Receptor
PDB id Resolution Class Description Source Keywords
2A1L 2.18 Å NON-ENZYME: OTHER RAT PITP-BETA COMPLEXED TO PHOSPHATIDYLCHOLINE RATTUS NORVEGICUS LIPID BINDING PROTEIN
Ref.: STRUCTURE OF PITPBETA IN COMPLEX WITH PHOSPHATIDYLCHOLINE: COMPARISON OF STRUCTURE AND LIPID TRANSFER TO OTHER PITP ISOFORMS. BIOCHEMISTRY V. 44 14760 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PCW A:501;
Valid;
none;
submit data
787.121 C44 H85 N O8 P CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2A1L 2.18 Å NON-ENZYME: OTHER RAT PITP-BETA COMPLEXED TO PHOSPHATIDYLCHOLINE RATTUS NORVEGICUS LIPID BINDING PROTEIN
Ref.: STRUCTURE OF PITPBETA IN COMPLEX WITH PHOSPHATIDYLCHOLINE: COMPARISON OF STRUCTURE AND LIPID TRANSFER TO OTHER PITP ISOFORMS. BIOCHEMISTRY V. 44 14760 2005
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 2A1L - PCW C44 H85 N O8 P CCCCCCCCC=....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 1T27 - PCW C44 H85 N O8 P CCCCCCCCC=....
2 2A1L - PCW C44 H85 N O8 P CCCCCCCCC=....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 1T27 - PCW C44 H85 N O8 P CCCCCCCCC=....
2 2A1L - PCW C44 H85 N O8 P CCCCCCCCC=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PCW; Similar ligands found: 81
No: Ligand ECFP6 Tc MDL keys Tc
1 PCW 1 1
2 PSC 0.884615 1
3 LIO 0.871429 0.981481
4 HGX 0.871429 0.981481
5 PC7 0.871429 0.981481
6 PLD 0.871429 0.981481
7 HGP 0.871429 0.981481
8 6PL 0.871429 0.981481
9 LOP 0.826667 0.79661
10 L9Q 0.826667 0.79661
11 XP5 0.816901 0.981481
12 ZPE 0.782051 0.79661
13 L9R 0.7625 0.925926
14 PCK 0.753086 0.929825
15 PGW 0.746835 0.706897
16 PGV 0.7375 0.706897
17 DR9 0.7375 0.706897
18 P6L 0.728395 0.706897
19 GP7 0.72619 0.79661
20 42H 0.721519 0.964286
21 OZ2 0.719512 0.706897
22 PEV 0.706667 0.779661
23 PEH 0.706667 0.779661
24 PTY 0.706667 0.779661
25 PEF 0.706667 0.779661
26 8PE 0.706667 0.779661
27 9PE 0.697368 0.779661
28 PEK 0.682353 0.79661
29 PEE 0.675325 0.79661
30 B7N 0.670588 0.66129
31 DLP 0.659091 0.925926
32 PCF 0.65 0.907407
33 MC3 0.65 0.907407
34 PC1 0.65 0.907407
35 CD4 0.649351 0.714286
36 EPH 0.634409 0.79661
37 PGT 0.632911 0.689655
38 LHG 0.632911 0.689655
39 PIE 0.625 0.645161
40 P5S 0.617284 0.733333
41 LP3 0.607595 0.946429
42 LAP 0.607595 0.946429
43 LPC 0.607595 0.946429
44 P3A 0.606742 0.706897
45 3PH 0.6 0.714286
46 6PH 0.6 0.714286
47 LPP 0.6 0.714286
48 7PH 0.6 0.714286
49 7P9 0.592105 0.714286
50 PX2 0.592105 0.759259
51 CN3 0.588235 0.714286
52 OPC 0.571429 0.981818
53 CN6 0.564706 0.714286
54 PII 0.564706 0.645161
55 PIZ 0.561798 0.645161
56 PGK 0.555556 0.655738
57 PD7 0.552632 0.714286
58 T7X 0.552083 0.66129
59 PIF 0.551724 0.634921
60 IP9 0.550562 0.645161
61 3PE 0.547619 0.741379
