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Receptor
PDB id Resolution Class Description Source Keywords
3B99 2.5 Å EC: 5.3.99.4 CRYSTAL STRUCTURE OF ZEBRAFISH PROSTACYCLIN SYNTHASE (CYTOCH 8A1) IN COMPLEX WITH SUBSTRATE ANALOG U51605 DANIO RERIO PROSTACYCLIN SYNTHASE CYTOCHROME P450 8A1 CYP8A1 SUBSTRATENZYME COMPLEX ISOMERASE
Ref.: STRUCTURES OF PROSTACYCLIN SYNTHASE AND ITS COMPLEX SUBSTRATE ANALOG AND INHIBITOR REVEAL A LIGAND-SPEC CONFORMATION CHANGE J.BIOL.CHEM. V. 283 2917 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
HEM A:600;
B:600;
Part of Protein;
Part of Protein;
none;
none;
submit data
616.487 C34 H32 Fe N4 O4 Cc1c2...
U51 A:700;
A:701;
A:702;
B:700;
B:701;
B:702;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
Kd = 1.9 uM
332.48 C20 H32 N2 O2 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3B99 2.5 Å EC: 5.3.99.4 CRYSTAL STRUCTURE OF ZEBRAFISH PROSTACYCLIN SYNTHASE (CYTOCH 8A1) IN COMPLEX WITH SUBSTRATE ANALOG U51605 DANIO RERIO PROSTACYCLIN SYNTHASE CYTOCHROME P450 8A1 CYP8A1 SUBSTRATENZYME COMPLEX ISOMERASE
Ref.: STRUCTURES OF PROSTACYCLIN SYNTHASE AND ITS COMPLEX SUBSTRATE ANALOG AND INHIBITOR REVEAL A LIGAND-SPEC CONFORMATION CHANGE J.BIOL.CHEM. V. 283 2917 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3B99 Kd = 1.9 uM U51 C20 H32 N2 O2 CCCCCC/C=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 3B99 Kd = 1.9 uM U51 C20 H32 N2 O2 CCCCCC/C=C....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3B6H Kd = 3.4 uM MXD C9 H15 N5 O c1c([n+](c....
2 3B99 Kd = 1.9 uM U51 C20 H32 N2 O2 CCCCCC/C=C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: U51; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 U51 1 1
2 U46 0.43956 0.64
3 PWZ 0.419355 0.64
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3B99; Ligand: U51; Similar sites found with APoc: 49
This union binding pocket(no: 1) in the query (biounit: 3b99.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 5OO5 UUA None
2 4FFG LBS 1.26316
3 6F6J SIN 1.67598
4 6F6J CUW 1.67598
5 4OCJ NDG 1.84697
6 4Q0P 0MK 1.92308
7 6EOZ AKG 1.94805
8 6EOZ 58K 1.94805
9 2Q7D ANP 2.02312
10 1RX0 2MC 2.03562
11 1ZDT PEF 2.07469
12 3KV5 OGA 2.10526
13 2J62 GSZ 2.52632
14 2PVN P63 2.55682
