Receptor
PDB id Resolution Class Description Source Keywords
1JYV 1.75 Å EC: 3.2.1.23 E. COLI (LACZ) BETA-GALACTOSIDASE (E537Q) IN COMPLEX WITH ON 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
145 A:2001;
A:2002;
B:2001;
B:2002;
C:2001;
C:2002;
D:2001;
D:2002;
 Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
none;
none;
none;
none;
 submit data
301.249 C12 H15 N O8 c1ccc...
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:8501;
A:8502;
A:8503;
A:8504;
A:8602;
B:8401;
B:8402;
B:8403;
B:8404;
B:8405;
B:8407;
B:8408;
B:8409;
B:8410;
B:8411;
B:8412;
B:8413;
B:8414;
B:8415;
B:8416;
B:8417;
B:8419;
B:8420;
B:8421;
B:8423;
B:8425;
B:8502;
B:8504;
B:8508;
B:8601;
C:8401;
C:8402;
C:8403;
C:8404;
C:8405;
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:8501;
C:8503;
C:8504;
C:8601;
C:8602;
C:8705;
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:8420;
D:8421;
D:8423;
D:8425;
D:8501;
D:8503;
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;
 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;
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none;
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none;
none;
none;
none;
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none;
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none;
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none;
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none;
none;
none;
none;
none;
none;
none;
none;
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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:3003;
A:3005;
A:3105;
B:3001;
B:3002;
B:3003;
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;
Part of Protein;
Part of Protein;
 none;
none;
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;
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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: 145; Similar ligands found: 25
No: Ligand ECFP6 Tc MDL keys Tc
1 145 1 1
2 GAA 0.569231 0.944444
3 SA0 0.564516 0.62963
4 6GR 0.553846 0.648148
5 PNG 0.53125 0.962264
6 PNA 0.53125 0.962264
7 MBE 0.53125 0.962264
8 PNW 0.53125 0.962264
9 GLA NPO 0.53125 0.962264
10 147 0.53125 0.962264
11 NBZ GLA 0.53125 0.962264
12 56N 0.491803 0.622642
13 DCB 0.463415 0.854839
14 KHP 0.461538 0.890909
15 GLA BEZ 0.457143 0.62963
16 3X8 0.441176 0.6
17 NFG 0.44 0.868852
18 M2F 0.44 0.868852
19 GAT 0.4375 0.690909
20 MBF NIN BMA BMA 0.436782 0.854839
21 GAL PHB 0.432836 0.611111
22 NPJ 0.423077 0.927273
23 NGB 0.423077 0.927273
24 RCB 0.4125 0.927273
25 CWK 0.410256 0.6
Similar Ligands (3D)
Ligand no: 1; Ligand: 145; Similar ligands found: 127
No: Ligand Similarity coefficient
1 Z16 0.9304
2 Z2T 0.9300
3 6EN 0.9298
4 GLC GAL 0.9284
5 MHD GAL 0.9272
6 IFM BGC 0.9239
7 BGC GAL 0.9231
8 ID8 0.9218
9 6J3 0.9210
10 TLF 0.9198
11 17C 0.9127
12 NOY BGC 0.9111
13 CJZ 0.9109
14 43S 0.9083
15 5E4 0.9070
16 IMQ 0.9028
17 GLC GLC 0.8995
18 683 0.8994
19 BGC OXZ 0.8986
20 FUC GAL 0.8981
21 636 0.8966
22 FLF 0.8958
23 9MR 0.8951
24 BNY 0.8942
25 43U 0.8921
26 PA1 GCS 0.8896
27 GLC BGC 0.8894
28 HO4 0.8874
29 D1M 0.8868
30 7NU 0.8853
31 U19 0.8846
32 MBG GAL 0.8837
33 64I 0.8836
34 4GU 0.8832
35 AOD 0.8829
36 SGV 0.8822
37 JMS 0.8810
38 LM7 0.8807
39 CF1 0.8806
40 GAL GAL 0.8803
41 581 0.8801
42 GMP 0.8798
43 FRU GAL 0.8796
44 59Y 0.8795
45 ZT2 0.8791
46 XYP AHR 0.8789
47 BQZ 0.8782
48 YIO GAL 0.8769
49 RVN 0.8764
50 2FA 0.8762
51 CMU 0.8757
52 M0Y 0.8756
53 MTA 0.8753
54 4P8 0.8752
55 TO1 0.8746
56 9RM 0.8736
57 7CI 0.8735
58 IFM BMA 0.8730
59 A4G 0.8730
60 QLH 0.8727
61 XTS 0.8727
62 6CR 0.8724
63 XZ8 0.8722
64 RPP 0.8715
65 BMA IFM 0.8714
66 5ID 0.8712
67 2FD 0.8712
68 LI4 0.8710
69 Q2R 0.8706
70 GLA GLA 0.8706
71 HDU 0.8699
72 XYS XYP 0.8694
73 U98 0.8688
74 FMB 0.8686
75 3B4 0.8683
76 9CE 0.8682
77 ZT4 0.8673
78 IA2 0.8673
79 ADN 0.8669
80 2GD 0.8658
81 4UO 0.8655
82 TBN 0.8653
83 4E5 0.8639
84 ELH 0.8639
85 IMG 0.8637
86 8P3 0.8637
87 9FN 0.8636
88 ISX 0.8636
89 HMD 0.8631
90 BGC GLC 0.8630
91 DBQ 0.8629
92 D2M 0.8629
93 DIF 0.8629
94 38B 0.8626
95 GCS GCS 0.8624
96 GNG 0.8624
97 NOS 0.8615
98 C0H 0.8614
99 NNR 0.8613
100 XIF XYP 0.8609
101 B1T 0.8609
102 ZMG 0.8606
103 5CD 0.8601
104 ZYW 0.8601
105 LG7 0.8597
106 DK4 0.8597
107 MBG GLA 0.8596
108 XYP XIF 0.8595
109 RR7 GLC 0.8590
110 67B 0.8588
111 6PB 0.8588
112 MTH 0.8580
113 5AD 0.8580
114 EAJ 0.8576
115 5JT 0.8570
116 P2L 0.8569
117 1FL 0.8565
118 AKD 0.8560
119 5I5 0.8558
120 5AV 0.8547
121 MYG 0.8546
122 AD3 0.8540
123 2LX 0.8536
124 1ZC 0.8536
125 K10 0.8535
126 MA1 GLC 0.8528
127 NIR 0.8526
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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