Receptor
PDB id Resolution Class Description Source Keywords
1L8N 1.5 Å EC: 3.2.1.139 THE 1.5A CRYSTAL STRUCTURE OF ALPHA-D-GLUCURONIDASE FROM BAC STEAROTHERMOPHILUS T-1, COMPLEXED WITH 4-O-METHYL-GLUCURONIX YLOTRIOSE GEOBACILLUS STEAROTHERMOPHILUS HYDROLASE
Ref.: CRYSTAL STRUCTURES OF GEOBACILLUS STEAROTHERMOPHILU {ALPHA}-GLUCURONIDASE COMPLEXED WITH ITS SUBSTRATE PRODUCTS: MECHANISTIC IMPLICATIONS. J.BIOL.CHEM. V. 279 3014 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GCW A:701;
Valid;
none;
submit data
208.166 C7 H12 O7 CO[C@...
GOL A:750;
A:751;
A:752;
A:753;
A:754;
A:755;
A:756;
A:757;
A:758;
A:759;
A:760;
A:761;
A:762;
A:763;
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;
submit data
92.094 C3 H8 O3 C(C(C...
XYP XYP A:702;
Valid;
none;
submit data
282.245 n/a O(C1O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1L8N 1.5 Å EC: 3.2.1.139 THE 1.5A CRYSTAL STRUCTURE OF ALPHA-D-GLUCURONIDASE FROM BAC STEAROTHERMOPHILUS T-1, COMPLEXED WITH 4-O-METHYL-GLUCURONIX YLOTRIOSE GEOBACILLUS STEAROTHERMOPHILUS HYDROLASE
Ref.: CRYSTAL STRUCTURES OF GEOBACILLUS STEAROTHERMOPHILU {ALPHA}-GLUCURONIDASE COMPLEXED WITH ITS SUBSTRATE PRODUCTS: MECHANISTIC IMPLICATIONS. J.BIOL.CHEM. V. 279 3014 2004
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1K9F - GCV XYP XYP n/a n/a
2 1MQQ - GCU C6 H10 O7 [C@@H]1([C....
3 1L8N - XYP XYP n/a n/a
4 1K9E - GCV C7 H12 O7 CO[C@H]1[C....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1K9F - GCV XYP XYP n/a n/a
2 1MQQ - GCU C6 H10 O7 [C@@H]1([C....
3 1L8N - XYP XYP n/a n/a
4 1K9E - GCV C7 H12 O7 CO[C@H]1[C....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1H41 - GCV C7 H12 O7 CO[C@H]1[C....
2 1GQK - BDP C6 H10 O7 [C@@H]1([C....
3 1GQJ - XYP XYP n/a n/a
4 1GQL - XYP XYP n/a n/a
5 1K9F - GCV XYP XYP n/a n/a
6 1MQQ - GCU C6 H10 O7 [C@@H]1([C....
7 1L8N - XYP XYP n/a n/a
8 1K9E - GCV C7 H12 O7 CO[C@H]1[C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: GCW; Similar ligands found: 10
No: Ligand ECFP6 Tc MDL keys Tc
1 GCV 1 1
2 GCW 1 1
3 AD0 0.490196 0.8
4 TGU 0.454545 0.8
5 BDP 0.45 0.884615
6 GTR 0.45 0.884615
7 ADA 0.45 0.884615
8 GCU 0.45 0.884615
9 UNG 0.413793 0.75
10 UNF 0.413793 0.75
Ligand no: 2; Ligand: XYP XYP; Similar ligands found: 50
No: Ligand ECFP6 Tc MDL keys Tc
1 XYP XYP 1 1
2 XYS XYS 1 1
3 XYS XYP 1 1
4 BXP 1 1
5 XYP XYS 1 1
6 XYP XYP XYP XYP XYP XYP 0.904762 1
7 XYS XYP XYP 0.904762 1
8 XYP XYP XYP XYS 0.904762 1
9 XYS XYS XYS XYS 0.904762 1
10 XYS XYS XYS XYS XYS 0.904762 1
11 XYP XYP XYP XYP 0.904762 1
12 XYP XYS XYP 0.904762 1
13 XYP XYP XYS 0.904762 1
14 XYP XYP XYP 0.904762 1
15 XYP XYP XYP XYP XYP 0.904762 1
16 XYS XYS XYS 0.708333 0.969697
17 XYS XYP AHR XYP 0.603175 0.888889
18 XYP XYP XYP AHR 0.603175 0.888889