15 1F76 FMN 2.67857
16 1OFZ FUC 2.88462
17 2C91 TLA 2.95858
18 1OLM VTQ 2.97767
19 4AIA ADK 3.19149
20 1SJD NPG 3.26087
21 5O0J GLC 3.31126
22 3VMF GTP 3.36842
23 5HZX 2GE 3.40909
24 4PIO SAH 4.02477
25 4PIO AVI 4.02477
26 4JGP PYR 4.14747
27 1OS7 AKG 4.24028
28 1OS7 TAU 4.24028
29 4OMJ 2TX 4.31655
30 3C0G 3AM 5.69801
31 3JRS A8S 5.76923
32 5JNN 6LM 5.78947
33 3KDJ A8S 5.94059
34 4WEY EG6 6.34921
35 2QLX RM4 6.48148
36 1DUV PSQ 6.90691
37 4LA7 A1O 7.55287
38 1QFT HSM 8
39 4WVO 3UZ 8.28729
40 1GYM MYG 9.0604
41 1ZOA 140 9.72516
42 4P7X YCP 10.274
43 4P7X AKG 10.274
44 6BYM HC3 10.3448
45 3BLI PYR 13.6499
46 5FS0 5JC 14.6919
47 1MHC FME TYR PHE ILE ASN ILE LEU THR LEU 19.1919
48 2HO2 PRO PRO PRO PRO PRO PRO PRO PRO PRO LEU 21.0526
49 4UHL VFV 39.9103
Pocket No.: 2; Query (leader) PDB : 3B99; Ligand: U51; Similar sites found with APoc: 42
This union binding pocket(no: 2) in the query (biounit: 3b99.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 1QG6 NAD 2.29885
2 1QG6 TCL 2.29885
3 4PJT 2YQ 2.43243
4 1Z8O DEB 2.47525
5 1PVN MZP 2.65957
6 3KJD 78P 2.98913
7 2XMY CDK 3.02013
8 4JNE ATP 3.15789
9 4DYG MES 3.27869
10 5IM3 DTP 3.36842
11 1EQ2 NAP 3.87097
12 5N9T 8QQ 4.20168
13 2NAD NAD 4.3257
14 4Q9N NAI 4.69799
15 1V35 NAI 4.86322
16 4GCZ FMN 5.19481
17 3OJF NDP 5.44747
18 1T36 ADP 5.75916
19 4S3R 7SA 5.89474
20 5JAQ NAI 6.40394
21 1BC5 SAH 6.69145
22 2PD4 NAD 8.72727
23 2PD4 DCN 8.72727
24 3T50 FMN 9.375
25 2V0U FMN 9.58904
26 5DKK FMN 9.65517
27 1NXJ GLV 9.83607
28 5EFW FMN 10.3448
29 2PR5 FMN 10.6061
30 3VPB ADP 10.7143
31 2BSA FAD 11.2211
32 2BSA NAP 11.2211
33 5T2Z 017 13.1313
34 3NWQ 2NC 13.1313
35 4O1M NAD 13.9683
36 1PVC ILE SER GLU VAL 14.7059
37 5K2M ADP 15.0943
38 4Z3X MTE 16.2011
39 4Z3X 4KX 16.2011
40 4EES FMN 18.2609
41 5DJT FMN 19.6721
42 3UA1 08Y 40.2105
Pocket No.: 3; Query (leader) PDB : 3B99; Ligand: U51; Similar sites found with APoc: 176
This union binding pocket(no: 3) in the query (biounit: 3b99.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 1U1B PAX None
2 4WG0 CHD None
3 5LOF 70R 1.05263
4 3T58 FAD 1.26316
5 5L7G 6QE 1.31148
6 5MWY YNU 1.31148
7 4UDB CV7 1.47059
8 3LN0 52B 1.47368
9 5HCV 60R 1.55642
10 2A3I C0R 1.58103
11 1OQC FAD 1.6
12 5DM1 SAH 1.87266
