Receptor
PDB id Resolution Class Description Source Keywords
4H6B 1.35 Å EC: 5.3.99.6 STRUCTURAL BASIS FOR ALLENE OXIDE CYCLIZATION IN MOSS PHYSCOMITRELLA PATENS B-BARREL OXYLIPINS FATTY ACID METABOLITES ALLENE-OXIDE CACTIVITY ISOMERASE
Ref.: CRYSTAL STRUCTURES OF PHYSCOMITRELLA PATENS AOC1 AN INSIGHTS INTO THE ENZYME MECHANISM AND DIFFERENCES SUBSTRATE SPECIFICITY. PLANT PHYSIOL. V. 160 1251 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
10X A:201;
B:301;
J:203;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
294.429 C18 H30 O3 CC/C=...
10Y A:202;
G:203;
Valid;
Valid;
none;
none;
submit data
294.429 C18 H30 O3 CC/C=...
HEZ B:304;
C:202;
D:201;
E:201;
F:301;
F:304;
F:305;
H:203;
I:201;
K:201;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
118.174 C6 H14 O2 C(CCC...
PO4 A:203;
A:204;
B:302;
B:303;
C:201;
D:202;
D:203;
E:202;
E:203;
F:302;
F:303;
G:201;
G:202;
H:201;
H:202;
I:202;
I:203;
J:201;
J:202;
K:202;
K:203;
L:201;
L:202;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
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;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4H6B 1.35 Å EC: 5.3.99.6 STRUCTURAL BASIS FOR ALLENE OXIDE CYCLIZATION IN MOSS PHYSCOMITRELLA PATENS B-BARREL OXYLIPINS FATTY ACID METABOLITES ALLENE-OXIDE CACTIVITY ISOMERASE
Ref.: CRYSTAL STRUCTURES OF PHYSCOMITRELLA PATENS AOC1 AN INSIGHTS INTO THE ENZYME MECHANISM AND DIFFERENCES SUBSTRATE SPECIFICITY. PLANT PHYSIOL. V. 160 1251 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4H6B - 10Y C18 H30 O3 CC/C=CC[C@....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4H69 - 10Y C18 H30 O3 CC/C=CC[C@....
2 4H6B - 10Y C18 H30 O3 CC/C=CC[C@....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4H69 - 10Y C18 H30 O3 CC/C=CC[C@....
2 4H6B - 10Y C18 H30 O3 CC/C=CC[C@....
3 2DIO - EOD C18 H34 O3 CCCCC[C@H]....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 10X; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 10Y 1 1
2 10X 1 1
3 T25 0.684211 0.935484
4 LNL 0.574074 0.724138
5 MYZ 0.54 0.612903
6 NER 0.529412 0.645161
7 PAM 0.529412 0.645161
8 OLA 0.529412 0.645161
9 VCA 0.529412 0.645161
10 ELA 0.529412 0.645161
11 EIC 0.509091 0.677419
12 ODT 0.473684 0.689655
13 ODD 0.446429 0.677419
14 RCL 0.4375 0.6875
15 EOD 0.431034 0.903226
16 T24 0.411765 0.766667
Ligand no: 2; Ligand: 10Y; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 10Y 1 1
2 10X 1 1
3 T25 0.684211 0.935484
4 LNL 0.574074 0.724138
5 MYZ 0.54 0.612903
6 NER 0.529412 0.645161
7 PAM 0.529412 0.645161
8 OLA 0.529412 0.645161
9 VCA 0.529412 0.645161
10 ELA 0.529412 0.645161
11 EIC 0.509091 0.677419
12 ODT 0.473684 0.689655
13 ODD 0.446429 0.677419
14 RCL 0.4375 0.6875
15 EOD 0.431034 0.903226
16 T24 0.411765 0.766667
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4H6B; Ligand: 10X; Similar sites found: 103
