Receptor
PDB id Resolution Class Description Source Keywords
2BJF 1.67 Å EC: 3.5.1.24 CRYSTAL STRUCTURE OF CONJUGATED BILE ACID HYDROLASE FROM CLOSTRIDIUM PERFRINGENS IN COMPLEX WITH REACTION PRODUCTS T AURINE AND DEOXYCHOLATE CLOSTRIDIUM PERFRINGENS AMIDOHYDROLASE NTN-HYDROLASE BILE ACIDS HYDROLASE BSH
Ref.: CONJUGATED BILE ACID HYDROLASE IS A TETRAMERIC N-TERMINAL THIOL HYDROLASE WITH SPECIFIC RECOGNITION OF ITS CHOLYL BUT NOT OF ITS TAURYL PRODUCT BIOCHEMISTRY V. 44 5739 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DXC A:330;
Valid;
none;
submit data
392.572 C24 H40 O4 C[C@H...
GOL A:332;
A:333;
Invalid;
Invalid;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
TAU A:331;
Invalid;
none;
submit data
125.147 C2 H7 N O3 S C(CS(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2BJF 1.67 Å EC: 3.5.1.24 CRYSTAL STRUCTURE OF CONJUGATED BILE ACID HYDROLASE FROM CLOSTRIDIUM PERFRINGENS IN COMPLEX WITH REACTION PRODUCTS T AURINE AND DEOXYCHOLATE CLOSTRIDIUM PERFRINGENS AMIDOHYDROLASE NTN-HYDROLASE BILE ACIDS HYDROLASE BSH
Ref.: CONJUGATED BILE ACID HYDROLASE IS A TETRAMERIC N-TERMINAL THIOL HYDROLASE WITH SPECIFIC RECOGNITION OF ITS CHOLYL BUT NOT OF ITS TAURYL PRODUCT BIOCHEMISTRY V. 44 5739 2005
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2BJF - DXC C24 H40 O4 C[C@H](CCC....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2BJF - DXC C24 H40 O4 C[C@H](CCC....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2BJF - DXC C24 H40 O4 C[C@H](CCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DXC; Similar ligands found: 11
No: Ligand ECFP6 Tc MDL keys Tc
1 DXC 1 1
2 4OA 0.619048 0.972222
3 CHD 0.609195 1
4 GCH 0.485149 0.714286
5 JN3 0.478261 1
6 82R 0.425743 0.767442
7 LOA 0.424242 0.868421
8 LHP 0.415842 0.846154
9 3KL 0.408163 0.891892
10 AOM 0.404762 0.857143
11 AON 0.404762 0.857143
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2BJF; Ligand: DXC; Similar sites found: 169
This union binding pocket(no: 1) in the query (biounit: 2bjf.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1I9G SAM 0.00002361 0.4223 1.42857
2 3MB5 SAM 0.00002125 0.42798 1.56863
3 5A2J ALA PRO ASP THR ARG PRO 0.01082 0.45277 1.63934
4 3IU9 T07 0.0001619 0.41234 1.73611
5 1P4C FMN 0.000001168 0.47485 1.82371
6 1F8F NAD 0.00006962 0.41903 1.82371
7 4Q3S X7A 0.0008153 0.41472 1.82371
8 2OWZ F6P 0.00002994 0.41226 1.82371
9 4TMK T5A 0.00005209 0.45398 1.87793
10 1A5Z NAD 0.00002576 0.42367 1.88088
11 1K97 CIR 0.0001344 0.42882 2.12766
12 1K97 ASP 0.0001344 0.42882 2.12766
13 3D2M COA 0.0007587 0.41586 2.12766
14 4KCF AKM 0.0001547 0.40636 2.12766
15 4GZP G39 0.00008319 0.40191 2.12766
16 1DRV A3D 0.000005242 0.44086 2.1978
17 3SHR CMP 0.002183 0.44766 2.34114
18 2RDT FMN 0.0000001317 0.48854 2.43161
19 4A8T PAO 0.00002598 0.43565 2.43161
20 2RDT 2RD 0.00003999 0.43418 2.43161
21 1WDA BAG 0.00754 0.42911 2.43161