62 44G 0.54321 0.689655
63 CDL 0.542169 0.709091
64 DGG 0.537634 0.655738
65 3XU 0.537634 0.825397
66 M7U 0.535714 0.714286
67 PIO 0.533333 0.634921
68 52N 0.533333 0.634921
69 PSF 0.53012 0.733333
70 S12 0.516854 0.733333
71 NKP 0.512195 0.701754
72 PDK 0.509804 0.765625
73 44E 0.506494 0.714286
74 SPU 0.5 0.819672
75 PC5 0.5 0.810345
76 8ND 0.5 0.603448
77 AGA 0.488636 0.689655
78 3PC 0.477273 0.888889
79 LPE 0.418605 0.892857
80 CN5 0.406593 0.732143
81 NKN 0.402439 0.684211
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2A1L; Ligand: PCW; Similar sites found: 198
This union binding pocket(no: 1) in the query (biounit: 2a1l.bio1) has 43 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4F4S EFO 0.01127 0.44613 None
2 3G4Q MCH 0.03842 0.40566 None
3 2WH8 II2 0.004377 0.46361 1.48148
4 1GP6 DH2 0.001474 0.44288 1.48148
5 1I0B PEL 0.02211 0.42649 1.48148
6 2AOU CQA 0.03769 0.40951 1.48148
7 3OJI PYV 0.01851 0.406 1.5873
8 4BQY FNT 0.02405 0.40069 1.5873
9 5UNJ RJW 0.01713 0.41682 1.63265
10 1XZ3 ICF 0.0344 0.42808 1.72414
11 1AUA BOG 0.02338 0.42859 1.85185
12 2WKQ FMN 0.02036 0.40694 1.85185
13 5ISY NAD 0.03471 0.40795 1.9305
14 3WBG 2AN 0.02247 0.41099 1.96078
15 2ZHL NAG GAL GAL NAG 0.001593 0.47675 2.02703
16 2YJD YJD 0.003248 0.45233 2.08333
17 4J26 EST 0.01458 0.42744 2.08333
18 1C1L GAL BGC 0.03871 0.4108 2.18978
19 1Z03 OCH 0.002891 0.47866 2.22222
20 3B00 16A 0.01 0.43995 2.22222
21 1SDW IYT 0.02962 0.41153 2.22222
22 4L4J NAG NAG BMA MAN NAG 0.004405 0.46232 2.26244
23 4BPZ GLC BGC BGC 0.01664 0.43241 2.34375
24 5JSP DQY 0.02034 0.43426 2.48756
25 4QCK ASD 0.0003976 0.50216 2.59259
26 3HYW DCQ 0.01155 0.45107 2.59259
27 2WA4 069 0.01026 0.43529 2.59259
28 3W54 RNB 0.00824 0.42892 2.59259
29 2OVW CBI 0.02404 0.42792 2.59259
30 1EC9 XYH 0.01903 0.41137 2.59259
31 2P1E LAC 0.0495 0.40905 2.59259
32 4ZS4 ATP 0.01846 0.40896 2.59259
33 2GC0 PAN 0.01664 0.41419 2.65957
34 3RGA LSB 0.000989 0.47765 2.82686
35 4ZSI GLP 0.00446 0.44557 2.92398
36 4ZSI 4R1 0.008679 0.43137 2.92398
37 2R5V HHH 0.002899 0.46344 2.96296
38 1GXO ADA ADA ADA 0.01675 0.43536 2.96296
39 3G58 988 0.01262 0.43466 2.96296
40 3ZGJ RMN 0.0286 0.42372 2.96296
41 5HSS 64Z 0.04543 0.40871 2.96296
42 3JRX S1A 0.02455 0.406 2.96296
43 3RGZ BLD 0.0332 0.40567 2.96296
44 2RDQ AKG 0.01662 0.40536 2.96296
45 2V5E SCR 0.003239 0.47861 3
46 4H6B 10X 0.02726 0.4134 3.07692
47 4H6B 10Y 0.04519 0.4053 3.07692
48 4DR9 BB2 0.03133 0.40695 3.125
49 2OKL BB2 0.0186 0.41185 3.24324
50 4WOE ADP 0.001422 0.49886 3.33333
51 5DQ8 FLF 0.00267 0.43489 3.33333
52 1XMY ROL 0.01765 0.43103 3.33333
53 4WVO 3UZ 0.003711 0.42002 3.33333
54 4DS8 A8S 0.01735 0.41995 3.33333
55 1XM4 PIL 0.03613 0.40705 3.33333
