Receptor
PDB id Resolution Class Description Source Keywords
2R0D 2.04 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF AUTOINHIBITED FORM OF GRP1 ARF GTPASE E FACTOR MUS MUSCULUS GRP1 GENERAL RECEPTOR FOR PHOSPHOINOSITIDES ARF GTPASE EXFACTOR PIP3 3-PHOSPHOINOSITIDE GUANINE-NUCLEOTIDE RELEASFACTOR SIGNALING PROTEIN
Ref.: STRUCTURAL BASIS AND MECHANISM OF AUTOREGULATION IN 3-PHOSPHOINOSITIDE-DEPENDENT GRP1 FAMILY ARF GTPASE FACTORS. MOL.CELL V. 28 569 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4IP A:402;
B:400;
Valid;
Valid;
none;
none;
submit data
500.075 C6 H16 O18 P4 [C@H]...
PEG A:403;
A:404;
B:401;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
106.12 C4 H10 O3 C(COC...
SO4 A:1;
A:400;
A:401;
B:1;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2R0D 2.04 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF AUTOINHIBITED FORM OF GRP1 ARF GTPASE E FACTOR MUS MUSCULUS GRP1 GENERAL RECEPTOR FOR PHOSPHOINOSITIDES ARF GTPASE EXFACTOR PIP3 3-PHOSPHOINOSITIDE GUANINE-NUCLEOTIDE RELEASFACTOR SIGNALING PROTEIN
Ref.: STRUCTURAL BASIS AND MECHANISM OF AUTOREGULATION IN 3-PHOSPHOINOSITIDE-DEPENDENT GRP1 FAMILY ARF GTPASE FACTORS. MOL.CELL V. 28 569 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 2R0D - 4IP C6 H16 O18 P4 [C@H]1([C@....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 2R0D - 4IP C6 H16 O18 P4 [C@H]1([C@....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 2R0D - 4IP C6 H16 O18 P4 [C@H]1([C@....
2 4L5M - HRC C14 H15 N O3 S Cc1cc(cc(c....
3 4JWL - HRC C14 H15 N O3 S Cc1cc(cc(c....
4 4JXH Ki = 3.72 mM HRC C14 H15 N O3 S Cc1cc(cc(c....
5 4JMO Ki = 1.61 mM JAF C15 H17 N O4 S Cc1cc(cc(c....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 4IP; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 4IP 1 1
2 I3P 0.724138 0.966667
3 I3S 0.724138 0.966667
4 5MY 0.714286 0.965517
5 5IP 0.714286 0.965517
6 IP5 0.714286 0.965517
7 I5P 0.714286 0.965517
8 I4P 0.653846 0.965517
9 I0P 0.62069 0.933333
10 ITP 0.6 0.966667
11 2IP 0.571429 0.966667
12 IHP 0.538462 0.965517
13 I6P 0.538462 0.965517
14 IP2 0.533333 0.966667
15 I4D 0.516129 0.933333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2R0D; Ligand: 4IP; Similar sites found: 58
This union binding pocket(no: 1) in the query (biounit: 2r0d.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3PE2 E1B 0.04841 0.40801 0.890208
2 5LIA 6XN 0.03432 0.42915 1.72911
3 2PTR 2SA 0.01277 0.42206 1.72911
4 4EYG VNL 0.005816 0.41934 2.01729
5 3WQT ANP 0.02014 0.40451 2.01729
6 4QYS PLP SEP 0.004355 0.44296 2.30548
7 4OYA 1VE 0.03603 0.42619 2.30548
8 3OZV FAD 0.04185 0.41148 2.30548
9 2V6G NAP 0.02708 0.41013 2.30548
10 2RHO GSP 0.01477 0.41598 2.46154
11 4MOB COA 0.02722 0.40239 2.71084
12 5HCY 60D 0.04826 0.40644 2.71903
13 2E5A LAQ 0.01406 0.42125 2.88184
14 5C5H 4YB 0.01892 0.4119 2.88184
15 1GQG DCD 0.0207 0.40549 2.88184
16 1EE0 CAA 0.01953 0.41256 3.17003
17 4WUJ FMN 0.002709 0.44435 3.40136
18 4GCZ FMN 0.01728 0.40441 3.45821
19 3Q60 ATP 0.01352 0.40587 3.7464
