Receptor
PDB id Resolution Class Description Source Keywords
3B00 1.74 Å EC: 3.2.1.39 CRYSTAL STRUCTURE OF THE LAMINARINASE CATALYTIC DOMAIN FROM MARITIMA MSB8 IN COMPLEX WITH CETYLTRIMETHYLAMMONIUM BROMID THERMOTOGA MARITIMA BETA-JELLY ROLL FOLD GLYCOSYL HYDROLASE FAMILY 16 LAMINARIENDO-13-BETA-GLUCANASE HYDROLASE
Ref.: CRYSTAL STRUCTURES OF THE LAMINARINASE CATALYTIC DO THERMOTOGA MARITIMA MSB8 IN COMPLEX WITH INHIBITORS ESSENTIAL RESIDUES FOR BETA-1,3 AND BETA-1,4 GLUCAN SELECTION. J.BIOL.CHEM. V. 286 45030 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
16A A:300;
B:300;
D:300;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
284.543 C19 H42 N CCCCC...
CA A:301;
B:301;
C:301;
D:301;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
40.078 Ca [Ca+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3B00 1.74 Å EC: 3.2.1.39 CRYSTAL STRUCTURE OF THE LAMINARINASE CATALYTIC DOMAIN FROM MARITIMA MSB8 IN COMPLEX WITH CETYLTRIMETHYLAMMONIUM BROMID THERMOTOGA MARITIMA BETA-JELLY ROLL FOLD GLYCOSYL HYDROLASE FAMILY 16 LAMINARIENDO-13-BETA-GLUCANASE HYDROLASE
Ref.: CRYSTAL STRUCTURES OF THE LAMINARINASE CATALYTIC DO THERMOTOGA MARITIMA MSB8 IN COMPLEX WITH INHIBITORS ESSENTIAL RESIDUES FOR BETA-1,3 AND BETA-1,4 GLUCAN SELECTION. J.BIOL.CHEM. V. 286 45030 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3B00 - 16A C19 H42 N CCCCCCCCCC....
2 3AZZ - LGC C6 H10 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 5 families.
1 3B00 - 16A C19 H42 N CCCCCCCCCC....
2 3AZZ - LGC C6 H10 O6 C([C@@H]1[....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3B00 - 16A C19 H42 N CCCCCCCCCC....
2 3AZZ - LGC C6 H10 O6 C([C@@H]1[....
3 4BPZ - GLC BGC BGC n/a n/a
4 4BOW - GLC BGC BGC n/a n/a
5 4CTE - GS1 GS1 n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 16A; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 16A 1 1
2 10A 0.592593 1
3 DET 0.571429 0.756757
4 LDA 0.571429 0.756757
5 DDQ 0.571429 0.756757
6 D9G 0.457143 0.805556
7 XA7 0.428571 0.931035
8 ZWI 0.4 0.604167
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3B00; Ligand: 16A; Similar sites found: 65
This union binding pocket(no: 1) in the query (biounit: 3b00.bio4) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2E40 LGC 0.01112 0.41007 1.83824
2 5A65 TPP 0.01149 0.41075 1.84332
3 1DY4 SNP 0.00246 0.48469 2.20588
4 2RG0 CTT 0.002178 0.45773 2.20588
5 4ZZW CBI 0.01093 0.43101 2.20588
6 2A1L PCW 0.01 0.43995 2.22222
7 4TWP AXI 0.02697 0.41723 2.58303
8 3FW4 CAQ 0.007869 0.42541 2.80899
9 4ANW O92 0.02562 0.40754 2.94118
10 1OLM VTQ 0.02827 0.40045 2.94118
