Receptor
PDB id Resolution Class Description Source Keywords
5AIG 1.16 Å EC: 3.3.2.8 DISCOVERY AND CHARACTERIZATION OF THERMOPHILIC LIMONENE-1,2- HYDROLASES FROM HOT SPRING METAGENOMIC LIBRARIES. TOMSK-SAMV ALPROMIDE COMPLEX UNIDENTIFIED HYDROLASE
Ref.: DISCOVERY AND CHARACTERIZATION OF THERMOPHILIC LIMONENE-1,2-EPOXIDE HYDROLASES FROM HOT SPRING MET LIBRARIES FEBS J. V. 282 2879 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
VPR A:200;
B:200;
Valid;
Valid;
Atoms found MORE than expected: % Diff = 2;
Atoms found MORE than expected: % Diff = 2;
submit data
143.227 C8 H17 N O CCCC(...
DMS A:201;
B:201;
A:202;
B:202;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
78.133 C2 H6 O S CS(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5AIG 1.16 Å EC: 3.3.2.8 DISCOVERY AND CHARACTERIZATION OF THERMOPHILIC LIMONENE-1,2- HYDROLASES FROM HOT SPRING METAGENOMIC LIBRARIES. TOMSK-SAMV ALPROMIDE COMPLEX UNIDENTIFIED HYDROLASE
Ref.: DISCOVERY AND CHARACTERIZATION OF THERMOPHILIC LIMONENE-1,2-EPOXIDE HYDROLASES FROM HOT SPRING MET LIBRARIES FEBS J. V. 282 2879 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5AIG - VPR C8 H17 N O CCCC(CCC)C....
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 5AIG - VPR C8 H17 N O CCCC(CCC)C....
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 5AIG - VPR C8 H17 N O CCCC(CCC)C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: VPR; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 VPR 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5AIG; Ligand: VPR; Similar sites found: 144
This union binding pocket(no: 1) in the query (biounit: 5aig.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3E85 BSU 0.001247 0.48301 None
2 4HIA FMN 0.006102 0.4429 None
3 5FPX GLY SER SER HIS HIS HIS HIS HIS 0.002444 0.44143 None
4 4PSB GA3 0.007631 0.43677 None
5 4J7Q B7N 0.01686 0.42022 None
6 4Q0K GA3 0.007229 0.41252 None
7 2Z6D FMN 0.01002 0.41183 None
8 4WN5 MVC 0.01327 0.41105 None
9 3U3U EAH 0.01139 0.40913 None
10 5OO5 UUA 0.009619 0.40875 None
11 1WUB OTP 0.04398 0.40509 None
12 1X0P FAD 0.01227 0.4016 None
13 4KBA 1QM 0.03124 0.40077 None
14 3Q8G PEE 0.03196 0.42021 1.6
15 3IS2 FAD 0.0122 0.42018 1.6
16 4WUJ FMN 0.01641 0.40144 1.6
17 1N5S ADL 0.005067 0.42205 1.78571
18 4MNS 2AX 0.002239 0.47787 2.4
19 4G31 0WH 0.004652 0.44652 2.4