13 5DM1 5D7 1.87266
14 4KVL PLM 1.89474
15 1DB1 VDX 1.9305
16 4P6X HCY 1.96078
17 1OPK P16 2.10526
18 2P8U COA 2.10526
19 1ZED PNP 2.10526
20 2BHW NEX 2.15517
21 4P5Z Q7M 2.21607
22 5UR1 YY9 2.2508
23 5NKB 8ZT 2.28758
24 2X24 X24 2.31579
25 3N7H DE3 2.4
26 2Q1H AS4 2.4
27 6A0S NDP 2.40964
28 3TDC 0EU 2.52632
29 4Z5W TYS ILE TYS THR GLN 2.52632
30 4WZ8 3W7 2.52632
31 2XCG XCG 2.52632
32 3DCT 064 2.55319
33 3OKI OKI 2.57511
34 3NJQ NJQ 2.59067
35 2NPA MMB 2.59259
36 3RUU 37G 2.62009
37 6FX0 E9T 2.64317
38 2XVD AS6 2.64901
39 4MIB 28M 2.73684
40 2OO8 RAJ 2.83912
41 3UP3 XCA 2.88066
42 3VRV YSD 2.95203
43 2WYA HMG 3.04348
44 6A56 LAT 3.04878
45 1XX4 BAM 3.06513
46 2JHP GUN 3.15789
47 3NB0 G6P 3.15789
48 1UU1 PMP HSA 3.28358
49 5LGA 6VH 3.33333
50 5L7V GNL 3.36842
51 3KMZ EQO 3.38346
52 6ES0 BW8 3.47003
53 3GXO MQA 3.52304
54 3OV6 MK0 3.52645
55 4I6G FAD 3.57895
56 4AQL TXC 3.57895
57 2RH1 CLR 3.78947
58 4CLI 5P8 3.78947
59 5JKG 6LF 3.85852
60 4CRL C1I 3.85965
61 2HFP NSI 3.90071
62 1FX8 BOG 3.91459
63 2P4Y C03 3.97112
64 4P42 PEE 4.00844
65 3FUR Z12 4.04412
66 3G9E RO7 4.05904
67 5OWC AYZ 4.09836
68 5CYV WCA 4.10959
69 1XVB BHL 4.11765
70 4U0I 0LI 4.12698
71 3L0E G58 4.34783
72 3KFC 61X 4.34783
73 4TWP AXI 4.42804
74 3GYT DL4 4.5082
75 3P0K FAD 4.51128
76 5ZM0 FAD 4.63158
77 1SR7 MOF 4.6332
78 3KP6 SAL 4.63576
79 1YOK P6L 4.6875
80 3KDU NKS 4.69314
81 1YUC EPH 4.70588
82 4E2J MOF 4.8
83 5UFS 1TA 4.83871
84 5ECP JAA 4.84211
85 5ECP MET 4.84211
86 1YYE 196 4.85075
87 5UNJ RJW 4.89796
88 3FAL LO2 4.95868
89 2J7T 274 4.96689
90 1VRP IOM 4.98688
91 2J07 HDF 5
92 2J07 FAD 5
93 3OLL EST 5
94 5NTW 98N 5.05837
95 4CSV STI 5.09091
96 1JR8 FAD 5.12821
97 1DKF BMS 5.15021
98 1T27 PCW 5.16605
99 4POJ 2VP 5.19481
100 4M8E 29V 5.19481
101 2C0U FAD NBT 5.23918
102 3D9F FAD 5.25114
103 2E2R 2OH 5.32787
104 5EKO N17 5.39084
105 1U3R 338 5.39419
106 5UC1 486 5.40541
107 5W7B MYR 5.47368
108 3BQD DAY 5.4902
109 4F4P 0SB 5.49451
110 6BR8 PGV 5.55556
111 5TUX ECH 5.57276
112 3MBG FAD 5.7554
113 3BZ3 YAM 5.7971
114 5C2H 4PX 5.80111
115 5C2H 4XU 5.80111
116 3WUR O4B 5.84795
117 5NM7 GLY 6.01504
118 2OFV 242 6.13718
119 2VPR TDC 6.28019
120 1NVM OXL 6.31579
121 2X5W K2B 6.36364
122 3O55 FAD 6.4
123 5OHJ 9VE 6.4133