This union binding pocket(no: 1) in the query (biounit: 4h6b.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1Q23 FUA 0.00385 0.42925 2.05128
2 1LNM DTX 0.01278 0.40453 2.17391
3 2P7Q GG6 0.004692 0.40404 2.25564
4 5HV0 AKG 0.004377 0.41833 2.5641
5 4GLW 0XT 0.00435 0.4067 2.5641
6 4QA8 PJZ 0.01617 0.40453 2.5641
7 1QFT HSM 0.004444 0.40364 2.85714
8 1FDQ HXA 0.02522 0.40063 3.05344
9 1ZHX HC3 0.005407 0.43061 3.07692
10 4FFG 0U8 0.006251 0.42277 3.07692
11 2A1L PCW 0.02726 0.4134 3.07692
12 3NZ1 3NY 0.01099 0.4123 3.07692
13 3AVR OGA 0.01158 0.41074 3.07692
14 4JD3 COA 0.0408 0.40345 3.07692
15 2DW7 SRT 0.01082 0.40198 3.07692
16 1LN1 DLP 0.0296 0.4019 3.07692
17 5W10 CMP 0.01345 0.40169 3.07692
18 5IXH OTP 0.01962 0.41808 3.10559
19 5H9Q TD2 0.0004953 0.4565 3.22581
20 3PGU OLA 0.006381 0.4029 3.58974
21 3R96 ACO 0.03875 0.40009 3.7234
22 3R96 AMP 0.03875 0.40009 3.7234
23 3SAO NKN 0.003835 0.42098 3.75
24 4MNS 2AX 0.007427 0.44605 3.77358
25 5ML3 DL3 0.02696 0.40813 4.02685
26 5NBW 8SK 0.00366 0.41953 4.10256
27 1DY4 SNP 0.0361 0.41782 4.10256
28 3N0Y APC 0.01147 0.41174 4.46927
29 2IFB PLM 0.00126 0.45608 4.58015
30 2YMZ LAT 0.0015 0.42517 4.61538
31 3RFA SAM 0.01182 0.40244 4.61538
32 3MTX PGT 0.01096 0.42231 4.63576
33 1ZB6 GST 0.003316 0.44534 5.12821
34 1ZB6 DIN 0.003591 0.44222 5.12821
35 2VJJ RAM GLC GAL NAG NAG GLC 0.01145 0.42255 5.12821
36 2ABS ACP 0.02099 0.41657 5.12821
37 5DQ8 FLF 0.01558 0.4053 5.12821
38 1REQ DCA 0.04269 0.40327 5.12821
39 1MJJ HAL 0.0214 0.40009 5.12821
40 5BU3 4W9 0.00008304 0.43837 5.43478
41 1WUB OTP 0.001745 0.47369 5.61798
42 4ANW O92 0.001842 0.46069 5.64103
43 3M3R BCD 0.02243 0.41416 5.64103
44 2X34 UQ8 0.03231 0.41202 5.64103
45 1JGT APC 0.02057 0.40868 5.64103
46 1JGT CMA 0.01947 0.40868 5.64103
47 2TPS TPS 0.01762 0.40562 5.64103
48 3FP0 FP0 0.01188 0.40423 5.64103
49 5J8O 6GZ 0.01 0.40384 5.64516
50 5T7I LAT NAG GAL 0.006509 0.42368 5.80645
51 2YG2 S1P 0.0148 0.40149 5.81395
52 4XIZ LPP 0.01307 0.41968 5.88235
53 5IXG OTP 0.0458 0.40327 5.91716
54 3X00 ZOF EDN ZOF 0.009283 0.4538 6.12245
55 3X00 ZOF ZOF EDN 0.01017 0.45226 6.12245
56 3VQ2 LP4 LP5 MYR DAO 0.0303 0.41016 6.15385
57 5EW9 5VC 0.03006 0.4381 6.66667
58 3G5D 1N1 0.02185 0.42545 6.66667
59 2E3N 6CM 0.02814 0.403 6.66667
60 5FUI APY 0.001544 0.45616 6.81818
61 4BX7 B4F 0.009384 0.4204 7.03125
62 1N5S ADL 0.0004884 0.46481 7.14286
63 3E85 BSU 0.01089 0.43016 7.59494
64 2I6A 5I5 0.001522 0.44629 7.69231
65 4AUT FAD 0.01355 0.42532 7.69231
66 3ZNN 4WL 0.04278 0.4126 7.69231
67 3ZNN FAD 0.04278 0.4126 7.69231
68 1OJJ GLC GAL 0.014 0.40087 7.69231
69 1ERB ETR 0.003749 0.43985 8.19672
70 2C49 ADN 0.001007 0.45252 8.20513
71 3Q8G PEE 0.006713 0.45239 8.20513
72 1GP6 QUE 0.005487 0.4303 8.71795
73 2DKH 3HB 0.02555 0.41219 8.71795
74 5A7V BMA 0.01593 0.40802 8.71795
