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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: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 16A 1 1
2 DME 0.714286 0.933333
3 10A 0.592593 1
4 DDQ 0.571429 0.756757
5 DET 0.571429 0.756757
6 LDA 0.571429 0.756757
7 D9G 0.457143 0.805556
8 XA7 0.428571 0.931035
9 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 with APoc: 123
This union binding pocket(no: 1) in the query (biounit: 3b00.bio4) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 2E40 LGC 1.83824
2 5TKL G3H 1.83824
3 5A65 TPP 1.84332
4 1DY4 SNP 2.20588
5 2RG0 CTT 2.20588
6 4ZZW CBI 2.20588
7 2RFZ CTR 2.20588
8 4L9Z COA 2.20588
9 5GNX BGC 2.20588
10 2A1L PCW 2.22222
11 3KFF XBT 2.46914
12 3KFF ZBT 2.46914
13 1Y79 GLY ASP 2.57353
14 4TWP AXI 2.58303
15 2E56 MYR 2.77778
16 1NGP NPA 2.7907
17 3FW4 CAQ 2.80899
18 3ZDS HMQ 2.94118
19 4Z1D PEP 2.94118
20 1OLM VTQ 2.94118
21 5IXG OTP 2.95858
22 5TPV TYD 3.26797
23 3RM4 3RM 3.30882
24 4MO4 ACP 3.30882
25 3LVW GSH 3.30882
26 5KD6 LBU 3.30882
27 2OVW CBI 3.67647
28 4Q0P 0MK 3.84615
29 3N0Y APC 3.91061
30 1XE7 GUN 3.94089
31 3NYC FAD 4.04412
32 3NYC IAR 4.04412
33 1N4K I3P 4.04412
34 4D52 GIV 4.04412
35 1EWF PC1 4.04412
36 6D61 4AA 4.10256
37 4MNS 2AX 4.40252
38 2WT2 GAL NAG GAL NAG GAL NAG 4.41176
39 4U0W 16G 4.47154
40 5FUI APY 4.54545
41 1Q23 FUA 4.56621
42 1OGX EQU 4.58015
43 1J3R 6PG 4.73684
44 6E08 NAP 4.77941
45 1QRP HH0 4.77941
46 2GC0 PAN 4.78723
47 5B09 4MX 4.80769
48 3WDM ADN 4.98084
49 3QUZ QUV 5.05051
50 3L9R L9Q 5.10204
51 3B9A NAG NAG NAG NAG NAG NAG 5.14706
52 3AI0 PNW 5.14706
53 1QY1 PRZ 5.17241
54 6BU0 IHP 5.34351
55 3E8T UQ8 5.45455
56 4QA8 PJZ 5.51471
57 2CET PGI 5.51471
58 1C7O PPG 5.51471
59 1WKR IVA VAL VAL STA ALA STA 5.51471
60 1WUB OTP 5.61798
61 5K2M ADP 5.66038
62 2YG2 S1P 5.81395
63 2YG2 FLC 5.81395
64 1GP6 QUE 5.88235
65 5ICE 2H4 5.88235
66 3TAY MN0 6.13497
67 4LED XXR 6.34328
68 5HA0 LTD 6.41026
69 3AMN CBI 6.41509
70 3AMN CBK 6.41509
71 5A3T MMK 6.61765
72 2E9L BGC 6.61765
73 2E9L PLM 6.61765
74 2E9L OLA 6.61765
75 5UR6 8KM 6.62983
76 4H69 10Y 6.70103
77 4ZU5 THM 6.94444
78 3CMJ SRT 6.98529
79 5T2Z 017 7.07071
80 2XOM GAL GAL GAL 7.23684
81 1OJK GLC BGC 7.35294
82 1OJJ GLC GAL 7.35294
83 2CER PGI 7.35294
84 1UNB PN1 7.72059
85 1UNB AKG 7.72059
86 4IKR PVP 8.08823
