Receptor
PDB id Resolution Class Description Source Keywords
4CML 2.3 Å EC: 3.1.3.36 CRYSTAL STRUCTURE OF INPP5B IN COMPLEX WITH PHOSPHATIDYLINOSITOL 3,4-BISPHOSPHATE HOMO SAPIENS HYDROLASE SGC SIGNALLING STRUCTURAL GENOMICS CONSORTIUM STOCKHOLM MAGNESIUM BINDING
Ref.: STRUCTURAL BASIS FOR PHOSPHOINOSITIDE SUBSTRATE RECOGNITION, CATALYSIS, AND MEMBRANE INTERACTIONS I INOSITOL POLYPHOSPHATE 5-PHOSPHATASES. STRUCTURE V. 22 744 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:1569;
 Part of Protein;
 none;
 submit data
24.305 Mg [Mg+2...
SO4 A:1571;
 Invalid;
 none;
 submit data
96.063 O4 S [O-]S...
GOL A:1572;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
52N A:1568;
 Valid;
 none;
 submit data
746.566 C25 H49 O19 P3 CCCCC...
CL A:1570;
 Invalid;
 none;
 submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4CML 2.3 Å EC: 3.1.3.36 CRYSTAL STRUCTURE OF INPP5B IN COMPLEX WITH PHOSPHATIDYLINOSITOL 3,4-BISPHOSPHATE HOMO SAPIENS HYDROLASE SGC SIGNALLING STRUCTURAL GENOMICS CONSORTIUM STOCKHOLM MAGNESIUM BINDING
Ref.: STRUCTURAL BASIS FOR PHOSPHOINOSITIDE SUBSTRATE RECOGNITION, CATALYSIS, AND MEMBRANE INTERACTIONS I INOSITOL POLYPHOSPHATE 5-PHOSPHATASES. STRUCTURE V. 22 744 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4CML - 52N C25 H49 O19 P3 CCCCCCCC(=....
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 4CML - 52N C25 H49 O19 P3 CCCCCCCC(=....
50% 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 4CML - 52N C25 H49 O19 P3 CCCCCCCC(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 52N; Similar ligands found: 83
No: Ligand ECFP6 Tc MDL keys Tc
1 52N 1 1
2 PIO 1 1
3 PIF 0.873239 1
4 IP9 0.863014 0.979592
5 PIZ 0.851351 0.979592
6 PII 0.794521 0.979592
7 PBU 0.753425 0.938776
8 B7N 0.707317 0.96
9 T7X 0.651685 0.96
10 DB4 0.631579 0.938776
11 PIB 0.620253 0.938776
12 5P5 0.620253 0.938776
13 6PH 0.616438 0.857143
14 LPP 0.616438 0.857143
15 3PH 0.616438 0.857143
16 7PH 0.616438 0.857143
17 P5S 0.6125 0.736842
18 7P9 0.608108 0.857143
19 CD4 0.602564 0.82
20 PEV 0.594937 0.694915
21 8PE 0.594937 0.694915
22 PEH 0.594937 0.694915
23 PTY 0.594937 0.694915
24 PEF 0.594937 0.694915
25 PC7 0.592593 0.645161
26 6PL 0.592593 0.645161
27 PLD 0.592593 0.645161
28 HGP 0.592593 0.645161
29 LIO 0.592593 0.645161
30 HGX 0.592593 0.645161
31 PD7 0.589041 0.857143
32 PGT 0.5875 0.823529
33 9PE 0.5875 0.694915
34 PEE 0.5875 0.683333
35 LHG 0.5875 0.823529
36 PX2 0.586667 0.8
37 XP5 0.567901 0.645161
38 PIE 0.549451 0.901961
39 M7U 0.548781 0.857143
40 CN3 0.546512 0.82
41 PSF 0.54321 0.736842
42 44E 0.540541 0.857143
43 LOP 0.534091 0.683333
44 L9Q 0.534091 0.683333
45 PCW 0.533333 0.634921
