Receptor
PDB id Resolution Class Description Source Keywords
4QJR 2.4 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF HUMAN NUCLEAR RECEPTOR SF-1 (NR5A1) BOU HORMONE PIP3 AT 2.4 A RESOLUTION HOMO SAPIENS NUCLEAR HORMONE RECEPTOR NR5A1 SF-1 LIGAND BINDINGNUCLEAR REGULATORY LIGANDS TRANSCRIPTION TRANSCRIPTION REGULATIONSTRUCTURAL GENOMICS JOINT CENTER FOR STRUCTURAL GENOMICS PROTEIN STRUCTURE INITIATIVE PSI-BIOLOGY PARTNERSHIP FOR BIOLOGY PIP3 PIP2 NUCLEUS NUCLEAR PHOSPHATIDYLINOSITOL PHOSPHATES TRANSCRIPTION FACTOR-HORMONE COMPLEX
Ref.: THE SIGNALING PHOSPHOLIPID PIP3 CREATES A NEW INTER SURFACE ON THE NUCLEAR RECEPTOR SF-1. PROC.NATL.ACAD.SCI.USA V. 111 15054 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACT A:502;
A:503;
 Invalid;
Invalid;
 none;
none;
 submit data
59.044 C2 H3 O2 CC(=O...
PIZ A:501;
 Valid;
 none;
 Kd = 80 nM
1050.97 C41 H82 O22 P4 CCCCC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4QJR 2.4 Å NON-ENZYME: TRANSCRIPT_TRANSLATE CRYSTAL STRUCTURE OF HUMAN NUCLEAR RECEPTOR SF-1 (NR5A1) BOU HORMONE PIP3 AT 2.4 A RESOLUTION HOMO SAPIENS NUCLEAR HORMONE RECEPTOR NR5A1 SF-1 LIGAND BINDINGNUCLEAR REGULATORY LIGANDS TRANSCRIPTION TRANSCRIPTION REGULATIONSTRUCTURAL GENOMICS JOINT CENTER FOR STRUCTURAL GENOMICS PROTEIN STRUCTURE INITIATIVE PSI-BIOLOGY PARTNERSHIP FOR BIOLOGY PIP3 PIP2 NUCLEUS NUCLEAR PHOSPHATIDYLINOSITOL PHOSPHATES TRANSCRIPTION FACTOR-HORMONE COMPLEX
Ref.: THE SIGNALING PHOSPHOLIPID PIP3 CREATES A NEW INTER SURFACE ON THE NUCLEAR RECEPTOR SF-1. PROC.NATL.ACAD.SCI.USA V. 111 15054 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 257 families.
1 4QJR Kd = 80 nM PIZ C41 H82 O22 P4 CCCCCCCCCC....
2 3F7D - P42 C42 H88 N O8 P CCCCCCCCCC....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 222 families.
1 5UNJ Kd = 0.24 uM RJW C28 H34 O CCCCCCC1=C....
2 4QJR Kd = 80 nM PIZ C41 H82 O22 P4 CCCCCCCCCC....
3 3F7D - P42 C42 H88 N O8 P CCCCCCCCCC....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 185 families.
1 5UNJ Kd = 0.24 uM RJW C28 H34 O CCCCCCC1=C....
2 4QJR Kd = 80 nM PIZ C41 H82 O22 P4 CCCCCCCCCC....