56 1H4H XYP XYS XYP 0.008758 0.43118 3.34928
57 3FW3 ETS 0.03497 0.41124 3.38346
58 2OHV NHL 0.04943 0.4067 3.40909
59 5UGW GSH 0.01251 0.45137 3.42857
60 1XX4 BAM 0.04818 0.42409 3.44828
61 4HN1 TYD 0.002982 0.46753 3.48259
62 4OAR 2S0 0.00428 0.43549 3.48837
63 4E2J MOF 0.004124 0.4297 3.6
64 3GN8 DEX 0.003221 0.44119 3.61446
65 5UFS 1TA 0.005096 0.4256 3.62903
66 3WV6 GAL BGC 0.001924 0.47261 3.7037
67 5X7Q GLC GLC GLC GLC 0.003556 0.46694 3.7037
68 5X7Q GLC GLC GLC GLC GLC 0.003605 0.46634 3.7037
69 3WV6 GAL GLC 0.004057 0.44936 3.7037
70 2Q8H TF4 0.01735 0.43034 3.7037
71 5X7Q ACR 0.003893 0.41622 3.7037
72 5KDX GAL TNR 0.04857 0.41486 3.7037
73 4Q0A 4OA 0.01458 0.41382 3.7037
74 4RZB NFQ 0.04089 0.41122 3.7037
75 2GMH UQ5 0.01264 0.408 3.7037
76 3FAL REA 0.00562 0.44457 3.71901
77 5HCN DAO 0.01875 0.4339 3.83142
78 1M2Z DEX 0.004305 0.43537 3.89105
79 1I7M PUT 0.007034 0.45737 4.11985
80 1U0A BGC BGC BGC BGC 0.03103 0.40403 4.20561
81 1EPB REA 0.0005437 0.49038 4.26829
82 4UCC ZKW 0.01858 0.4408 4.29185
83 3G5K BB2 0.03681 0.40339 4.37158
84 3TL1 JRO 0.006846 0.45807 4.40252
85 3VQ2 LP4 LP5 MYR DAO 0.0001689 0.42982 4.44444
86 3KV4 OGA 0.02405 0.42953 4.44444
87 5EGH PC 0.02969 0.41502 4.44444
88 1OJJ GLC GAL 0.04165 0.41077 4.44444
89 1ZDT PEF 0.008964 0.40658 4.44444
90 5LJB RTL 0.02083 0.40361 4.44444
91 3L1N PLM 0.01086 0.44702 4.63918
92 3BPX SAL 0.04849 0.41148 4.72973
93 3SHZ 5CO 0.02192 0.422 4.81482
94 4LQY AMP 0.03242 0.41299 4.81482
95 1V9T SIN ALA PRO ALA NIT 0.04124 0.41485 4.81928
96 4V2O CLQ 0.03388 0.41567 4.87805
97 3KDJ A8S 0.005707 0.43307 4.9505
98 5DXG EST 0.01825 0.42241 4.98084
99 4YVN EBS 0.004632 0.46975 5.18518
100 4Y24 TD2 0.002453 0.47197 5.19481
101 2GKL PD2 0.03191 0.40985 5.28634
102 2AZ5 307 0.02493 0.40568 5.40541
103 1DKF OLA 0.006999 0.43978 5.53191
104 4FFG 0U8 0.005347 0.46548 5.55556
105 4UMJ BFQ 0.01145 0.44107 5.55556
106 1O6U PLM 0.026 0.41106 5.55556
107 4Q86 AMP 0.03396 0.40518 5.55556
108 2IYG FMN 0.03262 0.40936 5.64516
109 1GT4 UNA 0.01484 0.41989 5.66038
110 2B96 ANN 0.0185 0.40324 5.69106
111 5C5T AKG 0.04072 0.41131 5.70175
112 1DZK PRZ 0.01938 0.41416 5.73248
113 5E89 TD2 0.00263 0.45683 5.7554
114 3RE4 TO1 0.03817 0.40921 5.81395
115 4HBM 0Y7 0.0372 0.4001 5.83333
116 2FR3 REA 0.0158 0.41217 5.83942
117 1QD1 FON 0.01071 0.40585 5.92593
118 2QJN KDG 0.03339 0.40555 5.92593
119 1OPB RET 0.005008 0.43575 5.97015
120 4JNJ BTN 0.02875 0.40885 6.08696
121 3B9Z CO2 0.04424 0.4238 6.2963
122 4UDB CV7 0.006047 0.41653 6.2963
123 3G08 FEE 0.001245 0.41162 6.2963
124 4J6C STR 0.0496 0.41034 6.2963
125 1OGZ EQU 0.02779 0.41297 6.4
126 5EW0 3C7 0.008377 0.45324 6.41026
127 2Y2B AH0 0.04472 0.41432 6.41711
