-->
Receptor
PDB id Resolution Class Description Source Keywords
3A23 1.9 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF BETA-L-ARABINOPYRANOSIDASE COMPLEXED WI GALACTOSE STREPTOMYCES AVERMITILIS BETA-ALPHA-BARREL GREEK KEY MOTIF BETA-JELLYROLL BETA-TREHYDROLASE
Ref.: A BETA-L-ARABINOPYRANOSIDASE FROM STREPTOMYCES AVER IS A NOVEL MEMBER OF GLYCOSIDE HYDROLASE FAMILY 27. J.BIOL.CHEM. V. 284 25097 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1PG A:962;
B:963;
Invalid;
Invalid;
none;
none;
submit data
252.305 C11 H24 O6 COCCO...
EPE B:951;
Invalid;
none;
submit data
238.305 C8 H18 N2 O4 S C1CN(...
GAL A:801;
B:851;
B:881;
Valid;
Valid;
Valid;
none;
none;
none;
Ka = 610 M^-1
180.156 C6 H12 O6 C([C@...
GOL A:901;
A:902;
A:903;
A:911;
A:912;
A:914;
A:915;
A:917;
A:919;
A:921;
A:925;
A:927;
B:904;
B:905;
B:913;
B:918;
B:920;
B:924;
B:934;
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;
submit data
92.094 C3 H8 O3 C(C(C...
SO4 A:971;
A:974;
A:975;
B:972;
B:973;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3A23 1.9 Å EC: 3.-.-.- CRYSTAL STRUCTURE OF BETA-L-ARABINOPYRANOSIDASE COMPLEXED WI GALACTOSE STREPTOMYCES AVERMITILIS BETA-ALPHA-BARREL GREEK KEY MOTIF BETA-JELLYROLL BETA-TREHYDROLASE
Ref.: A BETA-L-ARABINOPYRANOSIDASE FROM STREPTOMYCES AVER IS A NOVEL MEMBER OF GLYCOSIDE HYDROLASE FAMILY 27. J.BIOL.CHEM. V. 284 25097 2009
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 253 families.
1 3A22 Ka = 150 M^-1 ARA C5 H10 O5 C1[C@@H]([....
2 3A23 Ka = 610 M^-1 GAL C6 H12 O6 C([C@@H]1[....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 209 families.
1 3A22 Ka = 150 M^-1 ARA C5 H10 O5 C1[C@@H]([....
2 3A23 Ka = 610 M^-1 GAL C6 H12 O6 C([C@@H]1[....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 173 families.
1 3A22 Ka = 150 M^-1 ARA C5 H10 O5 C1[C@@H]([....
2 3A23 Ka = 610 M^-1 GAL C6 H12 O6 C([C@@H]1[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GAL; Similar ligands found: 142
No: Ligand ECFP6 Tc MDL keys Tc
1 WOO 1 1
2 GLC 1 1
3 BGC 1 1
4 ALL 1 1
5 BMA 1 1
6 GXL 1 1
7 GIV 1 1
8 GAL 1 1
9 MAN 1 1
10 GLA 1 1
11 Z6J 0.653846 0.866667
12 32O 0.653846 0.866667
13 RIB 0.653846 0.866667
14 FUB 0.653846 0.866667
15 AHR 0.653846 0.866667
16 MLB 0.511628 0.848485
17 GLC GLC 0.511628 0.848485
18 BGC GLC 0.511628 0.848485
19 BGC GLA 0.511628 0.848485
20 GLA BMA 0.511628 0.848485
21 MAN BMA 0.511628 0.848485
22 BMA GLA 0.511628 0.848485
23 GLA BGC 0.511628 0.848485
24 MAN MAN 0.511628 0.848485