124 5NI5 8YB 6.59722
125 4GU5 FAD 6.73684
126 4WRI OKA 6.77083
127 1U6R IOM 6.84211
128 6ESN BWE 7.11611
129 5FPN KYD 7.15789
130 4WGF HX2 7.31707
131 3G5D 1N1 7.69231
132 3VHE 42Q 7.79944
133 6A5Y 9R0 7.89474
134 4ASE AV9 7.93201
135 4M73 M72 8.01187
136 4M73 SAH 8.01187
137 4ZBA GDS 8.07175
138 3HUJ AGH 8.13397
139 2OI9 GLN LEU SER PRO PHE PRO PHE ASP LEU 8.37989
140 2R40 20E 8.64662
141 4AG8 AXI 8.86076
142 5HGR 45D 8.92308
143 3E7O 35F 9.16667
144 4L2I FAD 9.88593
145 4EXO PYR 10.274
146 6GWR FEW 10.4762
147 5APK 76E 10.9434
148 5Y02 HBX 11.215
149 6CB2 OLC 11.6041
150 3WSJ MK1 12.069
151 4JX1 CAH 12.3894
152 5WGQ EST 14.9425
153 5DXG EST 14.9425
154 5WGD EST 14.9425
155 5DXE EST 14.9425
156 1ZEI CRS 15.0943
157 5HYR EST 15.1163
158 2QA8 GEN 15.1163
159 4MGB XDH 15.2941
160 4TUZ 36J 15.2941
161 4MG8 27J 15.2941
162 4MG7 27H 15.2941
163 4MG9 27K 15.2941
164 4MGD 27N 15.2941
165 5DX3 EST 15.3257
166 5AAV GW5 15.4762
167 2BJ4 OHT 15.4762
168 3UUD EST 15.5378
169 4TV1 36M 15.5378
170 3IPQ 965 16
171 4DM8 REA 16
172 3BEJ MUF 16
173 5UI2 EQ3 16.7192
174 4DDY DN6 17.1103
175 5Z84 CHD 23.4043
176 3LXI CAM 23.5154
Pocket No.: 4; Query (leader) PDB : 3B99; Ligand: U51; Similar sites found with APoc: 26
This union binding pocket(no: 4) in the query (biounit: 3b99.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 5UXH GFB 1.63488
2 2BVE PH5 1.68067
3 3DNT ATP 2.04545
4 4B7X NAP 2.08333
5 4Z24 FAD 2.10526
6 3NC9 TR3 2.55591
7 4MV1 ADP 2.99145
8 5KKA 6V0 4.16667
9 1U7Z PMT 4.42478
10 2WKQ FMN 4.51807
11 1YBQ BDH 4.87179
12 5IQT 6CU 5.39683
13 5IQT AKG 5.39683
14 1Q3P GLU ALA GLN THR ARG LEU 5.50459
15 4V36 LYN 5.67164
16 2YI0 YI0 5.67686
17 4OOP DUP 6.0241
18 3STD MQ0 6.06061
19 3CMJ SRT 6.66667
20 1BZY IMU 6.91244
21 2RH4 EMO 8.66426
22 3CV9 VDX 9.95146
23 5OVC ACE GLU ALA GLN THR ARG LEU 10.4167
24 5H5F SAM 11.1111
25 5DJU FMN 22.9508
26 5KY3 GFB 25
Pocket No.: 5; Query (leader) PDB : 3B99; Ligand: U51; Similar sites found with APoc: 158
This union binding pocket(no: 5) in the query (biounit: 3b99.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 5AZC PGT 1.33333
2 1SO2 666 1.42857
3 1XON PIL 1.43266
4 4LY9 S6P 1.47368
5 4LY9 1YY 1.47368
6 1M13 HYF 1.58228
7 3RY9 1CA 1.6
8 4RC8 STE 1.8018
