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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 1443 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 1205 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 1039 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 I3S 0.724138 0.966667
3 I3P 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 with APoc: 103
This union binding pocket(no: 1) in the query (biounit: 2r0d.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 3BJK CIT None
2 2PTR 2SA 1.72911
3 1W5F G2P 1.72911
4 2D3M COA 1.72911
5 4EYG VNL 2.01729
6 2Z49 AMG 2.01729
7 5N5S NAP 2.01729
8 3WQT ANP 2.01729
9 1IA9 ANP 2.14286
10 4EHU ANP 2.17391
11 5XH2 NPO 2.29008
12 4QYS PLP SEP 2.30548
13 4OYA 1VE 2.30548
14 3OZV FAD 2.30548
15 2V6G NAP 2.30548
16 5W8Q BU4 2.30548
17 1PDZ PGA 2.30548
18 5KBZ 3B2 2.30548
19 2RHO GSP 2.46154
20 2GJP MAL 2.59366
21 4WOE ADP 2.59366
22 3UDG TMP 2.65781
23 4QIJ 1HA 2.69461
24 4MOB COA 2.71084
25 5HCY 60D 2.71903
26 3FIU POP 2.81124
27 2E5A LAQ 2.88184
28 5C5H 4YB 2.88184
29 1H3F TYE 2.88184
30 1GQG DCD 2.88184
31 2HF9 GSP 3.09735
32 1EE0 CAA 3.17003
33 2XGT NSS 3.21839
34 4WUJ FMN 3.40136
35 4GCZ FMN 3.45821
36 3Q60 ATP 3.7464
37 5Z21 NAI 3.7464
38 5FLJ QUE 3.76344
39 3LL5 ADP 4.01606
40 3LL5 IPE 4.01606
41 2W5P CL8 4.02685
42 2VAP GDP 4.03458
43 5DEY 59T 4.0404
44 4DXD GDP 4.32277
45 3SJK LYS PRO VAL LEU ARG THR ALA 4.32277
46 4G31 0WH 4.34783
47 2CYE COA 4.51128
48 3GE7 AFQ 4.61095
49 1BGV GLU 4.61095
50 4ZUL UN1 4.89914
51 5GXU FAD 4.89914
52 3BOS CDP 4.95868
53 4CQM NAP 4.98084
54 4BVA T3 5.07463
55 5YSS NAD 5.18732
56 1A78 TDG 5.22388
57 1W6O LAT 5.22388
58 2YAK OSV 5.26316
59 6HOY AR6 5.29801
60 5W4W 9WG 5.43807
61 4KBA 1QM 5.43807
62 1UA4 GLC 5.4755
63 1UA4 BGC 5.4755
64 4DQL NAP 5.4755
65 4DQL FAD 5.4755
66 4NST ADP 5.69801
67 2RC5 FAD 5.73248
68 4K49 HFQ 5.88235
69 1SLT NDG GAL 5.97015
70 2ZMF CMP 6.05187
71 2IHK CSF 6.05187
72 4C5N ACP 6.15942
73 3TN7 NJP 6.22568
74 1S7G APR 6.32411
75 5XK9 GST 6.46552
76 2ZUX RAM 6.62824
77 2RKV COA 6.65188
78 2CUN 3PG 6.82927
79 2EB5 OXL 6.91643
80 2I8T GDD 7.18563
81 5C9P FUC 7.20461
82 2YYY NAP 7.28863
83 4HI0 GDP 7.53769
84 3GNE FLC 7.53968
85 3OJF IMJ 8.56031
86 4M1U A2G MBG 8.57143
87 2FTB OLA 8.8
88 3PVW QRX 9.2219
89 1W1G 4PT 9.93377
90 1PVC ILE SER GLU VAL 10.2941
91 6GNO XDI 10.3704
92 1GPM AMP 10.951
93 3WUD GLC GAL 11.0294
94 5UKL SIX 11.2392
95 5WGR PM7 12.6801
96 2Z6D FMN 13.0769
97 1V3S ATP 13.7931
98 1B55 4IP 15.3846
99 1HBK COA 16.8539
100 4R38 RBF 19.2857
101 1FAO 4IP 31.746
102 1UPR 4IP 34.9594
103 1UNQ 4IP 44
Pocket No.: 2; Query (leader) PDB : 2R0D; Ligand: 4IP; Similar sites found with APoc: 59
This union binding pocket(no: 2) in the query (biounit: 2r0d.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 2ZRU FMN 0.864553
2 6EL3 NAP 1.72911
3 6F5W KG1 2.01729
4 2Z48 NGA 2.01729
5 2QFY AKG 2.01729
6 4BLW AMP 2.07612
7 3NOJ PYR 2.10084
8 5CPR SAM 2.23881
9 3OZV ECN 2.30548
10 6DZN AE3 2.34742
11 2HIM ASN 2.59366
12 4WQQ MAN 2.83688
13 3G6K POP 2.92208
14 2V3V MGD 3.17003
15 5AB7 MLC 3.17003
16 2OWZ F6P 3.17003
17 4BR5 ANP 3.45821
18 2QCS ANP 3.45821
19 3FHI ANP 3.45821
20 1CLU DBG 3.61446
21 4FL3 ANP 3.7464
22 5C03 AGS 3.7464
23 3E9I XAH 4.03458
24 4IPH 1FJ 4.06504
25 1DQX BMP 4.11985
26 3TTI KBI 4.61095
27 4U0I 0LI 4.7619
28 3T3C 017 5.05051
29 5N87 N66 5.11182
30 2WLG SOP 5.11628
31 5DF1 58X 5.18732
32 5DF1 NAP 5.18732
33 5KVM THR TYR PHE ALA VAL LEU MET VAL SER 5.26316
34 2JAP NDP 5.26316
35 6HOY TSN 5.29801
36 2V1O COA 5.29801
37 4O1M NAD 5.39683
38 3P7N FMN 5.42636
39 5EOU ATP 5.4755
40 3ABI NAD 5.4755
41 2Q2V NAD 5.4902
42 1UVC STE 5.49451
43 1XG5 NAP 5.73477
44 5ESO ISC 5.76369
45 5ESO TDP 5.76369
46 4EES FMN 6.08696
47 3SAO DBH 6.25
48 5MLR NAP 6.91643
49 5MLR GRQ 6.91643
50 5XKT GNP 7
51 5O0J GLC 7.4928
52 3KH5 ADP 7.5
53 2Z6C FMN 7.75194
54 2R75 01G 7.78098
55 2BOS GLA GAL GLC 8.82353
56 5A0R ACE GLU VAL ASN PRO 9.09091
57 1BC5 ACE ASN TRP GLU THR PHE 11.1524
58 6H39 FGY 11.6162
59 6GBV FMN 19.863
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