20 1QIN GIP 0.01008 0.4282 2.4
21 2Q7D ANP 0.00997 0.42179 2.4
22 5HV0 AKG 0.01224 0.40165 2.4
23 5DQ8 FLF 0.03246 0.40111 2.4
24 5NFB 8VT 0.0002545 0.42057 2.84091
25 1MDC PLM 0.002182 0.44955 3.2
26 2CM4 RCL 0.002511 0.44474 3.2
27 3ILR SGN IXD 0.02722 0.42181 3.2
28 5UWA 8ND 0.01332 0.42082 3.2
29 2QZ3 XYP XYP XYP 0.009304 0.41697 3.2
30 2HZQ STR 0.00234 0.4127 3.2
31 4ITH RCM 0.01304 0.40978 3.2
32 4RPO T6C 0.01877 0.40942 3.2
33 3JQ3 ADP 0.009996 0.40122 3.2
34 5W0N UPU 0.0004697 0.44779 4
35 4GJ3 0XP 0.007901 0.43232 4
36 1Y0G 8PP 0.01418 0.43108 4
37 2GC0 PAN 0.004242 0.42785 4
38 2HKA C3S 0.009241 0.41353 4
39 1RYA GDP 0.0147 0.41336 4
40 5K2M ADP 0.01991 0.4039 4
41 5C9J STE 0.01866 0.40048 4
42 1ERB ETR 0.009718 0.42377 4.8
43 5HA0 LTD 0.01007 0.42156 4.8
44 4N1T 2GD 0.01664 0.41829 4.8
45 1QFT HSM 0.006658 0.41639 4.8
46 4LA7 A1O 0.01398 0.41301 4.8
47 2YG2 S1P 0.01229 0.4127 4.8
48 5SVV FMN 0.01053 0.4126 4.8
49 4K26 SFF 0.03017 0.41202 4.8
50 4O9S 2RY 0.01733 0.40979 4.8
51 3VPD ANP 0.04703 0.40675 4.8
52 2YG2 FLC 0.02001 0.40667 4.8
53 4WOE ADP 0.003894 0.40083 4.8
54 4XT2 43L 0.004007 0.43661 4.95868
55 2FB3 GTP 0.01492 0.41707 5
56 5N87 N66 0.006491 0.44153 5.6
57 3STD MQ0 0.004006 0.43993 5.6
58 5BU3 4W9 0.006536 0.42447 5.6
59 1T27 PCW 0.02323 0.41979 5.6
60 2YKL NLD 0.006094 0.41373 5.6
61 2ABS ACP 0.03754 0.40701 5.6
62 1ZM1 BGC BGC BGC 0.01073 0.40649 5.6
63 4HK8 XYP XYP XYP XYP XYP XYP 0.01732 0.40536 5.6
64 4WO4 JLS 0.04687 0.4019 5.6
65 1ODM ASV 0.002254 0.4523 6.4
66 1QY1 PRZ 0.002116 0.44837 6.4
67 5ML3 DL3 0.005566 0.44721 6.4
68 4OPC PGT 0.03319 0.4415 6.4
69 4OPC FDA 0.02974 0.4415 6.4
70 4CPH LH4 0.002379 0.43539 6.4
71 2A4W BLM 0.006317 0.43455 6.4
72 3RUG DB6 0.01478 0.43192 6.4
73 1SWG BTN 0.0106 0.4283 6.4
74 1SQI 869 0.004846 0.42297 6.4
75 4QJP V1F 0.0133 0.4141 6.4
76 4C2V YJA 0.01768 0.41334 6.4
77 1DZK PRZ 0.009531 0.40682 6.4
78 2C49 ADN 0.0123 0.40563 6.4
79 5IQD RIO 0.03981 0.40287 6.4
80 1GP6 SIN 0.02325 0.402 6.4
81 1GP6 QUE 0.02478 0.402 6.4
82 1GP6 DH2 0.02325 0.402 6.4
83 4H2V AMP 0.01932 0.40141 6.4
84 3MF2 AMP 0.02146 0.40075 6.4
85 5HZ9 5M8 0.01557 0.40069 6.4
86 2YNE NHW 0.003007 0.49025 7.2
87 2YNE YNE 0.003007 0.49025 7.2
88 2X4Z X4Z 0.007642 0.43674 7.2
89 4RFR RHN 0.00384 0.43196 7.2
90 1PK8 ATP 0.007503 0.42643 7.2