9 1TV5 N8E 1.80587
10 5HCY 60D 1.81269
11 6DIO CIT 1.8648
12 2BHW XAT 2.15517
13 3WYJ H78 2.37154
14 3F8C HT1 2.38095
15 5LX9 OLB 2.46479
16 3SFI 3SF 2.54237
17 5ICK FEZ 2.62009
18 1N46 PFA 2.71318
19 3HKW IX6 2.73684
20 2O4J VD4 2.73973
21 5G57 6M5 2.77778
22 5UIU 8CG 2.78638
23 6MPT C30 2.7972
24 3EKK GS2 2.9316
25 5XPL 8C9 2.95203
26 6AP8 BNY 2.97398
27 3JZB 4HY 2.99625
28 3AI3 SOE 3.04183
29 3TGE TGE 3.06748
30 1EWF PC1 3.07018
31 5H4S RAM 3.16901
32 4Q0A 4OA 3.31126
33 5E7V M7E 3.33333
34 3KMR EQN 3.38346
35 1NP7 FAD 3.78947
36 3E85 BSU 3.79747
37 4KVX ACO 3.84615
38 2WOR 2AN 4
39 3ER9 3AT 4
40 2HHP FLC 4
41 1YMT DR9 4.06504
42 5EOB 5QQ 4.07523
43 1XVB 3BR 4.11765
44 2LBD REA 4.11985
45 6BR9 PGV 4.17827
46 2ZUX RAM 4.21053
47 3ZS7 ATP 4.33333
48 5DEY 59T 4.3771
49 5B4B LP5 4.43548
50 4DK7 0KS 4.45344
51 1K7L 544 4.51389
52 3W54 RNB 4.55927
53 5LJ0 6XX 4.61538
54 1N4H REA 4.6332
55 4OAR 2S0 4.65116
56 4V3I ASP LEU THR ARG PRO 4.66926
57 3GWL FAD 4.71698
58 2Y6O 1N1 4.811
59 3GN8 DEX 4.81928
60 4XOQ F42 4.83092
61 1GNI OLA 4.84211
62 5ECP ATP 4.84211
63 2P1C GG3 4.87179
64 1DTL BEP 4.96894
65 4RYV ZEA 5.16129
66 3D9F N6C 5.25114
67 4PFC 2QX 5.26316
68 4XB4 45D 5.26316
69 4PGK Y69 5.32787
70 2YJD YJD 5.41667
71 4LSJ LSJ 5.42636
72 1M2Z BOG 5.44747
73 1M2Z DEX 5.44747
74 5NTP 98E 5.46218
75 6BR8 6OU 5.55556
76 2HJ3 FAD 5.6
77 4G86 BNT 5.6338
78 5K52 OCD 5.66038
79 5DYO FLU 5.66038
80 5IXK 6EW 5.70175
81 6C0B PAM 5.76923
82 2I0G I0G 5.83658
83 5LWY OLB 5.88235
84 2VZZ SCA 5.9633
85 1I0B PEL 6.0241
86 3RMK BML 6.0241
87 2NNQ T4B 6.10687
88 1NQ7 ARL 6.14754
89 3V49 PK0 6.39098
90 4IGH FMN 6.45161
91 4IGH 1EA 6.45161
92 4IGH ORO 6.45161
93 5B25 4QJ 6.50888
94 2AX9 BHM 6.64062
95 5OLZ T4E 6.91244
96 6BMS POV 7.03812
97 2Z7I 742 7.05882
98 4DJA FAD 7.15789
99 4DJA DLZ 7.15789
100 4HBM 0Y7 7.5
101 6GBV FMN 7.53425
102 5K53 STE 7.63359
103 3GWT 066 7.64873
104 3KO0 TFP 7.92079
105 2HZL PYR 7.94521
106 4OIV XX9 7.9646
107 4WO4 JLS 8
108 6GH1 ARG LEU PRO ALA LYS ALA PRO LEU LEU 8
109 5WL1 D3D 8.08081
110 5U98 1KX 8.08081
111 5XDT ZI7 8.11688
112 4CVZ TYR GLU LEU ASP GLU LYS PHE ASP ARG LEU 8.16327
113 3WR7 COA 8.23529
114 5OCA 9QZ 8.29493
115 4WT2 3UD 8.57143
116 4EWH T77 8.72727
