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Receptor
PDB id Resolution Class Description Source Keywords
4OUE 2.35 Å EC: 3.2.1.111 CRYSTAL STRUCTURE OF AN A-L-FUCOSIDASE GH29 FROM BACTEROIDES THETAIOTAOMICRON (BT2192) IN COMPLEX WITH IPTG BACTEROIDES THETAIOTAOMICRON BETA SANDWICH GLYCOSYL HYDROLASE GH29 HYDROLASE
Ref.: UNRAVELING THE SUBSTRATE RECOGNITION MECHANISM AND SPECIFICITY OF THE UNUSUAL GLYCOSYL HYDROLASE FAMIL BT2192 FROM BACTEROIDES THETAIOTAOMICRON. BIOCHEMISTRY V. 53 1447 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:503;
B:502;
A:501;
B:503;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
IPT A:502;
B:501;
Valid;
Valid;
none;
none;
submit data
238.301 C9 H18 O5 S CC(C)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4OUE 2.35 Å EC: 3.2.1.111 CRYSTAL STRUCTURE OF AN A-L-FUCOSIDASE GH29 FROM BACTEROIDES THETAIOTAOMICRON (BT2192) IN COMPLEX WITH IPTG BACTEROIDES THETAIOTAOMICRON BETA SANDWICH GLYCOSYL HYDROLASE GH29 HYDROLASE
Ref.: UNRAVELING THE SUBSTRATE RECOGNITION MECHANISM AND SPECIFICITY OF THE UNUSUAL GLYCOSYL HYDROLASE FAMIL BT2192 FROM BACTEROIDES THETAIOTAOMICRON. BIOCHEMISTRY V. 53 1447 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4OUE - IPT C9 H18 O5 S CC(C)S[C@H....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4OUE - IPT C9 H18 O5 S CC(C)S[C@H....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4OUE - IPT C9 H18 O5 S CC(C)S[C@H....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: IPT; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 IPT 1 1
2 1LL 0.552632 0.810811
3 TDG 0.552632 0.810811
4 SMD 0.433962 0.775
5 MSX MAN 0.431373 0.815789
6 HTG 0.423077 0.72093
7 SOG 0.415094 0.72093
8 TCB 0.411765 0.789474
9 GLC SGC 0.411765 0.789474
10 YDR 0.403846 0.789474
11 PTQ 0.4 0.810811
12 WZ1 0.4 0.775
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4OUE; Ligand: IPT; Similar sites found with APoc: 114
This union binding pocket(no: 1) in the query (biounit: 4oue.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 4JDR FAD 1.27932
2 3F3E LEU 1.49254
3 1KOR ARG 1.5
4 1KOR ANP 1.5
5 1KOR SIN 1.5
6 4JIQ FMN 1.59151
7 4JIQ 1L5 1.59151
8 1UM0 FMN 1.64384
9 6DAM PQQ 1.70576
10 2HI4 BHF 1.70576
11 3HQP ATP 1.91898
12 2G50 PYR 1.91898
13 2D3M COA 1.97044
14 5KTN 13P 1.97368
15 1D7O NAD 2.0202
16 1D7O TCL 2.0202
17 5WX3 COA 2.0202
18 5GVL GI8 2.0362
19 5GVL PLG 2.0362
20 1YF4 CYS TYR PHE GLN ASN CYS PRO ARG GLY NH2 2.24215
21 1OFZ FUL 2.24359
22 1OFZ FUC 2.24359
23 6C4A PYR 2.26244
24 1IG3 VIB 2.28137
25 6EXO C3E 2.32558
26 3VP6 HLD 2.34542
27 3LL5 IPE 2.40964
28 3LL5 ADP 2.40964
29 3LL5 ATP 2.40964
30 4O8A FAD 2.55864
31 1IGW PYR 2.76498
32 6FKW PQQ 2.98507
33 3Q9T FAY 2.98507