20 5FLJ QUE 0.01156 0.41663 3.76344
21 3LL5 IPE 0.03508 0.40743 4.01606
22 3LL5 ADP 0.03508 0.40743 4.01606
23 2VAP GDP 0.01124 0.4276 4.03458
24 5DEY 59T 0.01685 0.42538 4.0404
25 3SJK LYS PRO VAL LEU ARG THR ALA 0.003042 0.43988 4.32277
26 4G31 0WH 0.03827 0.40331 4.34783
27 2CYE COA 0.02491 0.40142 4.51128
28 1BGV GLU 0.016 0.40128 4.61095
29 5GXU FAD 0.03171 0.40294 4.89914
30 2I0D MUT 0.02627 0.43453 5.05051
31 4BVA T3 0.001068 0.49208 5.07463
32 2WLG SOP 0.01083 0.44912 5.11628
33 4ZS4 ATP 0.02118 0.40001 5.21173
34 2YAK OSV 0.02809 0.40693 5.26316
35 5MF6 7M2 0.03667 0.40318 5.29801
36 5MF6 AR6 0.03667 0.40318 5.29801
37 5W4W 9WG 0.03554 0.40276 5.43807
38 1UA4 GLC 0.004035 0.42182 5.4755
39 1UA4 BGC 0.004035 0.42182 5.4755
40 4DQL NAP 0.03172 0.41368 5.4755
41 4DQL FAD 0.01638 0.41368 5.4755
42 4NST ADP 0.01871 0.40086 5.69801
43 2RC5 FAD 0.01661 0.40704 5.73248
44 4K49 HFQ 0.0287 0.41101 5.88235
45 2ZMF CMP 0.004962 0.43133 6.05187
46 1S7G APR 0.03134 0.40898 6.32411
47 2RKV COA 0.04194 0.40225 6.65188
48 2YYY NAP 0.01899 0.41577 7.28863
49 3GNE FLC 0.008954 0.42221 7.53968
50 1W1G 4PT 0.000005649 0.57224 9.93377
51 5UKL SIX 0.02191 0.40998 11.2392
52 5WGR PM7 0.008418 0.41995 12.6801
53 1V3S ATP 0.008257 0.42221 13.7931
54 1B55 4IP 0.00004925 0.47422 15.3846
55 4R38 RBF 0.004568 0.43311 19.2857
56 1FAO 4IP 0.000000001535 0.70411 31.746
57 1UPR 4IP 0.00003521 0.43258 34.9594
58 1UNQ 4IP 0.00004594 0.49151 44
Pocket No.: 2; Query (leader) PDB : 2R0D; Ligand: 4IP; Similar sites found: 36
This union binding pocket(no: 2) in the query (biounit: 2r0d.bio2) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4YEF 4CQ 0.04763 0.40092 2.24719
2 3OZV ECN 0.03571 0.4223 2.30548
3 3G6K POP 0.03691 0.4058 2.92208
4 1TDF FAD 0.0491 0.41372 3.16456
5 2V3V MGD 0.04434 0.42984 3.17003
6 4ANW O92 0.02892 0.41266 3.17003
7 2OWZ F6P 0.02227 0.4013 3.17003
8 2XGT NSS 0.02444 0.41167 3.21839
9 2QCS ANP 0.01922 0.41584 3.45821
10 3FHI ANP 0.02008 0.41484 3.45821
11 1CLU DBG 0.04564 0.41069 3.61446
12 5C03 AGS 0.01996 0.40373 3.7464
13 3E9I XAH 0.03509 0.4058 4.03458
14 4IPH 1FJ 0.03431 0.40116 4.06504
15 5FIT AP2 0.01468 0.40431 4.08163
16 1DQX BMP 0.02225 0.40652 4.11985
17 4U0I 0LI 0.03986 0.40399 4.7619
18 3BOS CDP 0.003177 0.43482 4.95868
19 3T3C 017 0.03301 0.406 5.05051
20 5N87 N66 0.02772 0.41694 5.11182
21 5KVM THR TYR PHE ALA VAL LEU MET VAL SER 0.04279 0.40345 5.26316
22 2V1O COA 0.03819 0.40005 5.29801
23 5EOU ATP 0.01936 0.40965 5.4755
24 2Q2V NAD 0.0377 0.40861 5.4902
25 4D2S DYK 0.009793 0.41307 5.6338
26 1XG5 NAP 0.04283 0.40343 5.73477
27 5ESO TDP 0.02903 0.41584 5.76369
28 5ESO ISC 0.02903 0.41584 5.76369
29 4EES FMN 0.02477 0.40246 6.08696
30 3TN7 NJP 0.04522 0.40214 6.22568
31 2Z6C FMN 0.02225 0.40313 7.75194
32 2R75 01G 0.02846 0.40944 7.78098
33 5A0R ACE GLU VAL ASN PRO 0.02314 0.41293 9.09091
34 1BC5 ACE ASN TRP GLU THR PHE 0.01355 0.40124 11.1524
35 2Z6D FMN 0.01021 0.42044 13.0769
36 2QO4 CHD 0.04117 0.40207 16.6667
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