75 5A7V MAN 0.01849 0.40106 8.71795
76 3EW2 BTN 0.002755 0.41509 8.88889
77 5J75 6GQ 0.003641 0.42203 9.23077
78 2YKL NLD 0.004177 0.4169 9.23077
79 1WBI BTN 0.00403 0.41999 9.30233
80 4ZSI GLP 0.01207 0.40002 9.35672
81 4JH6 FCN 0.01384 0.4011 9.42029
82 4GGZ BTN 0.007462 0.40533 9.56522
83 2X32 OTP 0.02867 0.41473 9.74359
84 5U98 1KX 0.02562 0.41214 10.101
85 5W4W 9WG 0.007807 0.42705 10.2564
86 1YKJ FAD 0.04315 0.41543 10.2564
87 4KBA 1QM 0.007299 0.41457 10.2564
88 5K21 6QF 0.0008836 0.43912 10.6383
89 2OVW CBI 0.013 0.40694 10.7692
90 5FU3 BGC BGC BGC 0.01163 0.41201 11.3208
91 1Y0G 8PP 0.007403 0.44163 11.5183
92 2CM4 RCL 0.004339 0.42863 12.6667
93 3E7O 35F 0.0239 0.40542 12.8205
94 1U0A BGC BGC BGC BGC 0.001686 0.41954 13.3333
95 3WV6 GAL BGC 0.006279 0.40353 13.3333
96 3L9R L9Q 0.01674 0.41545 13.8462
97 3G08 FEE 0.006922 0.45169 14.359
98 5A5W GUO 0.007086 0.44065 14.359
99 5BVE 4VG 0.02282 0.42787 15.3846
100 5L2J 6UL 0.03592 0.41975 15.8974
101 5L2J 70E 0.03773 0.41975 15.8974
102 2XIQ MLC 0.01971 0.40719 17.4359
103 3EM0 CHD 0.04 0.40474 18.1159
Pocket No.: 2; Query (leader) PDB : 4H6B; Ligand: 10X; Similar sites found: 29
This union binding pocket(no: 2) in the query (biounit: 4h6b.bio4) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3RGA LSB 0.01557 0.40286 2.05128
2 3AMN CBK 0.02314 0.40741 2.5641
3 2OVD DAO 0.01452 0.40211 2.74725
4 2WT2 GAL NAG GAL NAG GAL NAG 0.01811 0.41146 3.07692
5 4BPZ GLC BGC BGC 0.009645 0.4038 3.07692
6 4Q9M 2ZW 0.01373 0.41118 3.58974
7 1XRO LEU 0.04666 0.40081 3.58974
8 1MDC PLM 0.02139 0.40477 3.78788
9 3E8T UQ8 0.03112 0.42527 4.10256
10 2WYA HMG 0.02336 0.41349 4.10256
11 1XNK XS2 0.01271 0.40719 4.10256
12 2HZQ STR 0.008173 0.41504 4.5977
13 2XMY CDK 0.03924 0.4241 4.61538
14 1MH5 HAL 0.00166 0.4642 5.12821
15 4P42 PEE 0.002395 0.45614 5.12821
16 1UU6 BGC BGC BGC BGC 0.01807 0.41292 5.12821
17 4R33 TRP 0.04095 0.40384 5.12821
18 4R33 SAH 0.04095 0.40384 5.12821
19 4J7Q B7N 0.02888 0.40245 5.12821
20 3JRS A8S 0.01537 0.41041 5.28846
21 3B00 16A 0.005748 0.41713 8.20513
22 4H2V AMP 0.01767 0.40737 9.09091
23 2JIG PD2 0.001921 0.43715 9.23077
24 2VPN 4CS 0.003792 0.43184 10.2564
25 4PSB GA3 0.004139 0.45519 11.6129
26 2GJ5 VD3 0.007851 0.444 15.4321
27 3SCM LGN 0.03269 0.42409 17.4359
28 5FI4 5XV 0.01745 0.41079 17.4359
29 5DXT 5H5 0.01374 0.40938 17.4359
Pocket No.: 3; Query (leader) PDB : 4H6B; Ligand: 10Y; Similar sites found: 96
This union binding pocket(no: 3) in the query (biounit: 4h6b.bio3) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1Q23 FUA 0.003554 0.43553 2.05128
2 1LNM DTX 0.008998 0.41593 2.17391
3 2P7Q GG6 0.002078 0.41179 2.25564
4 5HV0 AKG 0.003421 0.42793 2.5641
5 4QA8 PJZ 0.01577 0.40892 2.5641
6 3AMN CBK 0.02187 0.40473 2.5641
7 3WSJ MK1 0.02355 0.40941 2.58621