25 GLA GLC 0.511628 0.848485
26 BMA MAN 0.511628 0.848485
27 GAL GLC 0.511628 0.848485
28 GAL GAL 0.511628 0.848485
29 LAK 0.511628 0.848485
30 GLC BGC 0.511628 0.848485
31 YDR 0.5 0.8
32 GLC GLC GLC GLC BGC 0.488889 0.848485
33 GLC GLC GLC 0.488889 0.848485
34 MAN MAN MAN 0.488889 0.848485
35 BMA MAN MAN 0.488889 0.848485
36 GLC GLC GLC GLC GLC BGC 0.488889 0.848485
37 EMZ 0.472222 0.794118
38 BG6 0.461538 0.675
39 BGP 0.461538 0.675
40 G6P 0.461538 0.675
41 M6P 0.461538 0.675
42 M6D 0.461538 0.675
43 A6P 0.461538 0.675
44 GAF 0.457143 0.875
45 SHG 0.457143 0.875
46 2FG 0.457143 0.875
47 G2F 0.457143 0.875
48 2H5 0.457143 0.875
49 GCS 0.457143 0.777778
50 1GN 0.457143 0.777778
51 X6X 0.457143 0.777778
52 PA1 0.457143 0.777778
53 95Z 0.457143 0.777778
54 G3F 0.457143 0.875
55 NGR 0.454545 0.848485
56 MAL 0.454545 0.848485
57 MAN GLC 0.454545 0.848485
58 GAL BGC 0.454545 0.848485
59 GLA GLA 0.454545 0.848485
60 BGC BMA 0.454545 0.848485
61 M3M 0.454545 0.848485
62 GLA GAL 0.454545 0.848485
63 MAB 0.454545 0.848485
64 GLC GAL 0.454545 0.848485
65 B2G 0.454545 0.848485
66 LBT 0.454545 0.848485
67 BMA GAL 0.454545 0.848485
68 LAT 0.454545 0.848485
69 BGC GAL 0.454545 0.848485
70 CBI 0.454545 0.848485
71 CBK 0.454545 0.848485
72 N9S 0.454545 0.848485
73 LB2 0.454545 0.848485
74 3MG 0.444444 0.875
75 TCB 0.444444 0.8
76 GLC SGC 0.444444 0.8
77 YIO 0.441176 0.870968
78 2GS 0.432432 0.875
79 2M4 0.431818 0.848485
80 AHR AHR 0.428571 0.764706
81 GLF 0.428571 0.84375
82 FUB AHR 0.428571 0.764706
83 MAN BMA BMA 0.416667 0.848485
84 BMA MAN BMA 0.416667 0.848485
85 CTR 0.416667 0.848485
86 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.416667 0.848485
87 GLA GAL BGC 0.416667 0.848485
88 CE5 0.416667 0.848485
89 MLR 0.416667 0.848485
90 CE6 0.416667 0.848485
91 MT7 0.416667 0.848485
92 BMA BMA BMA 0.416667 0.848485
93 GLC BGC BGC BGC BGC 0.416667 0.848485
94 MAN MAN BMA BMA BMA BMA 0.416667 0.848485
95 BGC BGC BGC BGC BGC 0.416667 0.848485
96 BGC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
97 BGC GLC GLC 0.416667 0.848485
98 BMA BMA BMA BMA BMA 0.416667 0.848485
99 MAN BMA BMA BMA BMA 0.416667 0.848485
100 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
101 GLC BGC BGC BGC BGC BGC 0.416667 0.848485
102 MAN BMA BMA BMA BMA BMA 0.416667 0.848485
103 BGC BGC BGC BGC BGC BGC 0.416667 0.848485
104 BGC GLC GLC GLC 0.416667 0.848485
105 BGC BGC BGC GLC 0.416667 0.848485
106 CTT 0.416667 0.848485
107 GLA GAL GLC 0.416667 0.848485
108 MTT 0.416667 0.848485
109 GLC BGC BGC BGC 0.416667 0.848485
110 GLC GLC BGC 0.416667 0.848485
111 CEY 0.416667 0.848485
112 B4G 0.416667 0.848485
113 CE8 0.416667 0.848485
114 BMA BMA BMA BMA BMA BMA 0.416667 0.848485
115 GAL FUC 0.416667 0.848485
116 DXI 0.416667 0.848485
117 GLC BGC GLC 0.416667 0.848485
118 CT3 0.416667 0.848485
119 GAL GAL GAL 0.416667 0.848485
120 GLC GLC GLC GLC GLC 0.416667 0.848485
121 BGC BGC BGC BGC 0.416667 0.848485
122 BGC BGC BGC 0.416667 0.848485
123 BGC BGC GLC 0.416667 0.848485
124 CEX 0.416667 0.848485
125 GLC GAL GAL 0.416667 0.848485
126 BGC GLC GLC GLC GLC 0.416667 0.848485
127 GLC BGC BGC 0.416667 0.848485
128 GS1 GLC GS1 0.408163 0.8
129 SGC SGC BGC 0.408163 0.8
130 BGC BGC BGC GLC BGC BGC 0.408163 0.848485
131 GLC BGC BGC BGC BGC BGC BGC 0.408163 0.848485
132 1LL 0.405405 0.771429
133 TDG 0.405405 0.771429
134 TRE 0.405405 0.848485
135 NDG 0.404762 0.7
136 NGA 0.404762 0.7
137 NAG 0.404762 0.7
138 HSQ 0.404762 0.7
139 A2G 0.404762 0.7
140 BM3 0.404762 0.7
141 FUB AHR AHR 0.4 0.764706
142 AHR AHR AHR AHR AHR AHR 0.4 0.764706
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3A23; Ligand: GAL; Similar sites found with APoc: 131
This union binding pocket(no: 1) in the query (biounit: 3a23.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 1E4E ADP 1.16618
2 4LOC OXM 1.30293
3 2Q09 DI6 1.44231
4 5KF6 TFB 1.4658
5 5KF6 FAD 1.4658
6 2G50 PYR 1.50943
7 2BJ4 OHT 1.5873
8 3II1 BGC 1.68224
9 3K5I ADP 1.73697
10 3K5I AIR 1.73697
11 1EE0 CAA 1.74129
12 3L4U DSK 1.79153
13 4O8A FAD 1.9544
14 1YIQ PQQ 1.9544
15 4WB7 ATP 1.97531
16 4CFP NAG AMU NAG AMV 2.05279
17 3LPP KTL 2.11726
18 4AMW 5DI 2.11726
19 4WB6 ATP 2.28571
20 4RW3 IPD 2.31788
21 5XVG 8FX 2.38908
22 3V78 ET 2.40385
23 4EAY CS2 2.41546
24 3EMZ HXH 2.41692
25 4H6Q FAD 2.5641
26 5ZI7 GLU 2.60586
27 3CV2 OXL 2.63158
28 3DLS ADP 2.68657
29 3HVJ 705 2.71493
30 3UES DFU 2.71967
31 4B9Z ACR 2.76873
32 5LI1 ANP 2.82486
33 5H62 UDP 2.87356
34 1E5F PLP 2.9703
35 3KO0 TFP 2.9703
36 4Q0A 4OA 2.98013
37 3NJ4 AFX 2.98851
38 3WEO ACR GLC GLC GLC GLC 3.09446
39 2JIG PD2 3.125
40 3E85 BSU 3.16456
41 6C0T EE4 3.17003
42 1UR1 XYS XYP AHR 3.1746
43 4WW7 AMP 3.20856
44 5E1Q LAT GLA 3.25733
45 5DKY NOJ 3.25733
46 5F7U GLC GLC GLC 3.25733
47 5DV2 C5P 3.26633
48 1IR3 ANP 3.26797
49 3G9E RO7 3.32103
50 5ML3 DL3 3.3557
51 3C2O NTM 3.40136
52 6DAM PQQ 3.4202
53 2QUN FUD 3.44828
54 4I9A NCN 3.47222
55 1ESM COA 3.48101
56 1RPN NDP 3.58209
57 5FYR INS 3.69128
58 4NE2 SH2 3.89222
59 4NE2 ADP 3.89222
60 1R87 XYP XYP XYP 3.95778
61 5EIB GTP 3.99113
62 2D0V PQQ 4.16667
63 1PHK ATP 4.36242
64 2XN2 GLA 4.39739
65 3UPY FOM 4.49438
66 5D4Y BXP 4.50704
67 1VBR XYS XYP 4.57317
68 2YG2 FLC 4.65116
69 2YG2 S1P 4.65116
70 6FKW PQQ 4.67938
71 5HQA ACR 4.72313
72 1P7T PYR 4.72313
73 2V2V V12 4.79705
74 5DRB 5FJ 4.811
75 1OFD FMN 4.88599
76 1OFD AKG 4.88599
77 4EUO ABU 5
78 5XQW 8EU 5.06912
79 3U6W KIV 5.15223
80 1UJP CIT 5.16605
81 2YFO GLA 5.21173
82 2YFO GAL 5.21173
83 3VQ2 LP4 LP5 MYR DAO 5.28053
84 4XPQ FUL 5.37459
85 4NMC FAD 5.37459
86 5NN6 MIG 5.37459
87 6GVD FDK 5.56522
88 1QPR PPC 5.6338
89 2FGL XYS XYS XYS 5.64972
90 5H9O GLC 5.68182
91 3X0Y FMN 5.7554
92 1B3X XYP XYP XYP 5.96026
93 1O68 KIV 6.18182
94 2JLD AG1 6.19048
95 2IO8 ADP 6.35179
96 3WUG XYP 6.38978
97 4N02 FNR 6.44258
98 5HV0 AKG 6.91244
99 1SR7 MOF 6.94981
100 5NBW 8SK 7.00935
101 2HOX P1T 7.25995
102 2BNJ XYP XYP AHR FER 7.26073
103 2QL9 CIT 7.51445
104 1V0L XIF XYP 7.66773
105 5UR1 YY9 7.71704
106 5IDB BMA 7.74648
107 3QXV MTX 7.93651
108 2GBP BGC 8.41424
109 5AWQ GLC GLC GLC 9.67213
110 4Y24 TD2 9.74026
111 3IDB ANP 9.93789
112 2PT9 S4M 9.96885
113 5ITZ GDP 10.0775
114 1Y0G 8PP 10.9948
115 3OYW TDG 11.194
116 1MJJ HAL 11.4155
117 1G72 PQQ 11.5942
118 1S4M LUM 11.9454
119 1DZK PRZ 12.7389
120 5UKL SIX 12.9032
121 4QTB 38Z 13.1579
122 2UVO NAG 13.4503
123 4AML GYU 13.4503
124 2UVO NDG 13.4503
125 1FH8 XYP XIF 13.7821
126 4AIA ADK 13.8298
127 2I74 MAN MAN MAN MAN 14.2857
128 5HJO XD3 14.4578
129 3S5Y DGJ 39.6985
130 1KTC NGA 46.4198
131 3H55 GLA 47
Pocket No.: 2; Query (leader) PDB : 3A23; Ligand: GAL; Similar sites found with APoc: 24
This union binding pocket(no: 2) in the query (biounit: 3a23.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 1KJ8 ATP 1.79028
2 1EC9 XYH 1.79372
3 3OBT SLB 1.84332
4 2O07 MTA 1.97368
5 5UN9 NHT 2.18254
6 4FC7 NAP 3.2491
7 4FC7 COA 3.2491
8 4BFW ZVW 4.08805
9 4XUC SAM 4.12844
10 4XUC 43G 4.12844
11 4AQL TXC 4.20168
12 5JFS 6K0 4.54545
13 2G37 FAD 4.89297
14 2ZGY GDP 5.3125
15 1X8D RNS 5.76923
16 3KFC 61X 5.92885
17 4AUA 4AU 6.18893
18 5CXX FER 6.54545
19 4EUU BX7 6.58307
20 3R77 QLI 7.6555
21 1K7T NAG GAL 11.828
22 3MTX PGT 14.5695
23 1SGJ OAA 15.8451
24 1G0V NAG 16.1094
Pocket No.: 3; Query (leader) PDB : 3A23; Ligand: GAL; Similar sites found with APoc: 117
This union binding pocket(no: 3) in the query (biounit: 3a23.bio2) has 9 residues
No: Leader PDB Ligand Sequence Similarity
1 4OXI GAP 0.868056
2 2OHH FMN 1.23762
3 5LRT ADP 1.5748
4 4MIB 28M 1.57895
5 2C0U FAD NBT 1.59453
6 3D9F N6C 1.59817
7 3D9F FAD 1.59817
8 3MKH FAD 1.59817
9 2QFY AKG 1.63934
10 5LMC FMN 1.67015
11 1VA6 P2S 1.73745
12 1VA6 ADP 1.73745
13 4G1V FAD 1.75439
14 3ICS COA 2.04082
15 1T0I FMN 2.09424
16 2PK3 GDD 2.18069
17 4USR FAD 2.21607
18 1WD4 AHR 2.28216
19 1YKI FMN 2.30415
20 1YKI NFZ 2.30415
21 1LUA NAP 2.43902
22 1Q0H FOM 2.46305
23 1Q0H NDP 2.46305
24 5J6C FMN 2.48756
25 1VCE SAH 2.64151
26 1WNG SAH 2.64151
27 1ZGS XMM 2.68456
28 1V5Y FMN 2.76498
29 1V5Y 4HC 2.76498
30 2GN3 MMA 2.77778
31 2AUY NAG MAN MMA 2.77778
32 4B0T ADP 2.83976
33 5VW2 NAP 2.8481
34 5VW2 FDA 2.8481
35 2V3V MGD 2.9316
36 2YBQ SAH 3.08219
37 2YBQ UP2 3.08219
38 4C2C ALA VAL PRO ALA 3.13901
39 5MQW GTP 3.22581
40 5MQW ATP 3.22581
41 4USQ FAD 3.3241
42 2J6U DGT 3.35196
43 1XDY MTE 3.3557
44 3AKI AH8 3.4188
45 2IMW DDS 3.44828
46 6A9F 9BF 3.58744
47 1JUV NDP 3.62694
48 4PTZ FMN 3.66492
49 6DNT EPZ 3.77907
50 1PNO NAP 3.88889
51 1GVE NAP 3.97554
52 2QV6 GTP 4.10448
53 4GNC ASO 4.34783
54 5GSN FAD 4.41501
55 4WP9 ZDA 4.51977
56 6GAQ FMN 4.54545
57 2BW7 ECS 4.56621
58 2BW7 APC 4.56621
59 2WR8 SAH 4.6332
60 1JNR FAD 4.66667
61 4YRY FAD 4.71014
62 4MO4 ACP 4.85175
63 3OZV ECN 4.96278
64 3S2Y FMN 5.02513
65 5Y72 DST 5.07463
66 3NBC LAT 5.40541
67 1GRO ICT 5.52885
68 4ZRN UPG 5.76923
69 1CZR FMN 5.91716
70 2Z9C FMN 6
71 2Z9C DTC 6
72 3T64 DU3 6.07735
73 4LTN NAI 6.09137
74 4LTN FMN 6.09137
75 3SVL FMN 6.21762
76 1YQZ FAD 6.39269
77 4NTD FAD 6.76471
78 2C91 NAP 7.10059
79 2RHQ GAX 7.14286
80 4IX4 ADP 7.42857
81 3A6T 8OG 7.75194
82 5J60 FAD 7.8125
83 2DJH 3PD UM3 7.82609
84 5MUA GAL 8.04196
85 5JIC N7E 8.42491
86 4FBL SPD 8.54093
87 3RYC GTP 9.4382
88 2H1H AFH 9.58084
89 2BCG GDP 9.70874
90 2TPI ILE VAL 10.3448
91 4MCC 21X 10.5691
92 5F90 LMR 10.8974
93 5F90 GLA GAL BGC 5VQ 10.8974
94 5F90 GLA GAL 10.8974
95 4DPL NAP 11.9777
96 5H5J FAD 12.3711
97 3QDT A2G GAL 12.5874
98 3QDX A2G GAL 12.5874
99 3QDY A2G GAL 12.5874
100 2X2T GAL NGA 13.0719
101 1CS4 101 13.3333
102 1CS4 FOK 13.3333
103 2Z48 A2G 13.4259
104 2Z48 NGA 13.4259
105 2Z49 AMG 13.4259
106 5EGM 5NY 14.5161
107 5XG5 A2G 15.1724
108 4G9N NGA 15.3846
109 3AJ6 NGA 15.7343
110 4OUJ LBT 16.6124
111 5D63 FUC GAL GLA 16.7235
112 5D63 FUC GLA GLA 16.7235
113 4LO2 GAL BGC 17.5676
114 2D24 XYS XYS 21.789
115 4ZGR NGA GAL 21.8391
116 4OWK NGA 23.913
117 2ZQO NGA 38.4615
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