91 4OCT AKG 0.002927 0.42615 7.2
92 1R5L VIV 0.01073 0.41872 7.2
93 4XV1 904 0.01703 0.41776 7.2
94 4IE6 UN9 0.01462 0.41622 7.2
95 3GNE FLC 0.01118 0.41307 7.2
96 5IXG OTP 0.03853 0.41062 7.2
97 3N0Y APC 0.01541 0.40941 7.2
98 5DEY 59T 0.02879 0.40924 7.2
99 1YKD CMP 0.01058 0.40877 7.2
100 4CQE CQE 0.0163 0.40503 7.2
101 3H7J PPY 0.01151 0.40293 7.2
102 4U03 GTP 0.02219 0.40707 8
103 3W68 VIV 0.01725 0.40543 8
104 2IFW ACE PHE LYS PHE PSA LEU AAR 0.03549 0.40026 8
105 1UU6 BGC BGC BGC BGC 0.003724 0.44307 8.8
106 3E8N VRA 0.02775 0.41658 8.8
107 3E8N ATP 0.02775 0.41658 8.8
108 4K3H 1OM 0.008153 0.41801 9.32203
109 4YZC STU 0.0025 0.46396 9.6
110 4D06 NAR 0.007568 0.42135 9.6
111 5H2D ERG 0.01087 0.41532 9.6
112 1VYF OLA 0.01184 0.41507 9.6
113 3VQ2 LP4 LP5 MYR DAO 0.03048 0.41356 9.6
114 5IXH OTP 0.006107 0.44829 10.4
115 3PQB VGP 0.003576 0.43725 10.4
116 2ZMF CMP 0.004191 0.43013 10.4
117 1EPB REA 0.00103 0.42599 10.4
118 3E2M E2M 0.02546 0.40002 10.4
119 5BYZ 4WE 0.003957 0.4475 11.2
120 1MH5 HAL 0.01028 0.41964 11.2
121 3MTX PGT 0.02101 0.41634 11.2
122 1ZAP A70 0.03197 0.40026 11.2
123 2Q0D ATP 0.005982 0.43843 12
124 5AXH GLC GLC GLC GLC 0.0214 0.40081 12
125 2WSA MYA 0.001849 0.50313 12.8
126 2WSA 646 0.001849 0.50313 12.8
127 2E3N 6CM 0.01696 0.41787 12.8
128 4ER2 IVA VAL VAL STA ALA STA 0.04334 0.4028 12.8
129 2NNQ T4B 0.00827 0.43939 13.6
130 3FW4 CAQ 0.006897 0.42825 13.6
131 3FW9 SLX 0.00598 0.42267 13.6
132 1OGX EQU 0.001027 0.45265 14.4
133 2GJ5 VD3 0.02408 0.41429 14.4
134 4P7X YCP 0.01307 0.40436 14.4
135 4P7X AKG 0.01307 0.40436 14.4
136 3RGA LSB 0.000008231 0.55487 15.1943
137 4YGF AZM 0.01107 0.40974 16
138 4Q0L V14 0.004725 0.43638 16.8
139 5GM5 CBI 0.01021 0.41144 17.6
140 4XF6 ADP 0.03741 0.40331 23.2
141 4XF6 INS 0.03741 0.40331 23.2
142 4XF6 LIP 0.03741 0.40331 23.2
143 4Q5M ROC 0.0354 0.40032 23.2
144 4OMJ 2TX 0.03615 0.40096 27.2
Pocket No.: 2; Query (leader) PDB : 5AIG; Ligand: VPR; Similar sites found: 75
This union binding pocket(no: 2) in the query (biounit: 5aig.bio2) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3T50 FMN 0.008591 0.41951 None
2 5JNN 6LM 0.01858 0.40941 None
3 3BXO UPP 0.01332 0.40619 None
4 3RE4 TO1 0.01674 0.40131 None
5 2Z77 HE7 0.02736 0.40083 None
6 5NCF 8T5 0.008934 0.40025 None
7 5HCY 60D 0.01406 0.43545 1.6