34 4RGQ NDP 2.98913
35 4IWN GEK 3.05677
36 5W8Q BU4 3.07692
37 1KDO C 3.0837
38 1RRM APR 3.10881
39 2ZC0 PMP 3.1941
40 3KTA AP5 3.46821
41 6B2M COA 3.4965
42 3M0J OAF 3.58306
43 2VQD AP2 3.62473
44 4CSD MFU 3.67647
45 2V7T SAH 3.67893
46 6DVH FMN 3.80711
47 1EXB NDP 3.8835
48 3GE7 AFQ 3.88601
49 3ZNN FAD 4.03458
50 3ZNN 4WL 4.03458
51 5W19 9TD 4.06852
52 3MAX LLX 4.08719
53 5EIB GTP 4.14201
54 3IQE F42 4.24028
55 6ARY FLC 4.26439
56 3NRZ HPA 4.26829
57 1YNH SUO 4.36681
58 3H78 BE2 4.45682
59 4Q0A GLY HIS LYS ILE LEU HIS ARG LEU LEU GLN 4.63576
60 2WTX UDP 4.64135
61 2WTX VDO 4.64135
62 5E7V M7E 4.66667
63 3RLF ANP 4.69083
64 3PNL ADP 4.73934
65 3QKT ANP 5.01475
66 1O7Q GAL NAG 5.19031
67 1O7Q UDP 5.19031
68 3WCA FPS 5.20548
69 3WOL VAL TYR 5.33049
70 1TV5 FMN 5.41761
71 5ITZ GDP 5.51181
72 6F6E PLM 5.6962
73 3AFH GSU 5.75693
74 3QF7 ANP 6
75 1W2D ADP 6.03774
76 1W2D 4IP 6.03774
77 1O5Q PYR 6.55738
78 2BJK NAD 6.60981
79 3IOI 1GW 6.71141
80 2DSA GSH 6.89655
81 4WVO 3UZ 7.18232
82 1Z0S ATP 7.19424
83 5CSD ACD 7.54717
84 3QUR ADP 7.69231
85 3QUR FM4 7.69231
86 1T0I FMN 7.8534
87 6AYU F6P 8.06916
88 5H68 AGS 8.23529
89 2AL2 PEP 8.25688
90 2AL2 2PG 8.25688
91 6CAY ERG 8.28402
92 1IBR GNP 8.33333
93 5DI9 GNP 8.39161
94 6AMI TRP 8.58586
95 6AM8 PLT 8.58586
96 2J7T 274 8.60927
97 1SUW NAP 8.83534
98 3DAA PDD 9.02527
99 1F2U ATP 9.39597
100 5KDO GDP 9.45946
101 4TR9 ASP TRP ASN 9.4851
102 3FS1 ALA ALA LEU ALA ALA LEU LEU ALA ALA 9.56522
103 5FH7 5XL 9.67742
104 3RYC GTP 10.4895
105 1GDE GLU PLP 10.7969
106 1XG4 ICT 11.1864
107 1K97 ASP 12.967
108 1K97 CIR 12.967
109 3WDM ADN 14.1762
110 5LWY OLA 14.9533
111 5Z84 PGV 19.1489
112 5ZCO PGV 19.1489
113 5X40 ACP 23.9726
114 4TYT S3C 24.6696
Pocket No.: 2; Query (leader) PDB : 4OUE; Ligand: IPT; Similar sites found with APoc: 36
This union binding pocket(no: 2) in the query (biounit: 4oue.bio2) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 1V97 MTE 1.49254
2 1W62 PYC 1.69082
3 5FB3 NDP 1.77515
4 3MTW M3R 1.98511
5 5DEP UD1 2.32558
6 3OGV PTQ 2.34542
7 1TMX BEZ 2.38908
8 2W7Y A2G GAL FUC 2.7907
9 4RGQ 13P 2.98913
10 1FIQ MTE 3.19635
11 1FIQ SAL 3.19635
12 1JQ5 NAD 3.24324
13 4O9S 2RY 3.25581
14 3CB2 GDP 3.62473
15 3EAU NDP 3.66972
16 3EAU PDN 3.66972
17 2XZ9 PYR 3.7037
18 5DZT AMP 4.05117
19 1M1B SPV 4.0678
20 1V8B ADN 4.26439
21 5LGA 6VH 4.66667
22 5J5Z FAD 4.69083
23 6F3M NAD 4.78261
24 4RRG A3T 4.96454
25 2O4J VD4 5.13699
26 2IW1 U2F 5.61497
27 3SHZ 5CO 5.76369
28 6BYM HC3 7.88177
29 4R74 F6P 8.09969
30 1OLT SAM 8.53392
31 6AM8 TRP 8.58586
32 3GJX GTP 10.0213
33 1G72 PQQ 10.1449
34 3B1Q NOS 13.8037
35 2F5Z FAD 14.0625
36 3RNM FAD 20.6897
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