46 PGW 0.52809 0.807692
47 CN6 0.523256 0.82
48 DR9 0.522222 0.807692
49 PGV 0.522222 0.807692
50 PCK 0.521739 0.615385
51 44G 0.518519 0.823529
52 CDL 0.518072 0.745098
53 P6L 0.516484 0.807692
54 PGK 0.516484 0.777778
55 DGG 0.516129 0.846154
56 OZ2 0.51087 0.807692
57 PSC 0.510417 0.634921
58 ZPE 0.505495 0.683333
59 PEK 0.5 0.683333
60 PC1 0.494253 0.606557
61 MC3 0.494253 0.606557
62 PCF 0.494253 0.606557
63 GP7 0.489583 0.683333
64 3PE 0.488372 0.627119
65 AGA 0.482759 0.788462
66 4PT 0.477778 0.882353
67 PDK 0.475728 0.61194
68 3PI 0.465909 0.9
69 DGA 0.460526 0.6
70 DDR 0.460526 0.6
71 L2C 0.460526 0.6
72 DGD 0.454545 0.709091
73 1O2 0.444444 0.690909
74 3TF 0.44 0.690909
75 P3A 0.438776 0.773585
76 SQD 0.4375 0.71875
77 1L2 0.424528 0.690909
78 EPH 0.415094 0.683333
79 NKN 0.4125 0.82
80 IBS 0.405063 0.74
81 LP3 0.404494 0.650794
82 LPC 0.404494 0.650794
83 LAP 0.404494 0.650794
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4CML; Ligand: 52N; Similar sites found: 113
This union binding pocket(no: 1) in the query (biounit: 4cml.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO4 PIH 0.007428 0.45801 None
2 1UO5 PIH 0.01089 0.45794 None
3 3KPE TM3 0.002156 0.45437 None
4 2Z9V PXM 0.006979 0.41992 1.27796
5 1SS4 CIT 0.001486 0.49248 1.30719
6 2ZWS PLM 0.01086 0.458 1.59744
7 1RYI GOA 0.01507 0.44689 1.59744
8 2OWZ CIT 0.01562 0.41461 1.59744
9 2GN2 C5P 0.002544 0.41061 1.59744
10 3VOZ 04A 0.0005598 0.43443 1.91693
11 1DXY COI 0.04892 0.40699 1.91693
12 3U1T MLI 0.0162 0.4194 1.94175
13 2OFE NAG 0.02939 0.40181 2.11268
14 4IAE 1DX 0.003882 0.40013 2.1164
15 3VCA PRO 0.0001623 0.4941 2.23642
16 2YIV NBN 0.01352 0.42318 2.23642
17 4MOB ADP 0.003731 0.4065 2.23642
18 4A3R CIT 0.001223 0.4023 2.23642
19 3ZF8 GDP 0.00827 0.40749 2.29508
20 4COQ SAN 0.02874 0.40227 2.42915
21 3IU9 T07 0.004952 0.40246 2.43056
22 4G1V FAD 0.008897 0.41065 2.55591
23 3K3G MMU 0.01298 0.41063 2.55591
24 1H16 DTL 0.04185 0.41058 2.55591
25 4KCT PYR 0.009005 0.4104 2.55591
26 1ULE GLA GAL NAG 0.003483 0.45871 2.66667
27 1XX4 BAM 0.0004297 0.47558 2.68199
28 3O03 NAP 0.0007451 0.42911 2.74914
29 3QDT A2G GAL 0.009463 0.43711 2.7972
30 3QDY A2G GAL 0.01143 0.43303 2.7972
31 3QDY CBS 0.03001 0.40647 2.7972
32 3K37 BCZ 0.00019 0.46253 2.8754
33 1O9U ADZ 0.004846 0.45935 2.8754
34 4RJK PYR 0.01117 0.45732 2.8754
35 4C0C WVH 0.0001231 0.44412 2.8754
36 1I2B UPG 0.01576 0.40994 2.8754
37 1I2B NAD 0.01576 0.40994 2.8754
38 1I2B USQ 0.01576 0.40994 2.8754
39 2Y7P SAL 0.01189 0.40991 2.8754
40 1RZM E4P 0.03333 0.40426 2.8754
41 2QCX PF1 0.01831 0.40639 3.04183
42 9LDT OXM 0.00341 0.47628 3.19489