11 5IXG OTP 0.03258 0.41452 2.95858
12 3Q8G PEE 0.03721 0.41662 3.125
13 5TPV TYD 0.003143 0.40235 3.26797
14 3RM4 3RM 0.01012 0.42146 3.30882
15 4MO4 ACP 0.03124 0.4103 3.30882
16 3LVW GSH 0.0372 0.40343 3.30882
17 2OVW CBI 0.00003697 0.52999 3.67647
18 3AGC RCC 0.008399 0.42694 3.67647
19 1XE7 GUN 0.007625 0.40961 3.94089
20 1N4K I3P 0.01585 0.40588 4.04412
21 2QZ3 XYP XYP XYP 0.008493 0.41891 4.32432
22 4MNS 2AX 0.02417 0.42304 4.40252
23 2WT2 GAL NAG GAL NAG GAL NAG 0.02409 0.40123 4.41176
24 1Q23 FUA 0.01743 0.40016 4.56621
25 1OGX EQU 0.0122 0.40172 4.58015
26 1J3R 6PG 0.008659 0.40414 4.73684
27 1QRP HH0 0.01714 0.41003 4.77941
28 3L9R L9Q 0.01441 0.42262 5.10204
29 3B9A NAG NAG NAG NAG NAG NAG 0.02119 0.41057 5.14706
30 1QY1 PRZ 0.006253 0.4254 5.17241
31 3E8T UQ8 0.01407 0.44017 5.45455
32 4QA8 PJZ 0.01305 0.41298 5.51471
33 2CET PGI 0.02529 0.40419 5.51471
34 1WUB OTP 0.03431 0.41083 5.61798
35 1GP6 QUE 0.02132 0.40528 5.88235
36 3TAY MN0 0.02048 0.40751 6.13497
37 4LED XXR 0.009816 0.40037 6.34328
38 5HA0 LTD 0.01717 0.41 6.41026
39 3AMN CBI 0.02113 0.40261 6.41509
40 3AMN CBK 0.02113 0.40261 6.41509
41 5A3T MMK 0.01948 0.41243 6.61765
42 2E9L BGC 0.03729 0.40532 6.61765
43 2E9L OLA 0.03991 0.40377 6.61765
44 2E9L PLM 0.03828 0.40377 6.61765
45 4ZU5 THM 0.004919 0.42267 6.94444
46 5T2Z 017 0.02771 0.40342 7.07071
47 1OJK GLC BGC 0.0001087 0.48374 7.35294
48 1OJJ GLC GAL 0.0001103 0.48367 7.35294
49 4IKR PVP 0.01363 0.42032 8.08823
50 3W8X FAD 0.04226 0.40847 8.45588
51 5JO1 6LM 0.01795 0.4013 8.45588
52 3QRC SCR 0.004204 0.43936 8.9172
53 5D48 L96 0.02703 0.40011 9.19118
54 5BU3 4W9 0.00509 0.42977 9.23913
55 3KDJ A8S 0.01419 0.40451 9.55882
56 5FBN 5WF 0.03465 0.40299 9.9631
57 4ZU4 4TG 0.01193 0.40817 10.1351
58 3WDX BGC BGC GLC 0.0000004699 0.51671 10.2941
59 3WDX BGC BGC BGC 0.000004607 0.49237 10.2941
60 1MDC PLM 0.009979 0.41715 10.6061
61 3VQ2 LP4 LP5 MYR DAO 0.04626 0.40392 16.6667
62 2QM9 TDZ 0.01948 0.40123 16.7742
63 1U0A BGC BGC BGC BGC 0.000159 0.49366 24.7664
64 1ZM1 BGC BGC BGC 0.00003908 0.52267 30.2905
65 1URX AAL GAL AAL GLA 0.0004011 0.47198 35.2941
Pocket No.: 2; Query (leader) PDB : 3B00; Ligand: 16A; Similar sites found: 49
This union binding pocket(no: 2) in the query (biounit: 3b00.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5FP3 3JI 0.008849 0.41972 1.47059
2 2Y88 2ER 0.03203 0.40683 2.45902
3 2CSN CKI 0.024 0.40271 2.57353
4 1Y0G 8PP 0.03435 0.41081 2.6178
5 1LN1 DLP 0.01856 0.41586 2.80374
6 1C1L GAL BGC 0.01164 0.40679 2.91971
7 4ZSI GLP 0.01003 0.40789 2.92398
