1B4P GPS 0.02052 0.40248 4.14747
109 1JN2 SFP 0.00009523 0.51138 4.21941
110 2FEQ 34P 0.01878 0.40705 4.2471
111 4M7F BM3 0.0004445 0.50651 4.42478
112 4HPP GLU 0.000006289 0.47173 4.45205
113 1ZFJ IMP 0.0000001417 0.46292 4.45205
114 3DUR KDO 0.02596 0.42254 4.46429
115 1UGX GAL MGC 0.0004493 0.43484 4.51128
116 1SAZ ACP 0.0000004941 0.43845 4.72441
117 4IXW IXW 0.03816 0.41061 4.72441
118 3FPZ AHZ 0.00000824 0.41522 4.79452
119 4HE2 AMP 0.001901 0.40912 4.79452
120 4IEN GDP 0.002563 0.4142 4.90798
121 1WVC CTP 0.00001112 0.41552 5.01931
122 4BPM GSH 0.003714 0.41288 5.05618
123 3UC5 ATP 0.00000009831 0.44871 5.09554
124 3AIQ HBO 0.00001217 0.43571 5.13699
125 4WVH ASP HIS ASP ALA HIS ALA 0.0437 0.40784 5.13699
126 3O9P MHI 0.000005843 0.40024 5.13699
127 1FRW GTP 0.00000004253 0.41432 5.15464
128 1VQ2 DDN 0.00000002464 0.45183 5.18135
129 1TUV VK3 0.01305 0.46572 5.26316
130 1CFV E3G 0.006137 0.4053 5.30973
131 2W24 LYS 0.003489 0.40577 5.33333
132 2NZ2 ASP 0.00002276 0.56767 5.47945
133 4EXO PYR 0.01599 0.45405 5.47945
134 2NZ2 CIR 0.0003815 0.44372 5.47945
135 4CCO OGA 0.01442 0.43477 5.47945
136 4DYO SD4 0.03431 0.41277 5.47945
137 2OFE NAG 0.0205 0.43695 5.6338
138 1RSD PSB 0.00000005341 0.5043 5.78512
139 1BGV GLU 0.00008036 0.43086 5.82192
140 2ZJF BSU 0.01692 0.42301 5.82192
141 3L02 SN0 0.0009582 0.41577 5.82192
142 5AYC BGC BMA 0.005439 0.41128 5.82192
143 1LTT GAL BGC 0.001693 0.4665 5.82524
144 1LT3 GAL BGC 0.004318 0.42956 5.82524
145 2P2V CSF 0.00001155 0.42315 5.90278
146 1FW1 GSH 0.02707 0.4068 6.01852
147 3OUM TOF 0.007167 0.40909 6.03448
148 1G8S MET 0.02292 0.43448 6.08696
149 1E4I NFG 0.000001508 0.52538 6.16438
150 3VCA PRO 0.003495 0.46683 6.16438
151 1RZM E4P 0.008991 0.46107 6.16438
152 4PB2 5UD 0.004605 0.42828 6.16438
153 2C9O ADP 0.0006538 0.42089 6.16438
154 5T63 ALA ALA ALA ALA 0.006435 0.41299 6.16438
155 1ONX ASP 0.003357 0.41161 6.16438
156 2QRD ATP 0.02021 0.40277 6.16438
157 1QD0 RR6 0.01799 0.418 6.25
158 1YBQ BDH 0.0001717 0.42992 6.50685
159 1XP8 AGS 0.0001709 0.40724 6.50685
160 1O6B ADP 0.000001308 0.40416 6.50888
161 3MMR ABH 0.000002152 0.42909 6.84932
162 2NSJ C2R 0.00000001551 0.43655 7.10059
163 1Q3Q ANP 0.00000175 0.4132 7.19178
164 3AYS CT3 0.04904 0.40198 7.19178
165 3NGU ADP 0.004291 0.44102 7.28477
166 1U5R ATP 0.01575 0.41345 7.53425
167 3TI8 LNV 0.0003759 0.40997 7.53425
168 1BTN I3P 0.02107 0.47568 7.54717
169 3RO7 TDR 0.00005379 0.40702 7.54717
170 1W31 SHO 0.00000005159 0.46997 7.87671
171 4P87 4NP 0.0005589 0.43809 7.87671
172 4AF0 IMP 0.000001699 0.40575 7.87671
173 5DRN 5CT 0.0001184 0.58609 7.90698
174 2BMK PDD 0.02629 0.43398 7.9646
175 4PNO U5P 0.00001393 0.54688 8.33333
176 1EB9 HBA 0.0407 0.40232 8.39695
177 1SS4 CIT 0.02323 0.48468 8.49673
178 2GN2 C5P 0.001503 0.45161 8.56164
179 4QCK ASD 0.001172 0.43028 8.56164
180 4JH6 FCN 0.004191 0.42104 8.69565
181 4M51 BEZ 0.01973 0.44909 8.90411
182 3DG6 MUC 0.01434 0.41864 8.90411
183 3A1I UNU 0.04446 0.40394 8.90411
184 3PHQ KDO 0.03451 0.4637 9.00901
185 2GJ3 FAD 0.0000002717 0.44371 9.16667
186 1F7K UMP 0.006553 0.40046 9.55882
187 4QN6 LNV 0.0008056 0.40556 9.58904
188 1F5F DHT 0.009914 0.41837 9.7561
189 2HVK TBA 0.0006202 0.51369 9.90566
190 2C5S AMP 0.02463 0.4195 9.93151
191 1WKL ADP 0.000002952 0.46034 10.219
192 1WKL ATP 0.00001778 0.41649 10.219
193 3UXL CFI 0.00000102 0.4724 10.274
194 1VCO GLN 0.004459 0.40742 10.6164
195 1JQ5 NAD 0.0000001501 0.47854 10.9589
196 1N9L FMN 0.01619 0.40659 11.0092
197 1Y75 NAG 0.01624 0.42792 11.0169
198 3IJH KO2 0.00547 0.46305 11.4155
199 1NKI PPF 0.003945 0.41667 11.8519
200 3NOJ PYR 0.005095 0.45894 12.1849
201 1JH7 UVC 0.000001563 0.47802 12.6984
202 2FH5 GTP 0.0002373 0.40594 13.0841
203 4LKK SIA GAL 0.003767 0.43174 13.0952
204 2P7Q GG6 0.006569 0.40524 14.2857
205 1C1L GAL BGC 0.01512 0.44926 14.5985
206 3QVL 5HY 0.00007449 0.40257 14.6939
207 3ZGJ RMN 0.0002291 0.48788 14.726
208 1GXU 2HP 0.00001519 0.51012 30.7692
209 1F1V DHY 0.000005333 0.55857 37.3288
210 3HPY MCT 0.000001881 0.5897 38.0137
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