-->
Receptor
PDB id Resolution Class Description Source Keywords
1U4J 2.18 Å EC: 3.1.1.4 CRYSTAL STRUCTURE OF A CARBOHYDRATE INDUCED DIMER OF GROUP I PHOSPHOLIPASE A2 FROM BUNGARUS CAERULEUS AT 2.1 A RESOLUTIO BUNGARUS CAERULEUS PHOSPHOLIPASE A2 HOMODIMER BUNGARUS CAERULEUS MANNOSE HY
Ref.: CRYSTAL STRUCTURE OF A CARBOHYDRATE INDUCED HOMODIM PHOSPHOLIPASE A(2) FROM BUNGARUS CAERULEUS AT 2.1A RESOLUTION J.STRUCT.BIOL. V. 149 264 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACY A:1005;
A:1006;
B:1007;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
60.052 C2 H4 O2 CC(=O...
CL A:1004;
B:1003;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
MAN B:1008;
B:1009;
Valid;
Valid;
none;
none;
submit data
180.156 C6 H12 O6 C([C@...
NA A:1002;
B:1001;
Part of Protein;
Part of Protein;
none;
none;
submit data
22.99 Na [Na+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1U4J 2.18 Å EC: 3.1.1.4 CRYSTAL STRUCTURE OF A CARBOHYDRATE INDUCED DIMER OF GROUP I PHOSPHOLIPASE A2 FROM BUNGARUS CAERULEUS AT 2.1 A RESOLUTIO BUNGARUS CAERULEUS PHOSPHOLIPASE A2 HOMODIMER BUNGARUS CAERULEUS MANNOSE HY
Ref.: CRYSTAL STRUCTURE OF A CARBOHYDRATE INDUCED HOMODIM PHOSPHOLIPASE A(2) FROM BUNGARUS CAERULEUS AT 2.1A RESOLUTION J.STRUCT.BIOL. V. 149 264 2005
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 1U4J - MAN C6 H12 O6 C([C@@H]1[....
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 12 families.
1 1U4J - MAN C6 H12 O6 C([C@@H]1[....
2 2B04 - CHO C26 H43 N O5 C[C@H](CCC....
3 2B00 - GCH C26 H43 N O6 C[C@H](CCC....
4 5P2P - DHG C20 H42 N O6 P CCCCCCCCCC....
5 3O4M - CAQ C6 H6 O2 c1ccc(c(c1....
6 2B03 - TUD C26 H45 N O6 S C[C@H](CCC....
7 1L8S - LPE C26 H57 N O6 P CCCCCCCCCC....
8 1FXF - MJI C22 H44 F3 O6 P CCCCCCCCCC....
9 1FX9 - MJI C22 H44 F3 O6 P CCCCCCCCCC....
10 3QLM Ki = 15.8 uM PLM C16 H32 O2 CCCCCCCCCC....
11 1POB - GEL C20 H45 N O8 P2 CCCCCCCCOC....
12 1TD7 Kd = 43 uM NFL C13 H9 F3 N2 O2 c1cc(cc(c1....
13 1OXR Kd = 0.00000145 M AIN C9 H8 O4 CC(=O)Oc1c....
14 2WQ5 Kd = 180 uM MIY C23 H27 N3 O7 CN(C)c1ccc....
15 1MF4 Ki = 10.2 nM VAL ALA PHE ARG SER n/a n/a
50% Homology Family (84)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 1U4J - MAN C6 H12 O6 C([C@@H]1[....
2 4YU7 - DHC C9 H8 O4 c1cc(c(cc1....
3 3MLM - MYR C14 H28 O2 CCCCCCCCCC....
4 3CXI - VIT C29 H50 O2 Cc1c(c2c(c....
5 1XXS - STE C18 H36 O2 CCCCCCCCCC....
6 3CYL - VIT C29 H50 O2 Cc1c(c2c(c....
7 6B81 - OCA C8 H16 O2 CCCCCCCC(=....
8 6DIK - GKP C22 H18 O12 c1c(cc(c(c....
9 6B80 - MYR C14 H28 O2 CCCCCCCCCC....
10 5VFJ Kd = 20 uM DHC C9 H8 O4 c1cc(c(cc1....
11 6B83 - 6NA C6 H12 O2 CCCCCC(=O)....
12 4YV5 Kd = 6.2 uM SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
13 4YZ7 - 9AR C17 H11 N O8 COc1c(ccc2....