87 4LA7 A1O 8.45588
88 5GLT BGC GAL NAG GAL 8.45588
89 3W8X FAD 8.45588
90 4WVO 3UZ 8.45588
91 5JO1 6LM 8.45588
92 5CLO NS8 8.47458
93 3HLX PQQ 8.91473
94 3QRC SCR 8.9172
95 3H7J PPY 9.0535
96 5D48 L96 9.19118
97 5BU3 4W9 9.23913
98 3T50 FMN 9.375
99 1SMR PIV HIS PRO PHE HIS LPL TYR TYR SER 9.55882
100 3KDJ A8S 9.55882
101 5XIJ ANP 9.92647
102 4RGA 3PV 9.92647
103 5XIJ 873 9.92647
104 5FBN 5WF 9.9631
105 4ZU4 4TG 10.1351
106 3WDX BGC BGC GLC 10.2941
107 3WDX BGC BGC BGC 10.2941
108 1MDC PLM 10.6061
109 1VA6 ADP 11.3971
110 1VA6 P2S 11.3971
111 1Y2F WAI 11.5108
112 4F7E 0SH 11.7647
113 5L8N 6RQ 13.2812
114 5Y72 DST 14.7059
115 3ZXE PGZ 15.0376
116 3WG3 A2G GAL NAG FUC 15.1685
117 3VQ2 LP4 LP5 MYR DAO 16.6667
118 2QM9 TDZ 16.7742
119 1U0A BGC BGC BGC BGC 24.7664
120 1ZM1 BGC BGC BGC 30.2905
121 1URX AAL GAL AAL GLA 35.2941
122 5OCQ 9RN G4S 9RN G4S 38.6029
123 5NBP BGC BGC BGC 41.1765
Pocket No.: 2; Query (leader) PDB : 3B00; Ligand: 16A; Similar sites found with APoc: 104
This union binding pocket(no: 2) in the query (biounit: 3b00.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 5FP3 3JI 1.47059
2 6G7N DGL 1.83824
3 2V58 LZJ 1.83824
4 2WA4 069 2.20588
5 4J7Q B7N 2.20588
6 6GNO XDI 2.22222
7 2Y88 2ER 2.45902
8 2CSN CKI 2.57353
9 1Y0G 8PP 2.6178
10 2CM4 RCL 2.66667
11 1LN1 DLP 2.80374
12 1C1L GAL BGC 2.91971
13 4ZSI GLP 2.92398
14 3GFZ FMN 2.94118
15 1ERB ETR 3.27869
16 5F3I 5UJ 3.30882
17 3AXX CBI 3.30882
18 5KO1 6UY 3.30882
19 3ZXR P3S 3.67647
20 3ZXR IQ1 3.67647
21 5L2R MLA 3.67647
22 5FLJ QUE 3.76344
23 4REI 3MV 3.97351
24 4BG4 ARG 4.04412
25 3TVQ DQH 4.14201
26 5DQ8 FLF 4.16667
27 3PFG TLO 4.18251
28 3PFG SAM 4.18251
29 3STD MQ0 4.24242
30 2Z77 HE7 4.31655
31 3KFC 61X 4.34783
32 4YZC STU 4.41176
33 4CQB MLI 4.41176
34 3RGA LSB 4.41176
35 1IS3 LAT 4.44444
36 5T7I LAT NAG GAL 4.51613
37 4XCB AKG 4.5977
38 4XCB HY0 4.5977
39 4X6F 3XU 4.7619
40 3IPQ 965 4.77941
41 1T27 PCW 4.79705
42 1QIN GIP 4.91803
43 3VV1 GAL FUC 5
44 1I06 TZL 5
45 5XS3 VAL ARG SER ARG ARG CYS LEU ARG LEU 5.10204
46 1GQG DCD 5.14706
47 2FTB OLA 5.6
48 2D6M LBT 5.66038
49 2AMT GPP 5.66038
50 5NFB 8VT 5.68182
51 1DZK PRZ 5.73248
52 5NLD LBT 5.7554
53 1GP6 SIN 5.88235
54 1GP6 DH2 5.88235
55 3FW9 SLX 5.88235
56 3DZ6 PUT 5.99251
57 5BVS EIC 6.06061
58 2ZHL NAG GAL GAL NAG 6.08108