128 1QIN GIP 0.006636 0.40003 6.55738
129 5HCV 60R 0.003 0.44262 6.61479
130 5UC9 MYR 0.006366 0.44593 6.63717
131 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.04352 0.41787 6.66667
132 5DG2 GAL GLC 0.01744 0.41671 6.66667
133 4OCT AKG 0.004413 0.45861 6.75676
134 2AGC DAO 0.00187 0.48342 6.79012
135 1OW4 2AN 0.01641 0.42863 6.97674
136 5C3R AKG 0.003246 0.44839 7.03704
137 5C3R HMU 0.003246 0.44839 7.03704
138 1DZT ATY 0.02578 0.42295 7.10383
139 4U0W 16G 0.01033 0.4242 7.31707
140 1ULE GLA GAL NAG 0.001895 0.47248 7.33333
141 4QDF 30Q 0.001395 0.47032 7.40741
142 3N9Q OGA 0.01279 0.44519 7.40741
143 3N9O OGA 0.01331 0.44383 7.40741
144 3PUR 2HG 0.0233 0.43051 7.40741
145 1VA6 ADP 0.001181 0.4266 7.40741
146 2W8Q SIN 0.02771 0.42321 7.40741
147 1VA6 P2S 0.002153 0.4096 7.40741
148 4ZYB 4SQ 0.02532 0.42667 7.46269
149 1QY1 PRZ 0.01602 0.40609 7.47126
150 2B4B B33 0.04657 0.41101 7.60234
151 3RET SAL 0.02396 0.41286 7.92079
152 1N5S ADL 0.004387 0.44592 8.03571
153 3K3K A8S 0.003273 0.44087 8.05687
154 4BG4 ADP 0.02677 0.40417 8.14815
155 1W6P NDG GAL 0.007999 0.45509 8.20895
156 1RV1 IMZ 0.03002 0.41123 8.23529
157 5LXB 7A9 0.007795 0.45246 8.26446
158 4YSX E23 0.03869 0.4164 8.33333
159 2HHP FLC 0.0234 0.46417 8.51852
160 5VEO AMP 0.009418 0.42962 8.51852
161 2C1Q BTN 0.01097 0.42292 8.73016
162 4ZU4 4TG 0.001607 0.46732 8.78378
163 2YOO K2B 0.02633 0.40162 8.88889
164 1SN0 T44 0.006936 0.44402 9.23077
165 2Z6D FMN 0.01759 0.40995 9.23077
166 2GJ5 VD3 0.0006691 0.42571 9.25926
167 4UCF GLA 0.04156 0.40724 9.25926
168 3SDV 911 0.03165 0.40673 9.25926
169 3I51 45C 0.04737 0.4009 9.25926
170 1YP0 PEF 0.007533 0.41803 9.62343
171 4UBS DIF 0.01969 0.43152 9.62963
172 2E56 MYR 0.000179 0.46434 9.72222
173 4LA7 A1O 0.001719 0.44001 9.84456
174 5OCA 9QZ 0.02086 0.447 10
175 1WUB OTP 0.0007462 0.40869 10.1124
176 1J78 VDY 0.0106 0.44297 10.3704
177 2YKL NLD 0.03854 0.40558 10.8491
178 3VMG 9CA 0.04807 0.40057 11.4815
179 4JH6 FCN 0.01409 0.43631 11.5942
180 3E3U NVC 0.01809 0.41903 11.6751
181 1LFO OLA 0.000984 0.46903 11.7188
182 4WVW SLT 0.0001885 0.55614 11.8056
183 5DXT 5H5 0.02726 0.4009 12.2222
184 1N13 AG2 0.04947 0.41264 12.3894
185 3N0Y APC 0.01491 0.40215 12.8492
186 4ZGM 32M 0.001965 0.4782 12.9032
187 5CHR 4NC 0.001912 0.49175 13.1387
188 5T7I LAT NAG GAL 0.0005607 0.52063 13.5484
189 3H0L ADP 0.03881 0.40883 13.7037
190 1GEG GLC 0.01782 0.42937 14.0625
191 1RDT L79 0.01787 0.40671 16
192 3E2M E2M 0.00862 0.4099 16.2162
193 2YMZ LAT 0.0009352 0.48783 18.4615
194 3ET3 ET1 0.02406 0.40069 25
195 1XIU REA 0.008862 0.4274 26.6667
196 4TV1 36M 0.003303 0.47548 30.7692
197 2Y69 CHD 0.02307 0.43021 32.5
198 1UO5 PIH 0.001874 0.48936 35.2941
Feedback