14 3QNL - ROA C18 H16 O8 c1cc(c(cc1....
15 1Y4L - SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
16 1FDK - GLE C16 H32 F3 O6 P CCCCCCCCCC....
17 1MKV - GEL C20 H45 N O8 P2 CCCCCCCCOC....
18 2B96 - ANN C8 H8 O3 COc1ccc(cc....
19 5OW8 ic50 = 6.9 uM AYN C16 H11 F3 N2 O c1ccc2c(c1....
20 4UY1 ic50 = 20 uM TJM C10 H11 N3 O S Cc1cc(c(s1....
21 5OWC ic50 = 0.026 uM AYZ C19 H15 F3 N2 O4 c1cc(cc(c1....
22 5G3M ic50 = 24 uM 9JH C14 H13 N O c1ccc(cc1)....
23 2AZY - CHD C24 H40 O5 C[C@H](CCC....
24 1HN4 Kd = 0.15 mM MJI C22 H44 F3 O6 P CCCCCCCCCC....
25 2B01 - TUD C26 H45 N O6 S C[C@H](CCC....
26 1Y6O - MJI C22 H44 F3 O6 P CCCCCCCCCC....
27 2AZZ - TCH C26 H45 N O7 S C[C@H](CCC....
28 2B04 - CHO C26 H43 N O5 C[C@H](CCC....
29 2B00 - GCH C26 H43 N O6 C[C@H](CCC....
30 5P2P - DHG C20 H42 N O6 P CCCCCCCCCC....
31 3O4M - CAQ C6 H6 O2 c1ccc(c(c1....
32 2B03 - TUD C26 H45 N O6 S C[C@H](CCC....
33 1L8S - LPE C26 H57 N O6 P CCCCCCCCCC....
34 1FXF - MJI C22 H44 F3 O6 P CCCCCCCCCC....
35 1FX9 - MJI C22 H44 F3 O6 P CCCCCCCCCC....
36 3QLM Ki = 15.8 uM PLM C16 H32 O2 CCCCCCCCCC....
37 1POE - GEL C20 H45 N O8 P2 CCCCCCCCOC....
38 1DB4 - 8IN C21 H25 N2 O5 P Cc1c(c2cc(....
39 1KQU - BR4 C25 H33 N O3 c1ccc(cc1)....
40 5G3N ic50 = 0.012 uM X28 C23 H21 N O3 c1ccc(cc1)....
41 1KVO ic50 = 0.013 uM OAP C31 H37 N O3 S c1ccc(cc1)....
42 1J1A ic50 = 0.029 uM BHP C31 H37 N O4 c1ccc(cc1)....
43 6CE2 Kd = 0.5 uM SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
44 2QVD Kd = 0.00000145 M BER C20 H18 N O4 COc1ccc2cc....
45 1ZWP - NIM C13 H12 N2 O5 S CS(=O)(=O)....
46 1OXL - IDA C15 H18 N2 O3 CCCc1cc2cc....
47 1TG4 - PHE LEU ALA TYR LYS n/a n/a
48 1SKG - VAL ALA PHE ARG SER n/a n/a
49 1JQ9 Kd = 3.57 nM PHE LEU SER TYR LYS n/a n/a
50 2ARM Ki = 7.4 nM OIN C17 H23 N O3 CN1[C@H]2C....
51 1FV0 Kd = 1.18 uM 9AR C17 H11 N O8 COc1c(ccc2....
52 1Q7A Kd = 0.064 uM OPB C19 H20 N2 O3 CCCC[C@H]1....
53 1TG1 - PHQ LEU VAL ARG TYR n/a n/a
54 1ZYX - LCF C23 H22 Cl N O2 CC1(Cc2c(c....
55 1TJK - PHE LEU SER THR LYS n/a n/a
56 1KPM Ki = 1.59 uM VIT C29 H50 O2 Cc1c(c2c(c....
57 1TP2 - TDA C13 H26 O2 CCCCCCCCCC....
58 1TDV - TYR TRP ALA ALA ALA ALA n/a n/a
59 1TJ9 - VAL ALA ARG SER n/a n/a
60 1JQ8 Ki = 1.01 uM LEU ALA ILE TYR SER n/a n/a
61 1SQZ - PHQ ILE ALA ARG SER n/a n/a
62 1TGM - AIN C9 H8 O4 CC(=O)Oc1c....
63 1ZR8 - AJM C18 H22 N2 O2 C[N@]1c2cc....