117 4X6F 3XU 8.8968
118 3RV5 DXC 8.98876
119 2QZT PLM 9.00901
120 1E8G FCR 9.05263
121 1E8G FAD 9.05263
122 2BCG GER 9.2233
123 4V1F BQ1 9.30233
124 3KJQ B94 9.47368
125 1NF8 BOG 9.66184
126 2ALG DAO 9.78261
127 3DTU DXC 10.3158
128 5G5W R8C 10.3571
129 1NHZ 486 10.3571
130 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 10.4603
131 1HBK MYR 11.236
132 4P6W MOF 11.5079
133 3KPE TM3 11.7647
134 3HR1 PF9 11.8421
135 4MNS 2AX 12.5786
136 4ELG 52I 12.6506
137 4ELG 52J 12.6506
138 3GD8 GOL 13.0045
139 3GZ9 D32 14.1264
140 2QZO KN1 15.1163
141 4MGA 27L 15.2941
142 3L9R L9R 15.3061
143 3L9R L9Q 15.3061
144 3UU7 2OH 15.5378
145 2QE4 JJ3 15.7258
146 1FM9 9CR 16
147 1NRL SRL 16
148 1T0S BML 16.2791
149 4DE3 DN8 17.1103
150 3G08 FEE 19.1919
151 1LEK GLU GLN TYR LYS PHE TYR SER VAL 19.1919
152 3RUG DB6 19.1919
153 1FO0 ILE ASN PHE ASP PHE ASN THR ILE 19.1919
154 4C2V YJA 20.4545
155 5EYK 5U5 22.0339
156 4OGQ 7PH 23.75
157 4OGQ UMQ 23.75
158 2Z6D FMN 24.6154
Pocket No.: 6; Query (leader) PDB : 3B99; Ligand: U51; Similar sites found with APoc: 51
This union binding pocket(no: 6) in the query (biounit: 3b99.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 4QCK ASD 1.5544
2 4M26 AKG 1.64835
3 1TV5 FMN 1.80587
4 5YBN AKG 1.91083
5 5HA0 LTD 1.92308
6 1ZHX HC3 2.05479
7 5A5W GUO 2.37154
8 6F5U CQN 2.42424
9 1RM0 NAI 2.73684
10 1O7Q UDP 2.76817
11 1O7Q GAL NAG 2.76817
12 1HG4 LPP 2.86738
13 3FRK TQP 2.94906
14 1FP2 HMO 3.40909
15 1Y0G 8PP 3.66492
16 4QM9 CYS 4.04624
17 4IGQ OGA 4.16667
18 1Y9Q MED 4.16667
19 3DR4 G4M 4.34783
20 2YNE NHW 4.42708
21 2YNE YNE 4.42708
22 4N14 WR7 4.4586
23 4OCV ANP 4.48549
24 2HGS ADP 5.48523
25 3N0Y APC 5.58659
26 5ANU 58T 5.6962
27 4RSE PLM 6.31579
28 5UL5 8D7 6.31579
29 5UL5 PLM 6.31579
30 5ZMY TAR 6.6879
31 1SR9 KIV 6.94737
32 5JCA FAD 7.04225
33 5UR6 8KM 7.18232
34 2YJ0 420 7.24638
35 2TPS TPS 7.48899
36 5TBM 79A 7.69231
37 5KBE IPH 7.86026
38 5FQK 6NT 8.17844
39 5XJD 87L 8.18182
40 4H6B 10Y 8.20513
41 6D61 4AA 8.71795
42 6CAY ERG 8.87574
43 4B1L FRU 9.09091
44 6F5W KG1 10.5691
45 3HST MLR 10.6383
46 5FLJ QUE 10.7527
47 3U7S 017 11.1111
48 4YHQ G10 12.1212
49 3OJI PYV 13.7566
50 4MA6 28E 24.8408
51 3G5N PB2 42.2269
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