3 3F7D - P42 C42 H88 N O8 P CCCCCCCCCC....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PIZ; Similar ligands found: 86
No: Ligand ECFP6 Tc MDL keys Tc
1 PIZ 1 1
2 IP9 0.985507 1
3 52N 0.851351 0.979592
4 PIO 0.851351 0.979592
5 PIF 0.810811 0.979592
6 PII 0.783784 0.959184
7 B7N 0.719512 0.94
8 PBU 0.632911 0.918367
9 6PH 0.630137 0.875
10 7PH 0.630137 0.875
11 3PH 0.630137 0.875
12 LPP 0.630137 0.875
13 T7X 0.626374 0.94
14 7P9 0.621622 0.875
15 CD4 0.615385 0.836735
16 PTY 0.607595 0.706897
17 PEH 0.607595 0.706897
18 PEV 0.607595 0.706897
19 8PE 0.607595 0.706897
20 PEF 0.607595 0.706897
21 HGP 0.604938 0.655738
22 6PL 0.604938 0.655738
23 LIO 0.604938 0.655738
24 HGX 0.604938 0.655738
25 PC7 0.604938 0.655738
26 PLD 0.604938 0.655738
27 P5S 0.604938 0.719298
28 PX2 0.6 0.816327
29 9PE 0.6 0.706897
30 PEE 0.6 0.694915
31 LHG 0.6 0.803922
32 PGT 0.6 0.803922
33 PIB 0.592593 0.918367
34 5P5 0.592593 0.918367
35 DB4 0.582278 0.918367
36 PD7 0.581081 0.875
37 L9Q 0.563218 0.694915
38 LOP 0.563218 0.694915
39 PCW 0.561798 0.645161
40 M7U 0.560976 0.875
41 XP5 0.560976 0.655738
42 PIE 0.56044 0.882353
43 CN3 0.55814 0.836735
44 4PT 0.55814 0.9
45 PGW 0.556818 0.788462
46 PGV 0.550562 0.788462
47 DR9 0.550562 0.788462
48 P6L 0.544444 0.788462
49 TGL 0.542857 0.604167
50 OZ2 0.538462 0.788462
51 CN6 0.534884 0.836735
52 ZPE 0.533333 0.694915
53 44E 0.533333 0.875
54 PCK 0.532609 0.625
55 CDL 0.53012 0.76
56 PGK 0.527473 0.759259
57 DGG 0.526882 0.826923
58 PC1 0.523256 0.616667
59 PCF 0.523256 0.616667
60 MC3 0.523256 0.616667
61 PSC 0.520833 0.645161
62 PSF 0.518072 0.719298
63 3PE 0.517647 0.637931
64 GP7 0.515789 0.694915
65 44G 0.512195 0.803922
66 PEK 0.494737 0.694915
67 L9R 0.489362 0.606557
68 PDK 0.485437 0.621212
69 3PI 0.477273 0.918367
70 AGA 0.477273 0.769231
71 DGA 0.473684 0.612245
72 DDR 0.473684 0.612245
73 L2C 0.473684 0.612245
74 1O2 0.469388 0.672727
75 3TF 0.464646 0.672727
76 DGD 0.464646 0.690909
77 P3A 0.463918 0.754717
78 EPH 0.451923 0.694915
79 SQD 0.447917 0.703125
80 DLP 0.435644 0.606557
81 1L2 0.433962 0.672727
82 GGD 0.427273 0.678571
83 NKN 0.425 0.836735
84 LP3 0.41573 0.66129
85 LPC 0.41573 0.66129
86 LAP 0.41573 0.66129
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4QJR; Ligand: PIZ; Similar sites found: 107
This union binding pocket(no: 1) in the query (biounit: 4qjr.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5XNA SHV 0.01021 0.43907 None
2 3TL1 JRO 0.01779 0.41761 None
3 4RJD TFP 0.01919 0.41661 None
4 3RET SAL 0.01089 0.41199 None
5 1RL4 BL5 0.009655 0.40692 1.59574
6 1B74 DGN 0.03537 0.40526 1.63265
7 5F5N 5VD 0.004701 0.43356 1.7301
8 2VWA PTY 0.00734 0.44953 1.9802
9 5OCA 9QZ 0.009869 0.44499 2.04082
10 1NC4 DOF 0.01425 0.41925 2.04082
11 5CX8 TG6 0.03263 0.40754 2.04082
12 5UGW GSH 0.00005376 0.56735 2.28571
13 3W54 RNB 0.005287 0.42691 2.44898
14 5EHR 5OD 0.007548 0.42357 2.44898
15 4RQL SNE 0.01583 0.41588 2.44898
16 4X8D AVI 0.003057 0.44615 2.85714
17 1NF8 BOG 0.01585 0.4316 2.89855
18 4A7W GTP 0.02957 0.41308 2.91667
19 1TV5 N8E 0.01717 0.42634 3.26531
20 5KLP IHP 0.02406 0.40265 3.26531
21 5UC9 MYR 0.00885 0.4288 3.53982
22 4RW3 PLM 0.02706 0.43393 3.64238
23 3RV5 DXC 0.005254 0.45082 3.67347
24 5N0F 7K2 0.03957 0.4 4.08163
25 4WKI 3PW 0.01481 0.40931 4.68085
