Receptor
PDB id Resolution Class Description Source Keywords
1E4I 2 Å EC: 3.2.1.21 2-DEOXY-2-FLUORO-BETA-D-GLUCOSYL/ENZYME INTERMEDIATE COMPLEX OF THE BETA-GLUCOSIDASE FROM BACILLUS POLYMYXA BACILLUS POLYMYXA HYDROLASE FAMILY 1 GLYCOSYL HYDROLASE COVALENT ENZYME-GLYCINTERMEDIATE ALPHA/BETA BARREL
Ref.: STRUCTURAL BASIS OF INCREASED RESISTANCE TO THERMAL DENATURATION INDUCED BY SINGLE AMINO ACID SUBSTITUT THE SEQUENCE OF BETA-GLUCOSIDASE A FROM BACILLUS PO PROTEINS V. 33 567 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
G2F A:2000;
Invalid;
none;
submit data
182.147 C6 H11 F O5 C([C@...
NFG A:3000;
Valid;
none;
submit data
348.238 C12 H13 F N2 O9 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1E4I 2 Å EC: 3.2.1.21 2-DEOXY-2-FLUORO-BETA-D-GLUCOSYL/ENZYME INTERMEDIATE COMPLEX OF THE BETA-GLUCOSIDASE FROM BACILLUS POLYMYXA BACILLUS POLYMYXA HYDROLASE FAMILY 1 GLYCOSYL HYDROLASE COVALENT ENZYME-GLYCINTERMEDIATE ALPHA/BETA BARREL
Ref.: STRUCTURAL BASIS OF INCREASED RESISTANCE TO THERMAL DENATURATION INDUCED BY SINGLE AMINO ACID SUBSTITUT THE SEQUENCE OF BETA-GLUCOSIDASE A FROM BACILLUS PO PROTEINS V. 33 567 1998
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 23 families.
1 1UYQ - NFG C12 H13 F N2 O9 c1cc(c(cc1....
2 1BGG - GCO C6 H12 O7 C([C@H]([C....
3 1E4I - NFG C12 H13 F N2 O9 c1cc(c(cc1....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 1UYQ - NFG C12 H13 F N2 O9 c1cc(c(cc1....
2 1BGG - GCO C6 H12 O7 C([C@H]([C....
3 1E4I - NFG C12 H13 F N2 O9 c1cc(c(cc1....
50% Homology Family (77)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1W9D ic50 = 0.58 mM SEH C10 H13 N O4 S2 CCS/C(=NOS....
2 1W9B ic50 = 0.99 mM CGT C15 H21 N O8 S2 c1ccc(cc1)....
3 1E6Q Ki = 0.7 mM NTZ C6 H10 N4 O4 C([C@@H]1[....
4 1E70 - G2F C6 H11 F O5 C([C@@H]1[....
5 1E71 - ASC C6 H8 O6 C([C@@H]([....
6 2WXD ic50 = 3.3 uM E18 C12 H18 N2 O4 S2 CN(C)CCS/C....
7 1E72 Ki = 0.6 mM GOX C6 H12 N2 O5 C([C@@H]1[....
8 1E6X - LGC C6 H10 O6 C([C@@H]1[....
9 1E73 - ASC C6 H8 O6 C([C@@H]([....
10 1E6S Ki = 0.6 mM GOX C6 H12 N2 O5 C([C@@H]1[....
11 1UYQ - NFG C12 H13 F N2 O9 c1cc(c(cc1....
12 1BGG - GCO C6 H12 O7 C([C@H]([C....
13 1E4I - NFG C12 H13 F N2 O9 c1cc(c(cc1....
14 4EK7 - BGC C6 H12 O6 C([C@@H]1[....
15 3U57 - DH8 C27 H34 N2 O8 C/C=C/1[C@....
16 3U5Y - SCG C17 H24 O10 COC(=O)C1=....
17 2ZOX - OLA C18 H34 O2 CCCCCCCCC=....
18 2E9M - OLA C18 H34 O2 CCCCCCCCC=....
19 2E9L - OLA C18 H34 O2 CCCCCCCCC=....
20 3AI0 - PNW C12 H15 N O8 c1cc(ccc1[....
21 4IPN - 1FT C12 H23 O13 P S C([C@@H]1[....
22 5N6T - 8P2 C7 H11 N2 O4 C([C@@H]1[....
23 2WBG Ki = 35.2 uM LGS C15 H28 N2 O5 CCCCCCCC/N....
24 2J7H Ki = 53 nM AZF C5 H12 N2 O3 C1[C@H]([C....