64 1TH6 - OIN C17 H23 N O3 CN1[C@H]2C....
65 1Y38 - G3P C3 H9 O6 P C([C@H](CO....
66 3H1X Kd = 0.00000145 M IMN C19 H16 Cl N O4 Cc1c(c2cc(....
67 1SXK - BHA C7 H7 N O3 c1cc(c(cc1....
68 1TK4 - ALA ILE ARG SER n/a n/a
69 1SV3 - ANN C8 H8 O3 COc1ccc(cc....
70 5WZW ic50 = 1.23 uM U8D C22 H27 N2 O5 P CCc1c(c2cc....
71 5WZU ic50 = 0.1 uM 7W3 C21 H17 F3 N2 O5 Cc1c(c2c(n....
72 5WZT ic50 = 0.22 uM 7W6 C20 H17 Br N2 O5 Cc1c(c2c(n....
73 5WZS ic50 = 0.28 uM 7W9 C24 H20 N2 O5 Cc1c(c2c(n....
74 5Y5E - 7W3 C21 H17 F3 N2 O5 Cc1c(c2c(n....
75 5WZV ic50 = 0.21 uM 7W0 C26 H22 N2 O5 Cc1c(c2c(n....
76 6G5J ic50 = 15 nM EM8 C20 H17 F3 N2 O4 C[C@H](CC(....
77 2QHD - DAO C12 H24 O2 CCCCCCCCCC....
78 3BJW - SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
79 1S8G - DAO C12 H24 O2 CCCCCCCCCC....
80 1POB - GEL C20 H45 N O8 P2 CCCCCCCCOC....
81 1TD7 Kd = 43 uM NFL C13 H9 F3 N2 O2 c1cc(cc(c1....
82 1OXR Kd = 0.00000145 M AIN C9 H8 O4 CC(=O)Oc1c....
83 2WQ5 Kd = 180 uM MIY C23 H27 N3 O7 CN(C)c1ccc....
84 1MF4 Ki = 10.2 nM VAL ALA PHE ARG SER n/a n/a
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: MAN; Similar ligands found: 142
No: Ligand ECFP6 Tc MDL keys Tc
1 WOO 1 1
2 GLC 1 1
3 BGC 1 1
4 ALL 1 1
5 BMA 1 1
6 GXL 1 1
7 GIV 1 1
8 GAL 1 1
9 MAN 1 1
10 GLA 1 1
11 Z6J 0.653846 0.866667
12 32O 0.653846 0.866667
13 RIB 0.653846 0.866667
14 FUB 0.653846 0.866667
15 AHR 0.653846 0.866667
16 MLB 0.511628 0.848485
17 GLC GLC 0.511628 0.848485
18 BGC GLC 0.511628 0.848485
19 BGC GLA 0.511628 0.848485
20 GLA BMA 0.511628 0.848485
21 MAN BMA 0.511628 0.848485
22 BMA GLA 0.511628 0.848485
23 GLA BGC 0.511628 0.848485
24 MAN MAN 0.511628 0.848485
25 GLA GLC 0.511628 0.848485
26 BMA MAN 0.511628 0.848485
27 GAL GLC 0.511628 0.848485
28 GAL GAL 0.511628 0.848485
29 LAK 0.511628 0.848485
30 GLC BGC 0.511628 0.848485
31 YDR 0.5 0.8
32 GLC GLC GLC GLC BGC 0.488889 0.848485
33 GLC GLC GLC 0.488889 0.848485
34 MAN MAN MAN 0.488889 0.848485
35 BMA MAN MAN 0.488889 0.848485
36 GLC GLC GLC GLC GLC BGC 0.488889 0.848485
37 EMZ 0.472222 0.794118
38 BG6 0.461538 0.675
39 BGP 0.461538 0.675
40 G6P 0.461538 0.675
41 M6P 0.461538 0.675
42 M6D 0.461538 0.675
43 A6P 0.461538 0.675
44 GAF 0.457143 0.875
45 SHG 0.457143 0.875
46 2FG 0.457143 0.875
47 G2F 0.457143 0.875
48 2H5 0.457143 0.875
49 GCS 0.457143 0.777778
50 1GN 0.457143 0.777778
51 X6X 0.457143 0.777778
52 PA1 0.457143 0.777778
53 95Z 0.457143 0.777778
54 G3F 0.457143 0.875
55 NGR 0.454545 0.848485
56 MAL 0.454545 0.848485
57 MAN GLC 0.454545 0.848485
58 GAL BGC 0.454545 0.848485
59 GLA GLA 0.454545 0.848485
60 BGC BMA 0.454545 0.848485