8 3ZDS HMQ 0.009837 0.40155 2.94118
9 1ERB ETR 0.02124 0.40672 3.27869
10 5KO1 6UY 0.01176 0.40458 3.30882
11 5FLJ QUE 0.01869 0.40371 3.76344
12 4BG4 ARG 0.01486 0.40733 4.04412
13 5DQ8 FLF 0.01864 0.40531 4.16667
14 3KFC 61X 0.03704 0.40041 4.34783
15 4YZC STU 0.0346 0.40508 4.41176
16 4XCB HY0 0.006602 0.43071 4.5977
17 4X6F 3XU 0.04559 0.40164 4.7619
18 1T27 PCW 0.03132 0.41293 4.79705
19 5U98 1KX 0.04295 0.40391 5.05051
20 5XS3 VAL ARG SER ARG ARG CYS LEU ARG LEU 0.04069 0.41901 5.10204
21 2AMT GPP 0.02702 0.40012 5.66038
22 1GP6 SIN 0.0153 0.41106 5.88235
23 1GP6 DH2 0.0153 0.41106 5.88235
24 3FW9 SLX 0.01478 0.40364 5.88235
25 1I7M PUT 0.01387 0.40168 5.99251
26 5BVS EIC 0.01226 0.40163 6.06061
27 2ZHL NAG GAL GAL NAG 0.005917 0.40499 6.08108
28 2GJ5 VD3 0.04271 0.40127 6.17284
29 1KWK GAL 0.01468 0.402 6.25
30 4BVM VCA 0.007751 0.42254 6.76692
31 2DIO EOD 0.01 0.40582 6.91489
32 3MF2 AMP 0.01898 0.40339 7.72059
33 3W9R A8S 0.00787 0.40849 7.93651
34 5OO5 UUA 0.008303 0.41181 8.06452
35 4H6B 10X 0.005748 0.41713 8.20513
36 5MN0 A8S 0.005432 0.42061 8.45588
37 5X7Q GLC GLC GLC BGC 0.01463 0.40735 8.45588
38 2Q0D ATP 0.02977 0.40303 10.2941
39 5AIG VPR 0.01176 0.40219 10.4
40 1GT4 UNA 0.0009261 0.45723 10.6918
41 3JRS A8S 0.007173 0.41485 11.5385
42 1D5Z ACE ALC ARG ALA ODA SER LEU NH2 0.02596 0.41054 12.1339
43 5MOB A8S 0.006056 0.4114 12.5
44 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 0.03163 0.40609 13.1313
45 2VJJ RAM GLC GAL NAG NAG GLC 0.01934 0.41493 14.3382
46 1VYF OLA 0.02048 0.40328 14.8148
47 2IYG FMN 0.007368 0.40002 18.5484
48 2NNQ T4B 0.005852 0.44717 19.084
49 4RLT FSE 0.007696 0.40895 24.6835
Pocket No.: 3; Query (leader) PDB : 3B00; Ligand: 16A; Similar sites found: 18
This union binding pocket(no: 3) in the query (biounit: 3b00.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2WA4 069 0.009364 0.4008 2.20588
2 5BYZ 4WE 0.01848 0.40982 2.94118
3 2B4G FMN 0.02421 0.40021 2.94118
4 2Z93 END 0.007079 0.40868 3.75587
5 5T7I LAT NAG GAL 0.001203 0.41507 4.51613
6 2O9R TCB 0.005861 0.41466 4.77941
7 4KWD JF2 0.01686 0.40512 4.77941
8 5GVL GI8 0.03706 0.40388 4.77941
9 5GVL PLG 0.03706 0.40388 4.77941
10 4QDC ASD 0.0115 0.40101 5.14706
11 5TDF ADP 0.001732 0.44568 6.25
12 2XMY CDK 0.04635 0.41316 7.72059
13 3GGU 017 0.02045 0.40513 8.08081
14 5A61 3PO 0.00751 0.40521 9.92647
15 5E89 TD2 0.002838 0.40944 12.9496
16 3ZW2 NAG GAL FUC 0.006172 0.4046 19.5402
17 3ZW2 GLA NAG GAL FUC 0.01223 0.40176 19.5402
18 3MTX PGT 0.03236 0.4031 20.5298
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