25 2J7D Ki = 160 nM GI1 C10 H17 N2 O6 CO[C@@H](c....
26 1W3J Kd = 484 nM OXZ C5 H11 N O4 C1[C@H]([C....
27 2J7C Ki = 10.7 nM IDE C15 H19 N3 O4 c1ccc(cc1)....
28 2J79 Ki = 640 nM GTL C6 H12 N2 O5 C([C@@H]1[....
29 2WC3 Ki = 0.83 uM AM3 C15 H28 N2 O5 CCCCCCCC/N....
30 2J75 - NOY C6 H13 N O4 C1[C@@H]([....
31 2VRJ Ki = 0.28 uM NCW C15 H28 N2 O4 S CCCCCCCCNC....
32 2J7F Ki = 361 nM GI3 C9 H13 N2 O6 c1c([nH]c2....
33 2J77 Ki = 4 uM NOJ C6 H13 N O4 C1[C@@H]([....
34 1UZ1 Ki = 130 nM IFL C6 H11 N O4 C1[C@@H]([....
35 2CBU Kd = 2.1 uM CTS C8 H15 N O4 C1C[N@]2C[....
36 2J7G Ki = 136 nM GI4 C10 H15 N2 O6 c1c([nH]c2....
37 5N6S - 8P5 C13 H23 N4 O5 C(CCN=[N+]....
38 2WC4 Ki = 9.1 uM AMF C15 H28 N2 O4 S CCCCCCCCN=....
39 2CBV Kd = 3.3 uM CGB C7 H13 N O4 C1C[C@]2([....
40 1OIF Kd = 0.019 uM IFM C6 H13 N O3 C1[C@@H]([....
41 2CES Ki = 138 nM GIM C8 H13 N2 O4 c1c[n+]2c(....
42 2J7E Ki = 114 nM GI2 C11 H17 N2 O6 COC(=O)Cc1....
43 2J78 Kd = 384 nM GOX C6 H12 N2 O5 C([C@@H]1[....
44 1OIM Kd = 4.762 uM NOJ C6 H13 N O4 C1[C@@H]([....
45 2CET Ki = 7.5 nM PGI C16 H21 N2 O4 c1ccc(cc1)....
46 2J7B Ki = 174 nM NTZ C6 H10 N4 O4 C([C@@H]1[....
47 4JIE - BMA C6 H12 O6 C([C@@H]1[....
48 3AIV - HBO C9 H9 N O5 COc1ccc2c(....
49 3AIQ - HBO C9 H9 N O5 COc1ccc2c(....
50 3AIR - DNF C6 H4 N2 O5 c1cc(c(cc1....
51 3AIS - HBK BGC n/a n/a
52 3AIW - DNF C6 H4 N2 O5 c1cc(c(cc1....
53 4PTX - BGC C6 H12 O6 C([C@@H]1[....
54 4PTV - TCB C12 H22 O10 S C([C@@H]1[....
55 3GNP - SOG C14 H28 O5 S CCCCCCCCS[....
56 5AYI - BGC C6 H12 O6 C([C@@H]1[....
57 1E56 - GLC HBO n/a n/a
58 1E55 Ki = 76 uM DHR C8 H7 N O2 c1cc(ccc1[....
59 1V08 Ki ~ 1 uM NTZ C6 H10 N4 O4 C([C@@H]1[....
60 1E4N - HBO C9 H9 N O5 COc1ccc2c(....
61 1H49 - HBO BGC n/a n/a
62 5GNX - BGC C6 H12 O6 C([C@@H]1[....
63 5GNY - BGC C6 H12 O6 C([C@@H]1[....
64 5GNZ - BGC C6 H12 O6 C([C@@H]1[....
65 2E40 - LGC C6 H10 O6 C([C@@H]1[....
66 3F5K Ki = 0.024 mM CE5 C30 H52 O26 C([C@@H]1[....
67 4QLL Ka = 2400 M^-1 CTT C24 H42 O21 C([C@@H]1[....
68 4QLJ - CTT C24 H42 O21 C([C@@H]1[....
69 3F5J Ki = 0.052 mM CTT C24 H42 O21 C([C@@H]1[....
70 4QLK Ka = 1800 M^-1 CTT C24 H42 O21 C([C@@H]1[....
71 3F5L Ki = 0.191 mM LB2 C12 H22 O11 C([C@@H]1[....
72 3PTQ - NFG C12 H13 F N2 O9 c1cc(c(cc1....
73 4PBG - BGP C6 H13 O9 P C([C@@H]1[....
74 3CMJ - SRT C4 H6 O6 [C@H]([C@H....
75 1V03 - BGC CCN IPH n/a n/a
76 2O9T - BGC C6 H12 O6 C([C@@H]1[....
77 2O9R Ki = 21 mM TCB C12 H22 O10 S C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NFG; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 NFG 1 1
2 M2F 1 1
3 DCB 0.702703 0.983871
4 NIN MBF BMA BMA 0.658228 0.983871
5 KHP 0.463768 0.777778
6 145 0.44 0.868852
7 147 0.424658 0.836066
8 MBE 0.424658 0.836066
9 GLA NPO 0.424658 0.836066
10 NBZ GLA 0.424658 0.836066
11 PNW 0.424658 0.836066
12 PNA 0.424658 0.836066
13 PNG 0.424658 0.836066
14 GAL NPO 0.424658 0.836066
15 PNJ 0.407895 0.828125
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1E4I; Ligand: NFG; Similar sites found: 185
This union binding pocket(no: 1) in the query (biounit: 1e4i.bio1) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4PNO U5P 0.00005298 0.48234 None
2 3AHQ FAD 0.0008524 0.49502 1.566
3 1JH7 UVC 0.001647 0.4033 1.5873
4 1YMT DR9 0.02185 0.40308 1.62602
5 1EDO NAP 0.002983 0.41738 1.63934
6 4C2X NHW 0.03059 0.41256 1.70732
7 3QCP FAD 0.00118 0.48003 1.78971
8 4MOB ADP 0.003786 0.40554 1.80723
9 4C25 13P 0.0008081 0.40111 1.88679
10 2P8B NSK 0.00000915 0.52542 1.89702
11 3Q2I HP7 0.000000003505 0.61486 1.9774
12 2YYJ 4HP 0.0118 0.40217 2.01342
13 2YYJ FAD 0.0118 0.40217 2.01342
14 4J7Q B7N 0.00253 0.46289 2.1021
15 2GFD RDA 0.03435 0.40514 2.11864
16 1G6O ADP 0.0000222 0.47995 2.12121
17 3LTW HLZ 0.03031 0.40055 2.14286
18 1BGQ RDC 0.04178 0.43234 2.22222
19 3UST FAD 0.001964 0.45442 2.24719
20 4BPM GSH 0.00009884 0.42884 2.24719
21 3RO7 TDR 0.0001669 0.4743 2.26415
22 3K37 BCZ 0.01233 0.40046 2.267
23 1CR1 TTP 0.0004651 0.44527 2.36486
24 1DXY NAD 0.000004348 0.52946 2.4024
25 5T63 ALA ALA ALA ALA 0.000054 0.44994 2.45232
26 2Q2Y ADP 0.02784 0.43788 2.45232
27 2IMP NAI 0.0001313 0.46996 2.46085
28 2ZWS PLM 0.03026 0.43198 2.46085
29 4AF0 IMP 0.0004355 0.43127 2.46085
30 1PIG AGL GLC HMC AGL GLC BGC 0.04553 0.41265 2.46085
31 1RSD PSB 0.00002867 0.52755 2.47934
32 1I9G SAM 0.0007914 0.42085 2.5
33 3BEJ MUF 0.01419 0.42163 2.52101
34 4A8T PAO 0.000001872 0.52218 2.65487
35 1ME8 RVP 0.003248 0.42091 2.68456
36 1F8F NAD 0.00139 0.41998 2.69542
37 1TV5 ORO 0.005165 0.40059 2.7088
38 2NLI FMN 0.003999 0.40146 2.71739
39 2NLI LAC 0.003999 0.40146 2.71739
40 1KYZ FER 0.01921 0.40122 2.73973
41 3O03 NAP 0.0001232 0.45694 2.74914
42 1XMV ADP 0.000699 0.42733 2.80899
43 3VOZ 04A 0.0001063 0.45965 2.85714
44 4TSK NDP 0.001595 0.41958 2.85714
45 3CKZ ZMR 0.001332 0.40949 2.85714
46 1H9G COA MYR 0.01013 0.42193 2.88066
47 1ATL 0QI 0.003788 0.44872 2.9703
48 1JQ5 NAD 0.00000006893 0.61392 2.97297
49 1Z34 2FD 0.00001739 0.48034 2.97872
50 4ORM ORO 0.0484 0.40698 2.99252
51 3EJ0 11X 0.000221 0.41006 3.06122
52 2J07 FAD 0.005191 0.45024 3.09524
53 2X61 CH 0.0008601 0.41334 3.10078
54 2X61 NGA GAL SIA 0.002718 0.41181 3.10078
55 3RLB VIB 0.006555 0.43357 3.125
56 2J4D FAD 0.001238 0.4939 3.13199
57 4KCF AKM 0.005265 0.44999 3.13199
58 4KCF FMN 0.001641 0.40222 3.13199
59 1RP0 AHZ 0.0004728 0.44502 3.16901
60 3QVL 5HY 0.000007621 0.49218 3.26531
61 4TMK T5A 0.008366 0.43048 3.28639
62 3BHO B4P 0.02439 0.42931 3.36538
63 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.000338 0.4288 3.40136
64 1TKU 5RP 0.01872 0.42062 3.43137
65 4IEH 1E9 0.0009665 0.41479 3.5503
66 1ZK4 NAP 0.004293 0.41664 3.58566
67 1ZK4 AC0 0.004293 0.41664 3.58566
68 2EV1 OLA 0.002997 0.45077 3.6036
69 4HZX G39 0.001499 0.4057 3.60825
70 1U3G THF 0.003361 0.42069 3.7037
71 5DS8 GLY 5CT GLY ALA 0.007085 0.44267 3.73832
72 3P0K FAD 0.001668 0.46128 3.7594
73 1GSA ADP 0.0007511 0.42353 3.79747
74 1GSA GSH 0.0005833 0.42094 3.79747
75 3HP9 CF1 0.0004243 0.45975 3.80313
76 1GR0 NAD 0.002234 0.42425 3.81471
77 1RM4 NDP 0.001899 0.41856 3.85757
78 3MMR ABH 0.0001357 0.45371 3.87409
79 2R7K AMZ 0.0004999 0.45709 3.87812
80 2R7K ACP 0.0004999 0.45709 3.87812
81 1EXB NDP 0.00291 0.41902 3.8835
82 1MZC BNE 0.01329 0.40503 3.89016
83 1KZN CBN 0.008269 0.40538 3.90244
84 2Q2V NAD 0.03094 0.40653 3.92157
85 1NTV ASN PHE ASP ASN PRO VAL TYR ARG LYS THR 0.02078 0.40277 3.94737
86 4RJK PYR 0.02539 0.43633 4.02685
87 1T26 NAI 0.001336 0.44115 4.03727
88 1T26 GBD 0.001336 0.44115 4.03727
89 1W55 C 0.00006707 0.45784 4.04313
90 1W55 GPP 0.0000001193 0.45623 4.04313
91 1VQ2 DDN 0.00006549 0.46973 4.14508
92 3OLL EST 0.01916 0.40246 4.16667
93 1MVQ MMA 0.00004365 0.40993 4.23729
94 3K9W 4PS 0.00005697 0.49116 4.27807
95 3K9W ADE 0.00005697 0.49116 4.27807
96 3V1S 0LH 0.001246 0.40651 4.34783
97 1A5Z OXM 0.001218 0.48059 4.38871
98 1A5Z FBP 0.0001827 0.44151 4.38871
99 1IZC PYR 0.00006709 0.41551 4.42478
100 2Q1A 2KT 0.001014 0.40844 4.43686
101 3LEO GSH 0.006943 0.42942 4.51613
102 1OFH ADP 0.00009551 0.46155 4.5977
103 1XX4 BAM 0.005037 0.42799 4.5977
104 1LTH NAD 0.0004431 0.43479 4.70219
105 4EKQ NPO 0.001354 0.44533 4.81283
106 1O9U ADZ 0.006071 0.45357 4.85714
107 3RYC GDP 0.007765 0.41344 4.8951
108 1YBH FAD 0.0006216 0.4498 4.9217
109 1NP7 FAD 0.003239 0.43775 4.9217
110 1YBH P22 0.0001443 0.42676 4.9217
111 1P4C FMN 0.001216 0.42948 5
112 1JA9 NDP 0.00129 0.42997 5.10949
113 1JA9 PYQ 0.0006995 0.40299 5.10949
114 3FWN 6PG 0.007929 0.42448 5.14541
115 1QCA FUA 0.00339 0.41351 5.16432
116 3PHQ KDO 0.0188 0.44984 5.40541
117 4U36 TNR 0.0003406 0.40228 5.41667
118 3C2O NTM 0.0003881 0.4594 5.44218
119 3NOJ PYR 0.002917 0.43838 5.46218
120 3UEC ALA ARG TPO LYS 0.03157 0.40475 5.47945
121 1NPL MAN 0.00000000915 0.52478 5.50459
122 2BTO GTP 0.004814 0.45224 5.55556
123 4FR3 LYS ARG ARG LYS SEP VAL 0.0007776 0.43824 5.55556
124 4FR3 0V4 0.003195 0.41699 5.55556
125 5DRN 5CT 0.009113 0.44835 5.5814
126 2OFE NAG 0.02231 0.40675 5.6338
127 2GN2 C5P 0.0002296 0.44758 5.84795
128 4DA6 GA2 0.0000009399 0.52578 5.92885
129 2GDZ NAD 0.0263 0.4054 5.99251
130 1KW6 BPY 0.000001508 0.52538 6.16438
131 1B9I PXG 0.02221 0.41574 6.18557
132 4WZA ACP 0.0285 0.43266 6.26398
133 1LDM NAD 0.0006091 0.43833 6.38298
134 3OIG NAD 0.001809 0.41927 6.39098
135 3OIG IMJ 0.000448 0.41467 6.39098
136 3MBG FAD 0.003553 0.43374 6.47482
137 3VHZ SOG 0.01078 0.45966 6.48855
138 3VHZ L2P GLC MAN SGA 0.01184 0.45966 6.48855
139 2QHD DAO 0.04609 0.41399 6.55738
140 1C1L GAL BGC 0.02448 0.41009 6.56934
141 2XD9 XD9 0.02737 0.40527 6.58683
142 3EWK FAD 0.0003592 0.51819 6.60793
143 2Q37 3AL 0.02228 0.4019 6.62983
144 2V5E SCR 0.02375 0.42993 6.93069
145 3QDY CBS 0.03915 0.40022 6.99301
146 2Z7I 742 0.02424 0.45377 7.05882
147 3U5S FAD 0.002591 0.45199 7.14286
148 3O55 FAD 0.00276 0.43853 7.2
149 1NVU GTP 0.001979 0.41486 7.22892
150 2GJ3 FAD 0.00008992 0.47435 7.5
151 2HMT NAI 0.0001274 0.44873 7.63889
152 4M6T SAM 0.000178 0.43375 7.65027
153 1O6B ADP 0.000002539 0.50045 7.69231
154 1GXU 2HP 0.00001175 0.47151 7.69231
155 4GQB 0XU 0.0001787 0.44787 7.82998
156 2WLT ASP 0.00004266 0.42531 7.83133
157 3GD8 GOL 0.00007144 0.4219 8.07175
158 5D6C 57S 0.003087 0.47318 8.18182
159 3F81 STT 0.0102 0.44191 8.19672
160 1Y0L HAN 0.00009235 0.55994 8.33333
161 2JEN GLC GLC BGC XYS BGC XYS 0.0006279 0.44282 8.42912
162 2JEN GLC GLC XYS XYS 0.0001926 0.43969 8.42912
163 1OQC FAD 0.002744 0.438 8.8
164 3IS2 FAD 0.005745 0.43582 9.09091
165 3ZZS TRP 0.0006103 0.41319 9.23077
166 2Q8M AMP 0.01378 0.40194 9.33735
167 1J2Z SOG 0.00265 0.41121 9.62963
168 1GUX ASP LEU TYR CYS TYR GLU GLN LEU ASN 0.02705 0.41723 9.63303
169 2PN6 GLN 0.00000007151 0.57898 10
170 1WVC CTP 0.0008581 0.44366 10.0386
171 3Q3C NAD 0.002685 0.40883 10.3679
172 2RHW C0E 0.0002695 0.44885 10.6007
173 4LTN FMN 0.0007075 0.42039 11.6751
174 4LTN NAI 0.001213 0.41673 11.6751
175 4M7J KDA KDO KDO 0.01074 0.43042 11.8721
176 1WWZ ACO 0.04177 0.40884 11.9497
177 1ULE GLA GAL NAG 0.04674 0.40167 12.6667
178 3S9K CIT 0.0008854 0.53564 12.7119
179 1JR8 FAD 0.003903 0.42535 12.8205
180 2DYR PSC 0.01462 0.4196 14.1176
181 4F8L GAL 0.02226 0.4396 14.4828
182 3MB5 SAM 0.0007924 0.42463 14.5098
183 2TOH HBI 0.0001151 0.41625 16.3265
184 1SS4 GSH 0.04026 0.42458 16.3399
185 2CCV A2G 0.000001768 0.47204 21.7822
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