61 M3M 0.454545 0.848485
62 GLA GAL 0.454545 0.848485
63 MAB 0.454545 0.848485
64 GLC GAL 0.454545 0.848485
65 B2G 0.454545 0.848485
66 LBT 0.454545 0.848485
67 BMA GAL 0.454545 0.848485
68 LAT 0.454545 0.848485
69 BGC GAL 0.454545 0.848485
70 CBI 0.454545 0.848485
71 CBK 0.454545 0.848485
72 N9S 0.454545 0.848485
73 LB2 0.454545 0.848485
74 3MG 0.444444 0.875
75 TCB 0.444444 0.8
76 GLC SGC 0.444444 0.8
77 YIO 0.441176 0.870968
78 2GS 0.432432 0.875
79 2M4 0.431818 0.848485
80 AHR AHR 0.428571 0.764706
81 GLF 0.428571 0.84375
82 FUB AHR 0.428571 0.764706
83 MAN BMA BMA 0.416667 0.848485
84 BMA MAN BMA 0.416667 0.848485
85 CTR 0.416667 0.848485
86 BGC BGC BGC BGC BGC BGC BGC BGC BGC 0.416667 0.848485
87 GLA GAL BGC 0.416667 0.848485
88 CE5 0.416667 0.848485
89 MLR 0.416667 0.848485
90 CE6 0.416667 0.848485
91 MT7 0.416667 0.848485
92 BMA BMA BMA 0.416667 0.848485
93 GLC BGC BGC BGC BGC 0.416667 0.848485
94 MAN MAN BMA BMA BMA BMA 0.416667 0.848485
95 BGC BGC BGC BGC BGC 0.416667 0.848485
96 BGC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
97 BGC GLC GLC 0.416667 0.848485
98 BMA BMA BMA BMA BMA 0.416667 0.848485
99 MAN BMA BMA BMA BMA 0.416667 0.848485
100 GLC GLC GLC GLC GLC GLC GLC GLC GLC 0.416667 0.848485
101 GLC BGC BGC BGC BGC BGC 0.416667 0.848485
102 MAN BMA BMA BMA BMA BMA 0.416667 0.848485
103 BGC BGC BGC BGC BGC BGC 0.416667 0.848485
104 BGC GLC GLC GLC 0.416667 0.848485
105 BGC BGC BGC GLC 0.416667 0.848485
106 CTT 0.416667 0.848485
107 GLA GAL GLC 0.416667 0.848485
108 MTT 0.416667 0.848485
109 GLC BGC BGC BGC 0.416667 0.848485
110 GLC GLC BGC 0.416667 0.848485
111 CEY 0.416667 0.848485
112 B4G 0.416667 0.848485
113 CE8 0.416667 0.848485
114 BMA BMA BMA BMA BMA BMA 0.416667 0.848485
115 GAL FUC 0.416667 0.848485
116 DXI 0.416667 0.848485
117 GLC BGC GLC 0.416667 0.848485
118 CT3 0.416667 0.848485
119 GAL GAL GAL 0.416667 0.848485
120 GLC GLC GLC GLC GLC 0.416667 0.848485
121 BGC BGC BGC BGC 0.416667 0.848485
122 BGC BGC BGC 0.416667 0.848485
123 BGC BGC GLC 0.416667 0.848485
124 CEX 0.416667 0.848485
125 GLC GAL GAL 0.416667 0.848485
126 BGC GLC GLC GLC GLC 0.416667 0.848485
127 GLC BGC BGC 0.416667 0.848485
128 GS1 GLC GS1 0.408163 0.8
129 SGC SGC BGC 0.408163 0.8
130 BGC BGC BGC GLC BGC BGC 0.408163 0.848485
131 GLC BGC BGC BGC BGC BGC BGC 0.408163 0.848485
132 1LL 0.405405 0.771429
133 TDG 0.405405 0.771429
134 TRE 0.405405 0.848485
135 NDG 0.404762 0.7
136 NGA 0.404762 0.7
137 NAG 0.404762 0.7
138 HSQ 0.404762 0.7
139 A2G 0.404762 0.7
140 BM3 0.404762 0.7
141 FUB AHR AHR 0.4 0.764706
142 AHR AHR AHR AHR AHR AHR 0.4 0.764706