22 1N6B DMZ 0.000007754 0.42273 2.43161
23 2BJK NAD 0.0001052 0.41302 2.43161
24 4QN6 LNV 0.0000343 0.40912 2.43161
25 1SAZ ACP 0.001152 0.40075 2.43161
26 1GSA ADP 0.000005047 0.44127 2.53165
27 1GSA GSH 0.00005536 0.40845 2.53165
28 2ZO9 MLI 0.007893 0.4216 2.55474
29 4G1V FAD 0.00001022 0.46722 2.73556
30 2Z9V PXM 0.004643 0.44352 2.73556
31 2NLI FMN 0.00001015 0.43604 2.73556
32 2NLI LAC 0.00001015 0.43604 2.73556
33 2PP3 LGT 0.00001927 0.43151 2.73556
34 3CXO 3LR 0.00001119 0.40332 2.73556
35 4A3R CIT 0.00004521 0.40092 2.73556
36 1EDO NAP 0.000003439 0.46424 2.86885
37 4JP3 CIT 0.000002533 0.42318 2.92887
38 3MAG 3MA 0.002511 0.50001 2.9316
39 2NSJ C2R 0.0008835 0.40129 2.95858
40 1LGT BP3 0.00007489 0.45388 3.0303
41 3P3N AKG 0.01196 0.43501 3.03951
42 4AF0 IMP 0.0000242 0.42435 3.03951
43 4TSK NDP 0.00009008 0.41802 3.03951
44 4LCQ URQ 0.000002867 0.41273 3.03951
45 2WA4 069 0.01592 0.40678 3.03951
46 1T26 GBD 0.00005302 0.44639 3.10559
47 1T26 NAI 0.00005302 0.44639 3.10559
48 1SS4 CIT 0.01076 0.496 3.26797
49 1YBH FAD 0.0000159 0.45714 3.34347
50 3UXL CFI 0.00003236 0.44989 3.34347
51 3K37 BCZ 0.00009123 0.43069 3.34347
52 1PEA ACM 0.04484 0.41694 3.34347
53 3ZPG 5GP 0.03177 0.43094 3.40314
54 1SJW NGV 0.00001474 0.43454 3.47222
55 2X61 CH 0.000005439 0.42903 3.48837
56 2X61 NGA GAL SIA 0.00006301 0.42202 3.48837
57 1LO8 4CA 0.0004584 0.40307 3.5461
58 1VQ2 DDN 0.000001174 0.4708 3.62694
59 4COQ SAN 0.04563 0.40655 3.64372
60 1NVU GTP 0.000001972 0.45854 3.64742
61 1Q3Q ANP 0.000004775 0.45085 3.64742
62 1NVV GNP 0.000006735 0.44492 3.64742
63 4GQB 0XU 0.00000853 0.44015 3.64742
64 1GR0 NAD 0.00007882 0.43097 3.64742
65 1I2B NAD 0.001315 0.41713 3.64742
66 1I2B USQ 0.001315 0.41713 3.64742
67 1I2B UPG 0.001315 0.41713 3.64742
68 3OIG NAD 0.00004388 0.42791 3.7594
69 3OIG IMJ 0.000008805 0.41385 3.7594
70 3CL7 HYN 0.000001216 0.41042 3.8961
71 1V8K ANP 0.000005379 0.4121 3.90244
72 4OYA 1VE 0.0006237 0.41829 3.95137
73 3EAU PDN 0.0001519 0.42603 3.97554
74 3EAU NDP 0.0001519 0.42603 3.97554
75 3FPZ AHZ 0.0000009105 0.48679 3.98773
76 1LTH NAD 0.00009644 0.4135 4.07523
77 1KW6 BPY 0.0005223 0.40159 4.10959
78 3RO7 TDR 0.00002805 0.45481 4.15094
79 1PJ6 FOL 0.00004685 0.41264 4.25532
80 4IVG ANP 0.00009754 0.41138 4.25532
81 1ONX ASP 0.00005937 0.45262 4.55927
82 1YBQ BDH 0.000001951 0.43219 4.55927
83 1JQ5 NAD 0.0005684 0.42958 4.55927
84 1G6O ADP 0.00003963 0.42527 4.55927
85 2BLE 5GP 0.00008645 0.42028 4.55927
86 4KQL 1SG 0.0003512 0.4061 4.55927
87 2RHW C0E 0.0000009196 0.47358 4.59364
88 2QLX RM4 0.008926 0.44715 4.62963
89 2Q37 3AL 0.02549 0.41421 4.97238
90 3UC5 ATP 0.00004794 0.426 5.09554
91 4FR3 0V4 0.0001615 0.42038 5.12821
92 4FR3 LYS ARG ARG LYS SEP VAL 0.000162 0.42035 5.12821
93 3V91 UPG 0.0001292 0.40627 5.15464
94 1AL8 DHP 0.0000002026 0.49292 5.16717
95 1AL8 FMN 0.0000002995 0.47441 5.16717
96 1UGX GAL MGC 0.0002572 0.4255 5.26316
97 2YYJ FAD 0.00004313 0.44239 5.47112
98 2YYJ 4HP 0.00004313 0.44239 5.47112
99 4P4T GDP 0.003385 0.41862 5.47112
100 3CKZ ZMR 0.0000324 0.41405 5.47112
101 1SAY PYR 0.001748 0.41226 5.47112
102 3O9P MHI 0.0004179 0.40642 5.47112
103 1GXU 2HP 0.001621 0.41955 5.49451
104 2P8B NSK 0.0005486 0.42287 5.77508
105 2GGH NLQ 0.00001597 0.4152 5.77508
106 1OMZ UD2 0.00002205 0.42061 5.80205
107 1C1L GAL BGC 0.031 0.41988 5.83942
108 1ME8 RVP 0.000001305 0.48251 6.07903
109 1JQN DCO 0.0001058 0.42405 6.07903
110 3ZZS TRP 0.000008581 0.41715 6.15385
111 1JA9 NDP 0.00007141 0.42909 6.20438
112 1YOE RIB 0.000007896 0.40655 6.21118
113 1MXI SAH 0.007988 0.40461 6.25
114 3CH6 311 0.02675 0.40828 6.29371
115 4KS1 2H8 0.00001863 0.42239 6.38298
116 2IMP NAI 0.0006005 0.4097 6.38298
117 4Q0P 0MK 0.000341 0.42359 6.53846
118 2XD9 XD9 0.006025 0.40118 6.58683
119 1YRX FMN 0.003486 0.4258 6.61157
120 2RHQ GAX 0.002642 0.41214 6.68693
121 1TV5 ORO 0.002294 0.4309 6.99088
122 1RZM E4P 0.02449 0.42506 6.99088
123 1TV5 A26 0.001467 0.42106 6.99088
124 3K9W ADE 0.0008687 0.41265 6.99088
125 3K9W 4PS 0.0008687 0.41265 6.99088
126 2F2U M77 0.02072 0.4057 6.99088
127 1TV5 N8E 0.007793 0.40501 6.99088
128 1ZFJ IMP 0.002018 0.40279 6.99088
129 4IXW IXW 0.0156 0.41514 7.08661
130 2R0N TGC 0.0002956 0.43628 7.29483
131 1O6B ADP 0.00001116 0.42908 7.29483
132 3TI8 LNV 0.00001422 0.42865 7.29483
133 4QN7 G39 0.000000609 0.44278 7.59878
134 4HZX G39 0.00001015 0.42294 7.59878
135 1X1T NAD 0.00001102 0.45243 7.69231
136 4CMF PXG 0.000001158 0.45968 7.76398
137 2NCD ADP 0.00979 0.43381 8.20669
138 1Z44 FMN 0.01494 0.40426 8.20669
139 4N02 FNR 0.000005551 0.44488 8.51064
140 4PNI KQQ 0.002808 0.40494 8.81459
141 3O03 NAP 0.00003974 0.42717 8.93471
142 4FFS BIG 0.003871 0.40325 9.20502
143 4F4S EFO 0.01476 0.42065 9.21053
144 2P2V CSF 0.000005078 0.44358 9.375
145 2C9O ADP 0.00005667 0.43177 9.42249
146 1DXY NAD 0.0004906 0.41803 9.42249
147 1RP0 AHZ 0.00008898 0.42654 10.2113
148 2FH5 GTP 0.0001038 0.40423 10.2703
149 1OD6 PNS 0.0002219 0.40339 10.625
150 1BDB NAD 0.00003748 0.43815 10.8303
151 1E8G FAD 0.00002182 0.45727 11.2462
152 1LDM NAD 0.00001141 0.44683 11.2462
153 1E8G FCR 0.0002329 0.42712 11.2462
154 1EXB NDP 0.00002547 0.44266 11.6505
155 3Q3C NAD 0.00004093 0.42292 11.7057
156 1ZK4 AC0 0.00001794 0.45139 12.3506
157 1ZK4 NAP 0.00001794 0.45139 12.3506
158 3FSJ D7K 0.0002941 0.41269 12.462
159 2GJ3 FAD 0.00004664 0.43861 12.5
160 2HMT NAI 0.00007383 0.41231 12.5
161 4F8L GAL 0.02226 0.45468 13.1034
162 3F81 STT 0.04737 0.41567 13.6612
163 3WSJ MK1 0.00008655 0.41059 13.7931
164 1N9L FMN 0.004443 0.41419 15.5963
165 3KPE TM3 0.01309 0.43311 17.9487
166 2E1A MSE 0.002847 0.44777 18.6667
167 2PN6 GLN 0.0005307 0.40724 21.3333
168 2V5E SCR 0.02886 0.44013 28.7129
169 2C1Q BTN 0.00004779 0.40675 30.1587
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