26 1ZOY UQ1 0.02439 0.41171 4.89796
27 3KYQ DPV 0.004742 0.44773 5.02513
28 3TDC 0EU 0.02844 0.41668 5.30612
29 1DZK PRZ 0.003682 0.43025 5.73248
30 5L2J 6UL 0.005888 0.42848 6.12245
31 5L2J 70E 0.0063 0.42848 6.12245
32 4DS8 A8S 0.007185 0.42058 6.2201
33 5APJ 76E 0.001426 0.42445 6.53061
34 5IXK 6EW 0.0017 0.4337 7.01754
35 4ZOM 4Q3 0.003028 0.44586 7.11111
36 3WBG 2AN 0.009719 0.41067 7.18954
37 3KDU NKS 0.0009543 0.4517 7.34694
38 2NPA MMB 0.002453 0.41662 7.34694
39 1K7L 544 0.003045 0.40679 7.34694
40 1J78 VDY 0.01824 0.41272 7.7551
41 2CB8 MYA 0.01937 0.41949 8.04598
42 3UP3 XCA 0.003882 0.40843 8.23045
43 5MWE TCE 0.01529 0.42107 8.64198
44 1I06 TZL 0.02584 0.40904 10
45 3KU0 ADE 0.0367 0.40286 10.2041
46 5CHR 4NC 0.01621 0.41125 13.8686
47 4S15 4D8 0.002566 0.42241 20.4082
48 1M2Z DEX 0.00003273 0.50828 21.6327
49 4LSJ LSJ 0.000005383 0.49414 21.6327
50 3BQD DAY 0.000008684 0.48524 21.6327
51 1M2Z BOG 0.004909 0.47504 21.6327
52 4P6W MOF 0.0001424 0.47153 21.6327
53 4P6X HCY 0.00005956 0.45375 21.6327
54 1NHZ 486 0.0004534 0.42797 21.6327
55 5G5W R8C 0.00008088 0.4632 22.8571
56 3FEI CTM 0.005922 0.4009 23.0769
57 3GN8 DEX 0.00002212 0.51567 23.2653
58 3RY9 1CA 0.00007341 0.50342 23.2653
59 5UFS 1TA 0.00007079 0.48421 23.2653
60 5HCV 60R 0.0001211 0.48358 23.6735
61 2A3I C0R 0.00001587 0.47941 23.6735
62 5L7G 6QE 0.000005414 0.50098 24.0816
63 4UDB CV7 0.00002367 0.4946 24.0816
64 2Q1H AS4 0.00003443 0.45582 25.7143
65 2AX9 BHM 0.0002321 0.47007 26.1224
66 3V49 PK0 0.0009352 0.42408 26.1224
67 4E2J MOF 0.00005012 0.49047 29.7959
68 3IPQ 965 0.000143 0.43676 30.6122
69 5GIC DLC 0.004656 0.40382 31.4286
70 5ICK FEZ 0.002363 0.43119 31.8367
71 4DM8 REA 0.0003237 0.43438 32.2097
72 4OAR 2S0 0.00005651 0.45487 33.0612
73 4DK7 0KS 0.0007284 0.45388 33.8776
74 3KMZ EQO 0.0004612 0.44089 33.8776
75 1M13 HYF 0.001354 0.42822 33.8776
76 3KMR EQN 0.003676 0.42267 33.8776
77 5K13 6Q7 0.0018 0.40333 33.8776
78 5E7V M7E 0.003575 0.40843 34.2857
79 1SR7 MOF 0.0002812 0.45585 34.6939
80 3KFC 61X 0.0007752 0.43943 35.5102
81 3FUR Z12 0.003811 0.42419 36.3265
82 3L0E G58 0.0002775 0.44965 36.7347
83 3G9E RO7 0.004095 0.41125 36.7347
84 3VRV YSD 0.002959 0.4307 43.6735
85 4J26 EST 0.000009852 0.56338 46.1224
86 2YJD YJD 0.00001386 0.54252 46.1224
87 1U3R 338 0.00001325 0.53711 46.1224
88 2I0G I0G 0.00005594 0.50648 46.1224
89 3OLL EST 0.000006556 0.46958 46.1224
90 1YYE 196 0.000009193 0.45881 46.1224
91 4J24 EST 0.00002442 0.44005 46.1224
92 2PJL 047 0.0008359 0.41268 46.5306
93 3UUA 0CZ 0.0005729 0.48345 46.9388
94 3UUD EST 0.000005482 0.46681 46.9388
95 4TUZ 36J 0.000005795 0.57455 47.7551
96 5DXE EST 0.000006118 0.56599 47.7551
97 4MGD 27N 0.000007251 0.5625 47.7551
98 5DXG EST 0.00001136 0.5604 47.7551
99 4MG8 27J 0.00001353 0.54967 47.7551
100 3UU7 2OH 0.0003594 0.50627 47.7551
101 4MG7 27H 0.000001623 0.49504 47.7551
102 4MGB XDH 0.000001975 0.49361 47.7551
103 4MG9 27K 0.00006277 0.40821 47.7551
104 2R40 EPH 0.00001918 0.48111 48.5714
105 2R40 20E 0.004214 0.40403 48.5714
106 5HYR EST 0.000006523 0.56467 49.7959
107 5DX3 EST 0.000009408 0.56435 49.7959
108 3H0A 9RA 0.00006825 0.44696 50
109 1XIU REA 0.0001244 0.43043 50
110 5MOB A8S 0.02249 0.40412 50
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