Receptor
PDB id Resolution Class Description Source Keywords
1JYW 1.55 Å EC: 3.2.1.23 E. COLI (LACZ) BETA-GALACTOSIDASE (E537Q) IN COMPLEX WITH PN ESCHERICHIA COLI TIM BARREL (ALPHA/BETA BARREL) JELLY-ROLL BARREL IMMUNOGLOBETA SUPERSANDWICH HYDROLASE
Ref.: A STRUCTURAL VIEW OF THE ACTION OF ESCHERICHIA COLI BETA-GALACTOSIDASE BIOCHEMISTRY V. 40 14781 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
147 A:2001;
B:2001;
C:2001;
D:2001;
 Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
 submit data
301.249 C12 H15 N O8 c1cc(...
DMS A:8401;
A:8402;
A:8403;
A:8404;
A:8405;
A:8406;
A:8407;
A:8408;
A:8409;
A:8410;
A:8411;
A:8412;
A:8413;
A:8414;
A:8415;
A:8416;
A:8417;
A:8419;
A:8420;
A:8421;
A:8423;
A:8425;
A:8427;
A:8501;
A:8502;
A:8504;
A:8602;
B:8401;
B:8402;
B:8403;
B:8404;
B:8405;
B:8406;
B:8407;
B:8408;
B:8409;
B:8410;
B:8411;
B:8412;
B:8413;
B:8414;
B:8415;
B:8416;
B:8417;
B:8420;
B:8421;
B:8423;
B:8425;
B:8427;
B:8502;
B:8504;
B:8506;
B:8508;
B:8601;
C:8401;
C:8402;
C:8403;
C:8404;
C:8405;
C:8406;
C:8407;
C:8408;
C:8409;
C:8410;
C:8411;
C:8412;
C:8413;
C:8414;
C:8415;
C:8416;
C:8417;
C:8419;
C:8420;
C:8421;
C:8423;
C:8425;
C:8427;
C:8501;
C:8504;
C:8506;
C:8601;
C:8602;
D:8401;
D:8402;
D:8403;
D:8404;
D:8405;
D:8406;
D:8407;
D:8408;
D:8409;
D:8410;
D:8411;
D:8412;
D:8413;
D:8414;
D:8415;
D:8416;
D:8417;
D:8419;
D:8421;
D:8423;
D:8425;
D:8427;
D:8501;
D:8508;
D:8701;
D:8703;
D:8705;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
78.133 C2 H6 O S CS(=O...
MG A:3001;
A:3002;
A:3005;
A:3105;
B:3001;
B:3002;
B:3105;
C:3001;
C:3002;
C:3006;
C:3105;
D:3001;
D:3002;
D:3005;
D:3105;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
24.305 Mg [Mg+2...
NA A:3101;
A:3102;
A:3103;
A:3104;
B:3101;
B:3102;
B:3103;
B:3104;
C:3101;
C:3102;
C:3103;
C:3104;
D:3101;
D:3102;
D:3103;
D:3104;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3VDB 2.05 Å EC: 3.2.1.23 E. COLI (LACZ) BETA-GALACTOSIDASE (N460T) IN COMPLEX WITH GALACTONOLACTONE ESCHERICHIA COLI TRANSITION STATE STABILIZATION SUBSTRATE BINDING 2-STAGE BTIM BARREL (ALPHA/BETA BARREL) JELLY-ROLL BARREL IMMUNOGLBETA SUPERSANDWICH GLYCOSIDASE HYDROLASE
Ref.: SUBSTITUTION FOR ASN460 CRIPPLES {BETA}-GALACTOSIDA (ESCHERICHIA COLI) BY INCREASING SUBSTRATE AFFINITY DECREASING TRANSITION STATE STABILITY. ARCH.BIOCHEM.BIOPHYS. V. 521 51 2012
Members (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 15 families.
1 3T08 Ki = 0.91 mM IPT C9 H18 O5 S CC(C)S[C@H....
2 3I3B Ki = 5.9 mM 149 C6 H10 O6 C([C@@H]1[....
3 1JYW - 147 C12 H15 N O8 c1cc(ccc1[....
4 3VD9 Ki = 0.1 mM IPT C9 H18 O5 S CC(C)S[C@H....
5 3T09 Ki = 0.16 mM 149 C6 H10 O6 C([C@@H]1[....
6 3T2Q Ki = 0.22 mM 149 C6 H10 O6 C([C@@H]1[....
7 1JYN - BGC GAL n/a n/a
8 1JZ7 Ki ~ 400 mM GAL C6 H12 O6 C([C@@H]1[....
9 3CZJ - 149 C6 H10 O6 C([C@@H]1[....
10 3VDB Ki = 3.03 mM 149 C6 H10 O6 C([C@@H]1[....
11 3T0D Ki = 4.3 mM 149 C6 H10 O6 C([C@@H]1[....
12 1JZ8 - TAR C4 H6 O6 [C@H]([C@@....
13 1PX4 Ki = 0.59 mM IPT C9 H18 O5 S CC(C)S[C@H....
14 4DUW - BGC GAL n/a n/a
15 3T0B Ki = 0.05 mM IPT C9 H18 O5 S CC(C)S[C@H....
16 1JZ5 - 149 C6 H10 O6 C([C@@H]1[....
17 1JYV - 145 C12 H15 N O8 c1ccc(c(c1....
18 1JYX - IPT C9 H18 O5 S CC(C)S[C@H....
19 1JZ6 - GTZ C6 H10 N4 O4 C([C@@H]1[....
20 3VD4 Ki = 0.015 mM IPT C9 H18 O5 S CC(C)S[C@H....
21 4DUX - 0MK C5 H10 O5 C1[C@@H]([....
22 3I3D Ki = 10.3 mM IPT C9 H18 O5 S CC(C)S[C@H....
23 3DYO Ki = 5 mM IPT C9 H18 O5 S CC(C)S[C@H....
70% Homology Family (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 3T08 Ki = 0.91 mM IPT C9 H18 O5 S CC(C)S[C@H....
2 3I3B Ki = 5.9 mM 149 C6 H10 O6 C([C@@H]1[....
3 1JYW - 147 C12 H15 N O8 c1cc(ccc1[....
4 3VD9 Ki = 0.1 mM IPT C9 H18 O5 S CC(C)S[C@H....
5 3T09 Ki = 0.16 mM 149 C6 H10 O6 C([C@@H]1[....
6 3T2Q Ki = 0.22 mM 149 C6 H10 O6 C([C@@H]1[....
7 1JYN - BGC GAL n/a n/a
8 1JZ7 Ki ~ 400 mM GAL C6 H12 O6 C([C@@H]1[....
9 3CZJ - 149 C6 H10 O6 C([C@@H]1[....
10 3VDB Ki = 3.03 mM 149 C6 H10 O6 C([C@@H]1[....
11 3T0D Ki = 4.3 mM 149 C6 H10 O6 C([C@@H]1[....
12 1JZ8 - TAR C4 H6 O6 [C@H]([C@@....
13 1PX4 Ki = 0.59 mM IPT C9 H18 O5 S CC(C)S[C@H....
14 4DUW - BGC GAL n/a n/a
15 3T0B Ki = 0.05 mM IPT C9 H18 O5 S CC(C)S[C@H....
16 1JZ5 - 149 C6 H10 O6 C([C@@H]1[....
17 1JYV - 145 C12 H15 N O8 c1ccc(c(c1....
18 1JYX - IPT C9 H18 O5 S CC(C)S[C@H....
19 1JZ6 - GTZ C6 H10 N4 O4 C([C@@H]1[....
20 3VD4 Ki = 0.015 mM IPT C9 H18 O5 S CC(C)S[C@H....
21 4DUX - 0MK C5 H10 O5 C1[C@@H]([....
22 3I3D Ki = 10.3 mM IPT C9 H18 O5 S CC(C)S[C@H....
23 3DYO Ki = 5 mM IPT C9 H18 O5 S CC(C)S[C@H....
50% Homology Family (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 3T08 Ki = 0.91 mM IPT C9 H18 O5 S CC(C)S[C@H....
2 3I3B Ki = 5.9 mM 149 C6 H10 O6 C([C@@H]1[....
3 1JYW - 147 C12 H15 N O8 c1cc(ccc1[....
4 3VD9 Ki = 0.1 mM IPT C9 H18 O5 S CC(C)S[C@H....
5 3T09 Ki = 0.16 mM 149 C6 H10 O6 C([C@@H]1[....
6 3T2Q Ki = 0.22 mM 149 C6 H10 O6 C([C@@H]1[....
7 1JYN - BGC GAL n/a n/a
8 1JZ7 Ki ~ 400 mM GAL C6 H12 O6 C([C@@H]1[....
9 3CZJ - 149 C6 H10 O6 C([C@@H]1[....
10 3VDB Ki = 3.03 mM 149 C6 H10 O6 C([C@@H]1[....
11 3T0D Ki = 4.3 mM 149 C6 H10 O6 C([C@@H]1[....
12 1JZ8 - TAR C4 H6 O6 [C@H]([C@@....
13 1PX4 Ki = 0.59 mM IPT C9 H18 O5 S CC(C)S[C@H....
14 4DUW - BGC GAL n/a n/a
15 3T0B Ki = 0.05 mM IPT C9 H18 O5 S CC(C)S[C@H....
16 1JZ5 - 149 C6 H10 O6 C([C@@H]1[....
17 1JYV - 145 C12 H15 N O8 c1ccc(c(c1....
18 1JYX - IPT C9 H18 O5 S CC(C)S[C@H....
19 1JZ6 - GTZ C6 H10 N4 O4 C([C@@H]1[....
20 3VD4 Ki = 0.015 mM IPT C9 H18 O5 S CC(C)S[C@H....
21 4DUX - 0MK C5 H10 O5 C1[C@@H]([....
22 3I3D Ki = 10.3 mM IPT C9 H18 O5 S CC(C)S[C@H....
23 3DYO Ki = 5 mM IPT C9 H18 O5 S CC(C)S[C@H....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 147; Similar ligands found: 47
No: Ligand ECFP6 Tc MDL keys Tc
1 GLA NPO 1 1
2 NBZ GLA 1 1
3 PNA 1 1
4 PNW 1 1
5 MBE 1 1
6 147 1 1
7 PNG 1 1
8 KHP 0.895833 0.924528
9 NGB 0.754098 0.962264
10 NPJ 0.725806 0.962264
11 NSQ 0.706897 0.731343
12 RCB 0.703125 0.962264
13 GAA 0.661017 0.980769
14 PNJ 0.644068 0.910714
15 GAT 0.62963 0.716981
16 JFZ 0.614035 0.846154
17 GAL PHB 0.614035 0.634615
18 56N 0.611111 0.647059
19 LEC 0.590909 0.836066
20 6ZC 0.590909 0.836066
21 3XN 0.589041 0.809524
22 XTG 0.577465 0.862069
23 A2G NPO GAL 0.575342 0.809524
24 C3G 0.57377 0.830189
25 3X8 0.566667 0.622642
26 HNW 0.548387 0.611111
27 145 0.53125 0.962264
28 LAM 0.530864 0.910714
29 GLA BEZ 0.507692 0.653846
30 6Y2 0.493671 0.796875
31 LEC NGA 0.493671 0.796875
32 BDP NPO NDG BDP NDG 0.442105 0.796875
33 DCB 0.432099 0.822581
34 BDP NPO GNS BDP 0.431579 0.675676
35 SA0 0.430769 0.622642
36 BDP NPO GNS BDP GNS BDP GNS 0.427083 0.689189
37 6GR 0.426471 0.641509
38 A24 0.425287 0.689189
39 1DM 0.425287 0.68
40 NFG 0.424658 0.836066
41 M2F 0.424658 0.836066
42 7KP 0.410959 0.622642
43 04G GAL 0.407895 0.637931
44 MBF NIN BMA BMA 0.406977 0.822581
45 A32 0.406593 0.689189
46 XYS NPO XYS 0.405405 0.907407
47 AI1 0.4 0.610169
Similar Ligands (3D)
Ligand no: 1; Ligand: 147; Similar ligands found: 169
No: Ligand Similarity coefficient
1 GAL NPO 0.9909
2 BO1 0.9350
3 6T5 0.9231
4 MRE 0.9221
5 F1T 0.9214
6 ZZ1 GAL 0.9174
7 CT7 0.9133
8 40W 0.9091
9 KUQ 0.9042
10 QC1 0.9040
11 5YA 0.9027
12 73E 0.9025
13 F0C 0.9020
14 KVQ 0.9004
15 697 0.8987
16 GLA GAL 0.8980
17 6MY 0.8974
18 NAR 0.8969
19 UKW 0.8954
20 8E3 0.8951
21 88X 0.8945
22 5WW 0.8941
23 7NU 0.8931
24 MHD GAL 0.8924
25 CWP 0.8915
26 22M 0.8914
27 NU3 0.8904
28 GAL BGC 0.8894
29 KVN 0.8887
30 GLC GLA 0.8880
31 4K9 0.8874
32 7ZO 0.8872
33 121 0.8871
34 801 0.8871
35 U55 0.8870
36 O9Z 0.8869
37 BNY 0.8868
38 PTQ 0.8868
39 QTJ 0.8866
40 YX0 0.8866
41 0QX 0.8865
42 KVW 0.8862
43 TYP 0.8861
44 338 0.8855
45 ZZ1 GLA 0.8845
46 MHB 0.8843
47 AGI 0.8840
48 NPZ 0.8832
49 O9T 0.8825
50 DMB 0.8814
51 TCW 0.8814
52 3TI 0.8812
53 5TU 0.8812
54 244 0.8811
55 SIJ 0.8810
56 INI 0.8809
57 LZK 0.8806
58 LU2 0.8800
59 205 0.8793
60 2UV 0.8792
61 120 0.8790
62 1FL 0.8786
63 2OX 0.8784
64 15I 0.8782
65 25K 0.8772
66 6BK 0.8771
67 TH1 0.8767
68 AV6 0.8762
69 OSY 0.8760
70 PU2 0.8757
71 T5J 0.8756
72 MQ1 0.8752
73 6JP 0.8745
74 J8D 0.8743
75 3WK 0.8743
76 M01 0.8741
77 BGC BGC 0.8738
78 ECZ 0.8732
79 EMU 0.8729
80 FLF 0.8729
81 LVE 0.8727
82 XYS XYP 0.8727
83 FL9 0.8725
84 SAK 0.8722
85 LOX XYP 0.8720
86 7FZ 0.8714
87 PCG 0.8713
88 BGC GAL 0.8713
89 35G 0.8712
90 JD7 0.8706
91 122 0.8704
92 GYZ 0.8702
93 S1C 0.8702
94 JE7 0.8696
95 TOP 0.8693
96 MRI 0.8691
97 TVZ 0.8690
98 TVC 0.8689
99 XYP XIM 0.8689
100 NQE 0.8687
101 STL 0.8687
102 AYS 0.8685
103 KMP 0.8683
104 E9L 0.8682
105 QRQ 0.8682
106 9K2 0.8680
107 MGL GAL 0.8680
108 MXA 0.8678
109 J90 0.8677
110 GLC GAL 0.8676
111 GVI 0.8673
112 OUA 0.8672
113 BXZ 0.8670
114 XYP XYP 0.8669
115 AX4 0.8665
116 OUG 0.8663
117 4K2 0.8660
118 MQS 0.8658
119 AUY 0.8658
120 NW1 0.8657
121 5R9 0.8655
122 2ZI 0.8652
123 7GY 0.8650
124 BJ4 0.8649
125 1UT 0.8647
126 VT3 0.8647
127 F18 0.8644
128 CDJ 0.8643
129 NQK 0.8641
130 056 0.8640
131 IY5 0.8638
132 9PP 0.8637
133 MTA 0.8633
134 6H2 0.8631
135 5R8 0.8631
136 1OX 0.8629
137 LKS 0.8619
138 M3W 0.8619
139 W2E 0.8618
140 UAY 0.8613
141 FYJ 0.8613
142 LZJ 0.8610
143 DIH 0.8605
144 XYS XYS 0.8604
145 CA2 0.8604
146 GLC BGC 0.8601
147 BQZ 0.8599
148 XAV 0.8596
149 3CA 0.8595
150 UN4 0.8592
151 3WJ 0.8591
152 JFS 0.8591
153 J8G 0.8585
154 BMA GAL 0.8583
155 GLC IFM 0.8580
156 7WD 0.8579
157 ELH 0.8576
158 U4J 0.8567
159 91F 0.8565
160 5XM 0.8564
161 OAK 0.8557
162 4KN 0.8557
163 ZEA 0.8554
164 4ZF 0.8551
165 YJX 0.8551
166 XYS AZI XYS 0.8543
167 CMZ 0.8538
168 CC2 0.8531
169 P34 0.8511
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3VDB; Ligand: 149; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3vdb.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3VDB; Ligand: 149; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3vdb.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3VDB; Ligand: 149; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3vdb.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3VDB; Ligand: 149; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3vdb.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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