8 2Z6C FMN 0.01112 0.41394 1.6
9 5EOB 5QQ 0.04164 0.41686 2.4
10 2X32 OTP 0.04348 0.41137 2.4
11 2X34 UQ8 0.04874 0.40864 2.4
12 3A6T 8OG 0.01475 0.40402 2.4
13 3TII ANP 0.01246 0.40098 3.2
14 4J8T DOG 0.006125 0.40055 3.2
15 4F7E 0SH 0.01237 0.43557 4
16 4OAG ADP 0.00968 0.41088 4
17 5A3T MMK 0.02489 0.41087 4
18 3OVR 5SP 0.02597 0.40049 4
19 2JLD AG1 0.008111 0.43871 4.8
20 5DJU FMN 0.01176 0.41455 4.8
21 5DXT 5H5 0.01418 0.4087 4.8
22 1QD1 FON 0.02226 0.40687 4.8
23 4F9C 0SX 0.01336 0.40614 4.8
24 5DJT FMN 0.01758 0.40405 4.8
25 1EWJ BLM 0.03706 0.40294 4.8
26 4UWJ 7L5 0.001341 0.50662 5.6
27 4UWJ MYA 0.001341 0.50662 5.6
28 3QP8 HL0 0.01491 0.40378 5.6
29 1IIU RTL 0.02146 0.40311 5.6
30 4EES FMN 0.01136 0.4153 6.08696
31 5LUN OGA 0.007106 0.43367 6.4
32 1XSE NDP 0.01515 0.43279 6.4
33 2YIC TPP 0.01946 0.41395 6.4
34 5LUN ARG 0.01916 0.41163 6.4
35 5IQD GNP 0.03323 0.4097 6.4
36 2ZYI STE 0.02144 0.40771 6.4
37 1ZB6 DIN 0.02942 0.40464 6.4
38 1I06 TZL 0.007951 0.40282 6.4
39 1ZB6 GST 0.03724 0.40051 6.4
40 4JGX PLM 0.01071 0.40874 7.2
41 1GT4 UNA 0.01362 0.40572 7.2
42 3H9A PPY 0.008571 0.40027 7.2
43 3SAO NKN 0.0005275 0.47231 8
44 5LXT ACP 0.005818 0.43332 8
45 5FBN 5WF 0.01516 0.42563 8
46 2YAK OSV 0.02718 0.40767 8
47 4H3P ANP 0.01723 0.40263 8
48 5ETR APC 0.03071 0.40945 8.8
49 5ETR 5RW 0.03071 0.40945 8.8
50 2NYA MGD 0.01766 0.42828 9.6
51 3KFF XBT 0.002837 0.42422 9.6
52 3KFF ZBT 0.002837 0.42422 9.6
53 5KVM THR TYR PHE ALA VAL LEU MET VAL SER 0.02997 0.40781 9.6
54 5KO1 6UY 0.01628 0.40191 9.6
55 2RDQ AKG 0.02462 0.4001 9.6
56 4IPH 1FJ 0.02759 0.40209 9.7561
57 1M15 ADP 0.04126 0.40264 10.4
58 1M15 ARG 0.04126 0.40264 10.4
59 3B00 16A 0.01176 0.40219 10.4
60 1JCM 137 0.01888 0.40067 10.4
61 5EYP LOC 0.007609 0.42745 13.6
62 1BHX ASP PHE GLU GLU ILE 0.01089 0.4038 13.6
63 1TIW FAD 0.04891 0.4279 14.4
64 1TIW TFB 0.04891 0.4279 14.4
65 4R38 RBF 0.006668 0.42497 14.4
66 3KA2 2NC 0.04836 0.41182 15.2
67 3FSM 2NC 0.04787 0.40021 15.2
68 1OLM VTQ 0.02681 0.40545 16.8
69 2E56 MYR 0.03789 0.4013 16.8
70 2FTB OLA 0.04409 0.40212 18.4
71 1KGI T4A 0.02526 0.40261 19.2
72 3A4X NAG NAG NAG NDG 0.03164 0.40172 20
73 5JSP DQY 0.004372 0.40741 24.8
74 3S43 478 0.01894 0.41584 30.303
75 2O4N TPV 0.03129 0.40065 30.303
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