8 2OVD DAO 0.00473 0.42867 2.74725
9 4HIA FMN 0.01026 0.43132 2.84091
10 1ZHX HC3 0.00408 0.4411 3.07692
11 2WT2 GAL NAG GAL NAG GAL NAG 0.005101 0.43474 3.07692
12 3AVR OGA 0.01119 0.40908 3.07692
13 2A1L PCW 0.04519 0.4053 3.07692
14 2DW7 SRT 0.009581 0.40208 3.07692
15 5IXH OTP 0.01674 0.4273 3.10559
16 5H9Q TD2 0.0003539 0.46225 3.22581
17 3E2M E2M 0.02105 0.40692 3.24324
18 2C4I BTN 0.009007 0.41012 3.58974
19 4RFR RHN 0.0111 0.40968 3.58974
20 3PGU OLA 0.006733 0.40925 3.58974
21 1EBL COA 0.01847 0.40069 3.58974
22 3SAO NKN 0.002778 0.43221 3.75
23 4MNS 2AX 0.007522 0.45001 3.77358
24 5ML3 DL3 0.01631 0.42308 4.02685
25 5NBW 8SK 0.002579 0.42141 4.10256
26 1OFD FMN 0.03203 0.40683 4.10256
27 1IID NHM 0.04909 0.40083 4.10256
28 3N0Y APC 0.008506 0.42218 4.46927
29 2HZQ STR 0.00761 0.41891 4.5977
30 2XMY CDK 0.02576 0.43055 4.61538
31 2YMZ LAT 0.00138 0.42481 4.61538
32 3RFA SAM 0.01093 0.40809 4.61538
33 1ZB6 DIN 0.002093 0.45859 5.12821
34 1ZB6 GST 0.002238 0.45859 5.12821
35 4P42 PEE 0.003818 0.44097 5.12821
36 1MJJ HAL 0.004863 0.43577 5.12821
37 1MH5 HAL 0.007957 0.42517 5.12821
38 2ABS ACP 0.02698 0.41457 5.12821
39 1UU6 BGC BGC BGC BGC 0.02035 0.4063 5.12821
40 1REQ DCA 0.04857 0.40362 5.12821
41 4J7Q B7N 0.03854 0.40163 5.12821
42 5DQ8 FLF 0.02296 0.40081 5.12821
43 5BU3 4W9 0.00005491 0.43782 5.43478
44 3STD MQ0 0.01474 0.41186 5.45455
45 1WUB OTP 0.001114 0.48886 5.61798
46 3M3R BCD 0.01432 0.42802 5.64103
47 4ANW O92 0.01148 0.42533 5.64103
48 2X34 UQ8 0.02161 0.42484 5.64103
49 3FP0 FP0 0.009356 0.41327 5.64103
50 5J8O 6GZ 0.01051 0.40691 5.64516
51 1GT4 UNA 0.0109 0.40615 5.66038
52 5T7I LAT NAG GAL 0.008259 0.4172 5.80645
53 2YG2 S1P 0.01479 0.40874 5.81395
54 5IXG OTP 0.01264 0.43637 5.91716
55 1OPB RET 0.0124 0.40348 5.97015
56 4QYN RTL 0.01698 0.40072 6.01504
57 3X00 ZOF ZOF EDN 0.008111 0.46176 6.12245
58 3X00 ZOF EDN ZOF 0.007908 0.46176 6.12245
59 1ZM1 BGC BGC BGC 0.005732 0.4195 6.15385
60 3KFF XBT 0.01467 0.40201 6.17284
61 3AGC RCC 0.02236 0.4056 6.66667
62 5FBN 5WF 0.03409 0.40335 6.66667
63 4ER2 IVA VAL VAL STA ALA STA 0.04835 0.40029 6.66667
64 4BX7 B4F 0.02204 0.40592 7.03125
65 1N5S ADL 0.0002856 0.48155 7.14286
66 3E85 BSU 0.03876 0.40537 7.59494
67 2I6A 5I5 0.007846 0.41697 7.69231
68 1OJJ GLC GAL 0.007814 0.41072 7.69231
69 1OJK GLC BGC 0.00692 0.40325 7.69231
70 1ERB ETR 0.002525 0.45302 8.19672
71 3Q8G PEE 0.004692 0.46502 8.20513
72 1GP6 SIN 0.003772 0.44123 8.71795
73 2DKH 3HB 0.01612 0.42631 8.71795
74 5A7V MAN 0.01554 0.40272 8.71795
75 3EW2 BTN 0.002015 0.42841 8.88889
76 2YKL NLD 0.002707 0.43031 9.23077
77 2JIG PD2 0.002203 0.42572 9.23077
78 5J75 6GQ 0.005532 0.41803 9.23077
79 1WBI BTN 0.002501 0.43437 9.30233
80 4ZSI 4R1 0.01322 0.40214 9.35672
81 1Y52 BTN 0.02361 0.41942 9.52381
82 2X32 OTP 0.01765 0.42953 9.74359