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1U4J; Ligand: MAN; Similar sites found with APoc: 49
This union binding pocket(no: 1) in the query (biounit: 1u4j.bio1) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 1PFY MSP None
2 4WP9 ZDA 1.69492
3 2E5V FAD 2.54237
4 4NBI D3Y 3.38983
5 1F0X FAD 3.38983
6 3MAG SAH 4.23729
7 4N8I COA 4.23729
8 3MCT SAH 4.23729
9 1F8G NAD 4.23729
10 1L3I SAH 4.23729
11 4ZUL UN1 4.23729
12 6GAS FAD 5.08475
13 3LZW FAD 5.08475
14 3LZW NAP 5.08475
15 5EIN NAP 5.08475
16 6CI9 NAP 5.08475
17 4GNI ATP 5.08475
18 1NW4 IMH 5.08475
19 2OKL BB2 5.08475
20 5T2U NAP 5.08475
21 3OA2 NAD 5.9322
22 5KY3 GFB 5.9322
23 2VK4 TPP 5.9322
24 3T7S SAM 6.77966
25 3JWH SAH 6.77966
26 4JJF FE9 7.62712
27 4EU7 CIT 7.62712
28 4EU7 COA 7.62712
29 4USI ATP 7.62712
30 2WME NAP 7.62712
31 1VE3 SAM 7.62712
32 1E6E FAD 8.47458
33 1RJ9 GCP 8.47458
34 3DJF BC3 9.32203
35 3WYF GTP 9.32203
36 3VOI RCB 11.0169
37 2ZFZ ARG 11.3924
38 1FIQ MTE 11.8644
39 2O07 SPD 11.8644
40 2O07 MTA 11.8644
41 3QDJ ALA ALA GLY ILE GLY ILE LEU THR VAL 12.7119
42 5W7B PA1 PO4 FTT FTT GCS FTT PO4 KDO MYR 13.4752
43 5XSJ XYP 14.4068
44 4RKX 3S9 16.9492
45 4PVV HO4 19.4915
46 2CH5 NDG 19.4915
47 2CH5 NAG 19.4915
48 3WQT ANP 23.7288
49 3EB9 FLC 36.4407
Pocket No.: 2; Query (leader) PDB : 1U4J; Ligand: MAN; Similar sites found with APoc: 19
This union binding pocket(no: 2) in the query (biounit: 1u4j.bio1) has 7 residues
No: Leader PDB Ligand Sequence Similarity
1 5TWO 7MV None
2 3A6T 8OG None
3 4DOO DAO 2.54237
4 1BUC CAA 2.54237
5 2UUU FAD 2.54237
6 3GGF GVD 3.38983
7 2H7C COA 4.23729
8 3FP0 FP0 5.08475
9 5N58 93W 5.08475
10 5XVG 8FX 5.9322
11 1Q8A HCS 5.9322
12 3RUV ANP 5.9322
13 5EF7 5OJ 6.77966
14 6G33 5ID 7.62712
15 3KLL MAL 8.47458
16 3BOF HCS 8.47458
17 1W9W BGC BGC BGC GLC BGC BGC 9.32203
18 5LJW ANP 19.4915
19 3G5D 1N1 24.5763
Pocket No.: 3; Query (leader) PDB : 1U4J; Ligand: MAN; Similar sites found with APoc: 18
This union binding pocket(no: 3) in the query (biounit: 1u4j.bio2) has 5 residues
No: Leader PDB Ligand Sequence Similarity
1 2WPF WPF 2.54237
2 2WPF FAD 2.54237
3 1SQF SAM 3.38983
4 4IDT T28 4.23729
5 1FEC FAD 4.23729
6 1VYP TNF 5.08475
7 1VYP FMN 5.08475
8 4WOE ADP 5.08475
9 1BZL GCG 5.08475
10 1BZL FAD 5.08475
11 5GMH RX8 5.08475
12 4GJ3 0XP 9.32203
13 4NW6 2NS 10.1695
14 3HQP FDP 10.1695
15 1U5R ATP 10.1695
16 3GPO APR 11.0169
17 3BZ3 YAM 11.8644
18 2HYV UAP SGN IDS SGN IDS 12.7119
Pocket No.: 4; Query (leader) PDB : 1U4J; Ligand: MAN; 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: 1u4j.bio2) has 3 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback