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Receptor
PDB id Resolution Class Description Source Keywords
3RDE 1.89 Å EC: 1.13.11.31 CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF PORCINE LEUKOCY LIPOXYGENASE SUS SCROFA LIPOXYGENASE C-TERMINAL DOMAIN PROTEIN-INHIBITOR COMPLEX OXAPENTADECA-4-YNE)PHENYLPROPANOIC ACID LIPOXYGENASE CATALDOMAIN DIOXYGENASE FE LEUKOCYTE OXIDOREDUCTASE-OXIDOREDINHIBITOR COMPLEX
Ref.: CRYSTAL STRUCTURE OF 12-LIPOXYGENASE CATALYTIC-DOMAIN-INHIBITOR COMPLEX IDENTIFIES A SUBSTRATE-BINDING CHANNEL FOR CATALYSIS. STRUCTURE V. 20 1490 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FE2 A:1;
B:2;
C:3;
D:4;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
submit data
55.845 Fe [Fe+2...
K A:2;
D:1;
Part of Protein;
Part of Protein;
none;
none;
submit data
39.098 K [K+]
OYP A:664;
B:664;
C:664;
D:664;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
358.514 C23 H34 O3 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3RDE 1.89 Å EC: 1.13.11.31 CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF PORCINE LEUKOCY LIPOXYGENASE SUS SCROFA LIPOXYGENASE C-TERMINAL DOMAIN PROTEIN-INHIBITOR COMPLEX OXAPENTADECA-4-YNE)PHENYLPROPANOIC ACID LIPOXYGENASE CATALDOMAIN DIOXYGENASE FE LEUKOCYTE OXIDOREDUCTASE-OXIDOREDINHIBITOR COMPLEX
Ref.: CRYSTAL STRUCTURE OF 12-LIPOXYGENASE CATALYTIC-DOMAIN-INHIBITOR COMPLEX IDENTIFIES A SUBSTRATE-BINDING CHANNEL FOR CATALYSIS. STRUCTURE V. 20 1490 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3RDE - OYP C23 H34 O3 CCCCCCCCCC....
70% 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 2P0M - RS7 C17 H20 O2 CCCCCCC#Cc....
2 1LOX Ki = 3 uM RS7 C17 H20 O2 CCCCCCC#Cc....
3 3RDE - OYP C23 H34 O3 CCCCCCCCCC....
50% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3FG4 - ACD C20 H32 O2 CCCCCC=C/C....
2 4QWT - ACD C20 H32 O2 CCCCCC=C/C....
3 2P0M - RS7 C17 H20 O2 CCCCCCC#Cc....
4 1LOX Ki = 3 uM RS7 C17 H20 O2 CCCCCCC#Cc....
5 3RDE - OYP C23 H34 O3 CCCCCCCCCC....
6 3V99 - ACD C20 H32 O2 CCCCCC=C/C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: OYP; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 OYP 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3RDE; Ligand: OYP; Similar sites found with APoc: 177
This union binding pocket(no: 1) in the query (biounit: 3rde.bio2) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 5OKL PAM 1.22164
3 3LE7 ADE 1.53257
4 6B21 C9V 1.72414
5 6BMS PLM 1.75953
6 1TV5 N8E 1.80587
7 3JZB 4HY 1.87266
8 3E85 BSU 1.89873
9 1DNP FAD 1.91083
10 1N46 PFA 1.93798
11 2BP1 FLC 1.94444
12 2VDY HCY 2.14477
13 3GFZ FMN 2.17918
14 1J78 OLA 2.18341
15 2UW1 GVM 2.36686
16 5U97 PIT 2.47148
17 3D9F FAD 2.51142
18 3D9F N6C 2.51142
19 3KAL HGS 2.60521
20 5Z3I ADE 2.64151
21 1RL4 BL5 2.65957
22 2QCX PF1 2.6616
23 5DXE EST 2.68199
24 5WGD EST 2.68199
25 5HYR EST 2.71318
26 4HEE 14R 2.83688
27 2P4Y C03 2.88809
28 1QNF FAD 2.89256
29 5A3Y VAL LYS 2.91971
30 3FUR Z12 2.94118
31 1AJ8 CIT 2.96496
32 5E70 RCD 2.96684