19 XYP AHR XYP XYP 0.603175 0.888889
20 XYS XYS AZI 0.537037 0.653061
21 XYP XYP AHR 0.516129 0.888889
22 AHR XYP XYP 0.516129 0.888889
23 XYS XYP AHR 0.516129 0.888889
24 AHR XYS XYS 0.516129 0.888889
25 AHR XYP XYP XYP 0.515152 0.888889
26 XYP XYP GCV XYP 0.513514 0.888889
27 AHR XYS XYP XYP XYP 0.5 0.888889
28 XYP XYP TRS 0.483333 0.744186
29 XYP XDN 0.471698 0.756098
30 XDN XYP 0.471698 0.756098
31 XIF XYP 0.462963 0.704545
32 XYP XIF 0.462963 0.704545
33 GCV XYP XYP XYS 0.441558 0.888889
34 GCV XYP XYP XYP 0.441558 0.888889
35 XYP XYP XYP GCV 0.441558 0.888889
36 XYS XYS NPO 0.439394 0.615385
37 GCV XYP XYP 0.438356 0.888889
38 ARW 0.422222 0.828571
39 XIL 0.416667 0.680851
40 XYP LOX 0.416667 0.603774
41 XDL XYP 0.416667 0.680851
42 XYP 0.414634 0.84375
43 HSY 0.414634 0.84375
44 ARB 0.414634 0.84375
45 ARA 0.414634 0.84375
46 0MK 0.414634 0.84375
47 LXC 0.414634 0.84375
48 XYS 0.414634 0.84375
49 RIP 0.414634 0.84375
50 GLC GLC XYP 0.409091 0.911765
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1L8N; Ligand: GCW; Similar sites found: 117
This union binding pocket(no: 1) in the query (biounit: 1l8n.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1Q3Q ANP 0.008144 0.40218 1.27737
2 1YBH FAD 0.0229 0.40068 1.52542
3 1UMP SQA 0.0008621 0.40549 1.58479
4 1LVL FAD 0.003411 0.40708 1.74672
5 1Z45 NAD 0.001978 0.40007 1.7673
6 4HA6 FAD 0.002585 0.41122 1.77165
7 4C12 ADP 0.002135 0.42128 1.99601
8 3FC4 EDO 0.004395 0.41096 2.06186
9 1RYI GOA 0.004091 0.40435 2.09424
10 1RYI FAD 0.004313 0.40357 2.09424
11 3F3E LEU 0.002408 0.40601 2.11946
12 2Q1S NAI 0.0008675 0.42754 2.12202
13 1TFZ 869 0.0001408 0.41629 2.12264
14 1ZK7 FAD 0.003613 0.40807 2.14133
15 1RM0 D6P 0.0009569 0.43093 2.25141
16 1RM0 NAI 0.004656 0.40425 2.25141
17 3FC2 IBI 0.001453 0.40441 2.38806
18 1T26 GBD 0.01655 0.40881 2.48447
19 1T26 NAI 0.01655 0.40881 2.48447
20 2VJJ RAM GLC GAL NAG NAG GLC 0.007052 0.40092 2.5
21 3K37 BCZ 0.009029 0.41301 2.51889
22 2V6O FAD 0.01366 0.40412 2.68456
23 1Q0H NDP 0.0008711 0.43142 2.70936
24 1M7Y PPG 0.0008041 0.41273 2.75862
25 3IU9 T07 0.006865 0.407 2.77778
26 3E5H GNP 0.0008176 0.4045 2.80899
27 2YPO PHE 0.001592 0.40313 2.81385
28 1E8G FAD 0.009097 0.41881 2.85714
29 1E8G FCR 0.01354 0.41127 2.85714
30 1K97 CIR 0.02036 0.40072 2.85714
31 1K97 ASP 0.02036 0.40072 2.85714
32 1R6D DAU 0.002466 0.41906 2.96736
33 1R6D NAD 0.003945 0.41263 2.96736
34 1NVU GTP 0.002456 0.42074 3.01205
35 1KOL NAD 0.002122 0.40671 3.01508
36 2R0N TGC 0.006704 0.43306 3.04569
37 2YC5 6BC 0.0007209 0.42112 3.07018
38 1H82 GZZ 0.001229 0.43537 3.17797
39 1H82 FAD 0.006258 0.40773 3.17797
40 3VPD ANP 0.0006011 0.40078 3.20285
41 1TB4 PEJ 0.001661 0.40253 3.2345
42 2B4Q NAP 0.0007749 0.41325 3.26087
43 1GR0 NAD 0.005282 0.41948 3.26975