43 1TV5 ORO 0.003363 0.40816 3.19489
44 4HZX G39 0.001825 0.40155 3.19489
45 2GJ3 FAD 0.0008047 0.40181 3.33333
46 3NOJ PYR 0.0009484 0.46052 3.36134
47 3W8S GSH 0.02142 0.40333 3.39806
48 2BO4 FLC 0.0171 0.41827 3.51438
49 3QV9 QV7 0.01415 0.41142 3.51438
50 1QZZ SAM 0.006348 0.40374 3.51438
51 1JA9 NDP 0.0004582 0.44384 3.64964
52 3TKA CTN 0.0002108 0.57092 3.83387
53 1PEA ACM 0.01102 0.43382 3.8961
54 1QO0 BMD 0.02873 0.40228 3.8961
55 3Q3C NAD 0.003892 0.40214 4.01338
56 1Y7P RIP 0.01251 0.43106 4.03587
57 2JFV FLC 0.006458 0.43237 4.12371
58 3O2K QRP 0.003486 0.42273 4.15335
59 4FR3 LYS ARG ARG LYS SEP VAL 0.004794 0.40957 4.2735
60 4K30 NLG 0.01355 0.40744 4.375
61 1V5F FAD 0.0033 0.44098 4.47284
62 1V5F TPP 0.0033 0.44098 4.47284
63 2FEQ 34P 0.002111 0.41355 4.6332
64 1JN2 SFP 0.03096 0.44347 4.64135
65 2NLI LAC 0.000364 0.43407 4.79233
66 2NLI FMN 0.000364 0.43407 4.79233
67 4QN7 G39 0.001171 0.40288 5.11182
68 3RF4 FUN 0.009814 0.41351 5.17241
69 1BDB NAD 0.002553 0.41959 5.41516
70 3EJ0 11X 0.004431 0.43116 5.61225
71 2ZO9 MLI 0.00431 0.41669 5.83942
72 1Y75 NAG 0.01568 0.40028 5.9322
73 1FW1 GSH 0.001672 0.42593 6.01852
74 4M7F BM3 0.001515 0.44856 6.19469
75 2X61 NGA GAL SIA 0.004901 0.40189 6.20155
76 1Y9Q MED 0.02124 0.4084 6.25
77 3FSY SCA 0.0008131 0.4096 6.3253
78 3K9W 4PS 0.01486 0.40264 6.41711
79 3K9W ADE 0.01486 0.40264 6.41711
80 4M5P MLA 0.00892 0.4537 6.70927
81 1SQ5 PAU 0.01136 0.41076 6.81818
82 3F81 STT 0.01173 0.43946 7.10383
83 1WRA PC 0.01448 0.42174 7.14286
84 4JCA CIT 0.01571 0.44037 7.18563
85 3HZS M0E 0.001283 0.4085 7.6555
86 1EDO NAP 0.004801 0.40893 8.19672
87 1Q3Q ANP 0.002236 0.41167 8.30671
88 4NTX AMR 0.01683 0.40565 8.33333
89 2HVK TBA 0.01211 0.41973 8.87097
90 3BHO B4P 0.02403 0.43032 9.13461
91 1WKL ATP 0.001787 0.41216 9.48905
92 4F8L GAL 0.03626 0.42811 9.65517
93 2BOI MFU 0.007448 0.4187 9.73451
94 4TMK T5A 0.002219 0.43783 9.85915
95 4OYA 1VE 0.005739 0.41886 9.90415
96 1RSD PSB 0.0333 0.40715 9.91736
97 2VKL MLT 0.03852 0.41909 10
98 1ZJ6 G3D 0.007835 0.40421 10.1604
99 2NZ2 ASP 0.001114 0.45432 10.1695
100 43CA NPO 0.02776 0.43832 10.2564
101 1BTN I3P 0.0008703 0.52544 10.3774
102 4DN8 BMA 0.001398 0.46305 10.8974
103 1X1T NAD 0.0003139 0.45088 11.1821
104 2QLX RM4 0.01859 0.41652 13.8889
105 3S9K CIT 0.04657 0.4402 14.4068
106 3GM5 CIT 0.01501 0.41541 14.4654
107 2BZ1 TAU 0.02323 0.4392 14.7959
108 2V5E SCR 0.03472 0.42157 15
109 1NVU GTP 0.001592 0.41655 16.2939
110 1H8G CHT 0.04132 0.42484 16.8421
111 1EXB NDP 0.001504 0.4275 19.1693
112 1SC3 MLI 0.007057 0.44346 23.8636
113 1NU4 MLA 0.01013 0.4507 31.9588
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