33 3KO0 TFP 2.9703
34 2HJR CIT 3.04878
35 5OSW DIU 3.14136
36 5CSD ACD 3.14465
37 2Q1H AS4 3.2
38 5MBC FMN 3.39943
39 5TXR PLP 3.46232
40 5CX6 CDP 3.4904
41 5AZC PGT 3.4904
42 1M2Z BOG 3.50195
43 3CHT 4NB 3.57143
44 2HHP FLC 3.58491
45 3OCP CMP 3.59712
46 4AVB CMP 3.6036
47 6BR9 PGV 3.62117
48 2O1V ADP 3.66492
49 5A0U CHT 3.66492
50 3KFF ZBT 3.7037
51 3KFF XBT 3.7037
52 4G86 BNT 3.87324
53 4RKK GLC GLC GLC GLC GLC GLC 3.91566
54 4MG8 27J 3.92157
55 4TV1 36M 3.98406
56 2XN5 FUN 4
57 4X8D AVI 4.02685
58 6BMM OLB 4.09556
59 3VVY ET 4.12371
60 4YUS FMN 4.18848
61 3R9V DXC 4.1958
62 1DL2 NAG 4.30528
63 1ONI BEZ 4.34783
64 5XCZ GLC BGC 4.363
65 4I9B 1KA 4.44874
66 1IXE CIT 4.50928
67 3WKX FUB 4.53752
68 5GZK BGC BGC BGC 4.55531
69 5K53 STE 4.58015
70 3KP6 SAL 4.63576
71 2BHW NEX 4.74138
72 6F6E PLM 4.74684
73 5AAV GW5 4.7619
74 6D28 NEC 4.7619
75 3AIH BMA MAN MAN 4.83871
76 3FWN 6PG 4.88656
77 1TO9 HMH 5
78 3TL1 JRO 5.03145
79 5LWY OLB 5.04202
80 4JOB TLA 5.05051
81 5U5G 7VD 5.08475
82 3W54 RNB 5.16717
83 2GN2 C5P 5.26316
84 1VR0 3SL 5.26316
85 6F68 4EU 5.28455
86 4DDY DN6 5.32319
87 4YMU ARG 5.45455
88 4OPC PGT 5.51876
89 3F8C HT1 5.55556
90 1R6N 434 5.6872
91 3WCA FPS 5.75342
92 1NF8 BOG 5.7971
93 2BCG GER 5.82524
94 1K7L 544 5.90278
95 4E70 N7I 5.92783
96 4XNV BUR 6.17577
97 4RC8 STE 6.30631
98 5LX9 OLB 6.33803
99 3SHZ 5CO 6.34006
100 5UC4 83S 6.36364
101 5NM7 GLY 6.39098
102 1YC4 43P 6.43939
103 2VSU V55 6.54545
104 1X8D RNS 6.73077
105 1FUI FOC 6.80628
106 2F7A BEZ 6.89655
107 4RW3 TDA 6.95364
108 4BIX ADP 7.04698
109 4O4Z N2O 7.14286
110 6CB2 OLC 7.16724
111 5N26 CPT 7.69231
112 2VPR TDC 7.72947
113 3RLB VIB 7.8125
114 5ZBL AMP 7.88177
115 4XBA GMP 8
116 5C9J DAO 8.08081
117 5WL1 D3D 8.08081
118 5WL1 CUY 8.08081
119 3HUJ AGH 8.08081
120 3VV1 GAL FUC 8.125
121 6DIO CIT 8.15851
122 4MG7 27H 8.23529
123 2LBD REA 8.2397
124 6BVM EBV 8.38323
125 6BVK EAV 8.38323
126 6BVJ EAS 8.38323
127 6BVL EBY 8.38323
128 6D5V FVY 8.38323
129 6BVI EC4 8.38323
130 1X0P FAD 8.39161
131 3RGA ILD 8.48057
132 3FAL REA 8.64662
133 1HBK MYR 8.98876
134 5LXT GTP 9.09091
135 4F4S EFO 9.21053
136 4IBF 1D5 9.30233
137 2YLD CMO 9.44882
138 5CHR 4NC 9.48905
139 2GBB CIT 9.61539
140 6FQZ 6PG 9.82906
141 5XNA SHV 10.1449
142 3L9R L9R 10.2041
143 5C1M CLR 10.473
144 5C1M OLC 10.473
145 3QUZ QUV 11.1111
146 3G08 FEE 11.1111
147 2IYG FMN 11.2903
148 5DCH 1YO 11.4583
149 1YRX FMN 11.5702
150 2XCM ADP 12.1622
151 1XVB 3BR 12.3529
152 5F5R ANP 12.605
153 5W7B MYR 12.766
154 2WOR 2AN 13
155 5Y02 MXN 13.0841
156 5Y02 HBX 13.0841
157 4K7O EKZ 13.0952
158 6GMN F4E 13.4615
159 5V4R MGT 13.5802
160 3WBG 2AN 13.7255
161 3L1N PLM 13.9175
162 2Q4X HMH 14.0271
163 1NU4 MLA 14.433
164 4OGQ 7PH 14.7059
165 1JGS SAL 15.2174
166 1RV1 IMZ 17.6471
167 1ZEI CRS 18.8679
168 1DTL BEP 21.7391
169 1UO5 PIH 23.5294
170 2Y0I AKG 23.8095
171 2Y69 CHD 24.031
172 5MWE TCE 25.7143
173 5W97 CHD 28.8136
174 5Z84 CHD 28.8136
175 5ZCO CHD 28.8136
176 1JNQ EGT 39.4415
177 3MN5 LAB 39.4737