59 1KWK GAL 6.25
60 1X0P FAD 6.29371
61 5HZ9 5M8 6.66667
62 5HZ5 65X 6.71642
63 4BVM VCA 6.76692
64 3STK PLM 6.81818
65 2DIO EOD 6.91489
66 4WVW SLT 7.63889
67 4H2V AMP 7.72059
68 3MF2 AMP 7.72059
69 3W9R A8S 7.93651
70 1QZY TDE 7.94979
71 2BYC FMN 8.0292
72 5OO5 UUA 8.06452
73 4K55 H6P 8.06452
74 4H6B 10X 8.20513
75 5MN0 A8S 8.45588
76 5X7Q GLC GLC GLC BGC 8.45588
77 5X7Q GLC GLC GLC GLC 8.45588
78 5X7Q GLC GLC GLC GLC GLC 8.45588
79 4D5B ACX 8.82353
80 4K3H 1OM 9.32203
81 5A61 3PO 9.92647
82 2Q0D ATP 10.2941
83 5AIG VPR 10.4
84 1GT4 UNA 10.6918
85 6FOF LAT 11.2245
86 5H9P TD2 11.3924
87 3JRS A8S 11.5385
88 1D5Z ACE ALC ARG ALA ODA SER LEU NH2 12.1339
89 4R38 RBF 12.1429
90 5MOB A8S 12.5
91 3WV6 GAL BGC 12.5
92 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 13.1313
93 5H9Q TD2 14.1935
94 6G0X RAM GLC GLA NAG NDG NAG 14.3382
95 2HFN FMN 14.3791
96 2R0H CTO 14.6341
97 1VYF OLA 14.8148
98 5K21 6QF 17.0213
99 2IYG FMN 18.5484
100 2NNQ T4B 19.084
101 1YRX FMN 22.314
102 4H2X G5A 22.3301
103 4RJD TFP 22.7273
104 4RLT FSE 24.6835
Pocket No.: 3; Query (leader) PDB : 3B00; Ligand: 16A; Similar sites found with APoc: 48
This union binding pocket(no: 3) in the query (biounit: 3b00.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 5MBC FMN 2.20588
2 6FUL E7Z 2.94118
3 4GC1 MAN MAN 2.94118
4 3E85 BSU 3.16456
5 4HWS 1B3 3.30882
6 3WUR O4B 3.50877
7 3AGC RCC 3.67647
8 3GE7 AFQ 3.67647
9 3UG4 AHR 3.67647
10 5Z0A NAG 3.67647
11 2Z93 END 3.75587
12 5AYI BGC 4.04412
13 2AG4 OLA 4.26829
14 2AG4 LP3 4.26829
15 4C01 QY9 4.41176
16 1V08 NTZ 4.41176
17 1IGW PYR 4.41176
18 5I8T LAC 4.46927
19 2O9R TCB 4.77941
20 4KWD JF2 4.77941
21 5GVL PLG 4.77941
22 5GVL GI8 4.77941
23 3E2M E2M 4.86486
24 2X34 UQ8 4.97238
25 4WO4 JLS 5
26 4QDC ASD 5.14706
27 4C3Y ANB 5.88235
28 5TDF ADP 6.25
29 5L6G XYP 6.61765
30 6GN6 MAL 6.61765
31 4XYM A12 6.98529
32 3MBI ADP 6.98529
33 2XMY CDK 7.72059
34 4YUS FMN 7.72059
35 3A76 SPD 7.95455
36 5FPX GLY SER SER HIS HIS HIS HIS HIS 7.9646
37 3WUC GLC GAL 8.0292
38 3GGU 017 8.08081
39 2ZFZ ARG 8.86076
40 3K4Z CBI 10.6618
41 3GM5 CIT 11.3208
42 3JUQ AJD 11.3514
43 3JUQ AKD 11.3514
44 5ODY 9SK 13.0435
45 2BS5 BGC GAL FUC 16.6667
46 3ZW2 NAG GAL FUC 19.5402
47 3ZW2 GLA NAG GAL FUC 19.5402
48 3MTX PGT 20.5298
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