83 1YKJ FAD 0.03313 0.42514 10.2564
84 5K21 6QF 0.0007063 0.45495 10.6383
85 2OVW CBI 0.01176 0.40676 10.7692
86 5FU3 BGC BGC BGC 0.001168 0.45967 11.3208
87 1Y0G 8PP 0.005966 0.45079 11.5183
88 4PSB GA3 0.002367 0.46273 11.6129
89 2CM4 RCL 0.003252 0.43926 12.6667
90 1U0A BGC BGC BGC BGC 0.001206 0.41976 13.3333
91 2IFW ACE PHE LYS PHE PSA LEU AAR 0.02533 0.40779 13.3333
92 3WV6 GAL BGC 0.005706 0.40351 13.3333
93 3G08 FEE 0.03627 0.41723 14.359
94 4MA6 28E 0.006503 0.40163 14.6497
95 5L2J 6UL 0.02567 0.43124 15.8974
96 5FI4 5XV 0.01743 0.40676 17.4359
Pocket No.: 4; Query (leader) PDB : 4H6B; Ligand: 10Y; Similar sites found: 45
This union binding pocket(no: 4) in the query (biounit: 4h6b.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4Q0L V14 0.02648 0.40439 2.05128
2 2YAK OSV 0.0332 0.40313 2.5641
3 1QFT HSM 0.00288 0.40286 2.85714
4 1FDQ HXA 0.02385 0.40937 3.05344
5 4OPC PGT 0.03212 0.44605 3.07692
6 4FFG 0U8 0.00559 0.42009 3.07692
7 4JD3 PLM 0.03732 0.41421 3.07692
8 4JD3 COA 0.03477 0.41421 3.07692
9 4IMG NGF 0.01474 0.40963 3.07692
10 4OMJ 2TX 0.02928 0.40834 3.58974
11 3E8T UQ8 0.02511 0.43046 4.10256
12 2RFZ CTR 0.01047 0.42046 4.10256
13 5VGS 9A7 0.002396 0.41826 4.10256
14 5VGS 9A4 0.002723 0.40563 4.10256
15 1TFZ 869 0.01908 0.40402 4.10256
16 4FHD EEM 0.03736 0.40276 4.10256
17 4FHD 0TT 0.03736 0.40276 4.10256
18 1OFD AKG 0.04368 0.40131 4.10256
19 3OJI PYV 0.01295 0.41246 4.2328
20 1TKK ALA GLU 0.01902 0.4005 4.61538
21 5A3T MMK 0.01674 0.41987 5.12821
22 3JRS A8S 0.01301 0.41406 5.28846
23 2TPS TPS 0.01213 0.4218 5.64103
24 4C2V YJA 0.0392 0.40052 5.64103
25 2YG2 FLC 0.01242 0.42127 5.81395
26 4XIZ LPP 0.02128 0.41676 5.88235
27 3RDO BTN 0.01213 0.4061 5.88235
28 3VQ2 LP4 LP5 MYR DAO 0.04847 0.40634 6.15385
29 1T27 PCW 0.03861 0.41174 6.66667
30 2E3N 6CM 0.04408 0.40004 6.66667
31 2HW2 RFP 0.0189 0.40749 6.99301
32 4YLZ LAT NAG GAL 0.005564 0.40105 7.18954
33 2Z77 HE7 0.02451 0.40328 7.19424
34 2VFT SOR 0.009087 0.40757 8.20513
35 5A7V BMA 0.014 0.40715 8.71795
36 5KEW 6SB 0.01299 0.40553 9.57447
37 2PUL ACP 0.01548 0.40299 9.74359
38 5JSP DQY 0.003935 0.40806 10.2564
39 2OFV 242 0.04592 0.40118 10.2564
40 4J25 OGA 0.009677 0.40373 10.917
41 4WN5 MVC 0.01819 0.40674 11.3043
42 1XDN ATP 0.01214 0.40607 11.7949
43 2GJ5 VD3 0.007005 0.44662 15.4321
44 5DXT 5H5 0.01545 0.40684 17.4359
45 2XIQ MLC 0.03343 0.40297 17.4359
Pocket No.: 5; Query (leader) PDB : 4H6B; Ligand: 10X; Similar sites found: 6
This union binding pocket(no: 5) in the query (biounit: 4h6b.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5LJB RTL 0.01503 0.40118 None
2 5KBE IPH 0.01747 0.40054 2.05128
3 5V3D FCN 0.01573 0.40193 2.06897
4 4Z28 BTN 0.006249 0.41321 3.73134
5 3KFF XBT 0.01513 0.40366 6.17284
6 3HUJ AGH 0.001283 0.48455 22.0513
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