Pocket No.: 2; Query (leader) PDB : 3RDE; Ligand: OYP; Similar sites found with APoc: 39
This union binding pocket(no: 2) in the query (biounit: 3rde.bio4) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 3HYW DCQ 1.16279
2 3X01 AMP 1.52672
3 1B4N GUA 1.91972
4 3NIP 16D 2.14724
5 1FC4 AKB PLP 2.24439
6 2EVL GAL SPH EIC 2.39234
7 4F06 PHB 2.69542
8 6ARJ BW4 2.86533
9 6ARJ SAH 2.86533
10 3H0A D30 2.94118
11 3G9E RO7 2.95203
12 3Q8G PEE 3.125
13 5TVI MYR 3.26087
14 5LGA 6VH 3.33333
15 1LOP SIN ALA PRO ALA NIT 3.65854
16 4MNS 2AX 3.77358
17 5NTP 98E 4.20168
18 3PEV IHP 4.3771
19 1MID LAP 4.3956
20 1UVC STE 4.3956
21 5LXB 7A9 4.54545
22 2G36 TRP 4.70588
23 6ESN BWE 5.24345
24 2PW0 TRC 5.54156
25 3P9T TCL 5.93607
26 3KDU NKS 6.13718
27 4Y9J UCC 6.45724
28 5UGW GSH 6.85714
29 1LN1 DLP 7.00935
30 4OHU NAD 7.26644
31 4OHU 2TK 7.26644
32 3ZQE DXC 7.54098
33 3AQT RCO 8.57143
34 4WGF HX2 11.2195
35 5X80 SAL 13.125
36 5WZE PRO 13.7168
37 1T0S BML 16.2791
38 1TUV VK3 17.5439
39 1MT1 AG2 21.1538
Pocket No.: 3; Query (leader) PDB : 3RDE; Ligand: OYP; Similar sites found with APoc: 37
This union binding pocket(no: 3) in the query (biounit: 3rde.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 5CLO NS8 None
2 1V6A TRE 2.10843
3 5CAD PCA 2.29592
4 4ZW9 GLC 2.50965
5 4ZW9 BGC 2.50965
6 5T63 ALA ALA ALA ALA 2.99728
7 1EWF PC1 3.50877
8 5B4B LP5 3.62903
9 3SCH TB6 4.0404
10 2XN3 ID8 4.08163
11 4RYV ZEA 4.51613
12 6BR8 PGV 5.15873
13 5UC9 MYR 5.30973
14 4DE3 DN8 5.32319
15 4YJK URA 5.55556
16 4KIB 56D 5.60224
17 4HDK 13X 5.74713
18 4B7P 9UN 6.08696
19 4Y2B EPK 6.42674
20 5YBL AKG 6.6879
21 1ZGA HMK 6.72269
22 5EY0 GTP 6.93431
23 2JBM SRT 7.35786
24 3H4L ANP 7.90191
25 6D5L FW7 8.38323
26 6D5M FW4 8.38323
27 6D59 FVJ 8.38323
28 1HBK COA 8.98876
29 5X3R 7Y3 9.26829
30 2IOR ADP 9.3617
31 3GXO MQA 10.0271
32 5EEH P9P 10.1064
33 1XVB BHL 12.3529
34 4CYD CMP 14.6667
35 4MA7 P2Z 16.4319
36 4EXO PYR 17.1233
37 1UO4 PIH 23.5294
Pocket No.: 4; Query (leader) PDB : 3RDE; Ligand: OYP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3rde.bio5) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3RDE; Ligand: OYP; Similar sites found with APoc: 10
This union binding pocket(no: 5) in the query (biounit: 3rde.bio5) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 4MRP GSH 1.57068
2 3V1S 0LH 1.7452
3 2JIG PD2 4.46429
4 2CB8 MYA 4.5977
5 6BR8 6OU 5.15873
6 4URG C2E 7.78443
7 2HFN FMN 8.49673
8 4EKQ NPO 9.09091
9 5EDE 5M6 10.7937
10 3U1T MLI 15.2104
Pocket No.: 6; Query (leader) PDB : 3RDE; Ligand: OYP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3rde.bio5) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3RDE; Ligand: OYP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 3rde.bio5) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3RDE; Ligand: OYP; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 3rde.bio3) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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