44 4PLG NAI 0.002317 0.40657 3.29341
45 4PLG OXM 0.002317 0.40657 3.29341
46 1D6H COA 0.003764 0.4056 3.35917
47 1HKU NAD 0.0009689 0.41154 3.38733
48 4GYW UDP 0.002135 0.40169 3.38733
49 3PFG TLO 0.001918 0.41262 3.42205
50 3PFG SAM 0.001918 0.41262 3.42205
51 1H6C SIN 0.00417 0.40012 3.4642
52 1UXG FUM 0.003858 0.40022 3.55987
53 1UXG NAD 0.003858 0.40022 3.55987
54 4KS1 2H8 0.002172 0.41383 3.58974
55 1NZY BCA 0.0005953 0.41388 3.71747
56 4W6Z 8ID 0.002604 0.40373 3.7464
57 4NAT ADP 0.01775 0.40298 3.75
58 1KY8 NAP 0.01779 0.40672 3.79242
59 1I7L ATP 0.0004971 0.40945 3.8835
60 3Q9T FAY 0.001518 0.41388 3.98614
61 1PR9 NAP 0.000347 0.42895 4.09836
62 3D3W NAP 0.0004421 0.42264 4.09836
63 2GDZ NAD 0.001256 0.40646 4.11985
64 4KQL 1SG 0.008196 0.40626 4.16667
65 3WD1 ST7 0.005234 0.40067 4.17495
66 1AL8 DHP 0.01228 0.40115 4.17827
67 2RHW C0E 0.007375 0.40793 4.24028
68 1OAA OAA 0.003599 0.40627 4.2471
69 2B82 ADN 0.0002984 0.40976 4.2654
70 1TKB N1T 0.01086 0.40018 4.27729
71 4R33 SAH 0.002195 0.40258 4.28571
72 4R33 TRP 0.002195 0.40258 4.28571
73 2XVE FAD 0.004845 0.41455 4.52586
74 3WBF NAP 0.00108 0.40712 4.59016
75 3DER ALA LYS 0.0002131 0.41755 4.63768
76 4CKU P2F 0.001986 0.41893 5.16717
77 1HDR NAD 0.005263 0.40498 5.32787
78 2PT9 2MH 0.002667 0.40103 5.60748
79 2P1O IHP 0.001547 0.40353 5.625
80 2P1O NLA 0.001547 0.40353 5.625
81 4NE2 SH2 0.0009816 0.41666 5.68862
82 1LGT BP3 0.04362 0.40057 5.72391
83 1HV9 UD1 0.002543 0.41242 5.92105
84 3IIS PID 0.01128 0.40551 5.96026
85 1N1G BCP 0.001948 0.40677 6.28415
86 4QDF 30Q 0.0008949 0.40742 6.34518
87 3ZV6 4HB 0.003976 0.40383 6.40569
88 3ZV6 NAD 0.003723 0.40383 6.40569
89 3E8N VRA 0.00187 0.41506 6.45161
90 3E8N ATP 0.00187 0.41506 6.45161
91 2EWM NAD 0.001107 0.40966 7.22892
92 3I28 34N 0.002734 0.41319 7.38739
93 4DEM YS4 0.01268 0.40849 7.46667
94 2G86 UMP 0.004703 0.40669 7.59494
95 2J07 FAD 0.005012 0.40572 7.85714
96 2J07 HDF 0.005012 0.40572 7.85714
97 2NX1 PEP 0.000515 0.41589 7.86517
98 2NX1 RP5 0.0005534 0.41489 7.86517
99 2DTX BMA 0.001498 0.41519 7.95455
100 3GEG NAD 0.0006836 0.41195 8.09717
101 1X1T NAD 0.01635 0.40011 8.46154
102 3DDC GNP 0.0004198 0.41536 8.58896
103 1G0N PHH 0.00186 0.41412 8.83392
104 3K3K A8S 0.0004661 0.40025 9.47867
105 1NJR XYL 0.001478 0.40123 9.50704
106 2CSN CKI 0.000903 0.40485 10.101
107 4DQ2 BTX 0.001063 0.40734 10.9756
108 1D7O TCL 0.01579 0.4049 11.4478
109 1D7O NAD 0.01579 0.4049 11.4478
110 3KO8 NAD 0.0009551 0.41313 11.859
111 2YGN PCF 0.001336 0.40414 12.1795
112 1M5B BN1 0.0002597 0.45721 14.0684
113 2Q1W NAD 0.0001775 0.43705 14.4144
114 2HV8 GTP 0.0007919 0.40494 20.3125
115 1N9L FMN 0.0002696 0.4024 22.0183
116 2F01 BTQ 0.007242 0.41016 22.8346
117 2F01 BTN 0.0107 0.40396 22.8346
Feedback