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Receptor
PDB id Resolution Class Description Source Keywords
2R09 1.9 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF AUTOINHIBITED FORM OF GRP1 ARF GTPASE E FACTOR MUS MUSCULUS AUTOINHIBITION GRP1 PIP3 ARF 3-PHOSPHOINOSITIDE PLECKSTHOMOLOGY DOMAIN GUANINE-NUCLEOTIDE RELEASING FACTOR SIGNAPROTEIN
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:405;
B:400;
Valid;
Valid;
none;
none;
submit data
500.075 C6 H16 O18 P4 [C@H]...
PE5 A:407;
Invalid;
none;
submit data
398.489 C18 H38 O9 CCOCC...
PGE A:406;
Invalid;
none;
submit data
150.173 C6 H14 O4 C(COC...
SO4 A:1;
A:400;
A:401;
A:402;
A:403;
A:404;
B:1;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
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
2R09 1.9 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF AUTOINHIBITED FORM OF GRP1 ARF GTPASE E FACTOR MUS MUSCULUS AUTOINHIBITION GRP1 PIP3 ARF 3-PHOSPHOINOSITIDE PLECKSTHOMOLOGY DOMAIN GUANINE-NUCLEOTIDE RELEASING FACTOR SIGNAPROTEIN
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 2R09 - 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 2R09 - 4IP C6 H16 O18 P4 [C@H]1([C@....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 149 families.
1 1R8S - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
2 1S9D - GDP C10 H15 N5 O11 P2 c1nc2c(n1[....
3 1R8Q - G3D C10 H16 N5 O14 P3 c1nc2c(n1[....
4 2R09 - 4IP C6 H16 O18 P4 [C@H]1([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 : 2R09; Ligand: 4IP; Similar sites found with APoc: 147
This union binding pocket(no: 1) in the query (biounit: 2r09.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 3BJK CIT None
2 2J4K U5P 1.32743
3 2ZRU FMN 1.44092
4 4O1M NAD 1.5873
5 2PTR 2SA 1.72911
6 2D3M COA 1.72911
7 2Z49 AMG 2.01729
8 4QYS PLP SEP 2.01729
9 2Z48 NGA 2.01729
10 6F5W KG1 2.01729
11 2XGT NSS 2.01729
12 3WQT ANP 2.01729
13 2QFY AKG 2.01729
14 4BLW AMP 2.07612
15 3B8I OXL 2.09059
16 3NOJ PYR 2.10084
17 4EHU ANP 2.17391
18 5CPR SAM 2.23881
19 5XH2 NPO 2.29008
20 3OZV FAD 2.30548
21 3OZV ECN 2.30548
22 4DQL FAD 2.30548
23 4DQL NAP 2.30548
24 2V6G NAP 2.30548
25 5W8Q BU4 2.30548
26 5HCY 60D 2.41692
27 4C2V YJA 2.45614
28 6EL3 NAP 2.59366
29 5GXU FAD 2.65625
30 3UDG TMP 2.65781
31 4QIJ 1HA 2.69461
32 4MOB COA 2.71084
33 4WUJ FMN 2.72109
34 2E5A LAQ 2.88184
35 2GJP MAL 2.88184
36 1H3F TYE 2.88184
37 1GQG DCD 2.88184
38 1UNB PN1 2.89389
39 1UNB AKG 2.89389
40 1EE0 CAA 3.17003
41 5AB7 MLC 3.17003
42 3ZDS OMD 3.17003
43 2OWZ F6P 3.17003
44 2EB5 OXL 3.37079
45 4BR5 ANP 3.45821
46 4GCZ FMN 3.45821
47 2QCS ANP 3.45821
48 3FHI ANP 3.45821
49 4Z0G 5GP 3.45821
50 1S7G APR 3.55731
51 2VAP GDP 3.7464
52 5WGR PM7 3.7464
53 3GE7 AFQ 3.7464
54 1BGV GLU 3.7464
55 6DZN AE3 3.75587
56 5FLJ QUE 3.76344
57 3P7N FMN 3.87597
58 2CUN 3PG 3.90244
59 3LL5 ADP 4.01606
60 3LL5 IPE 4.01606
61 2IV2 MGD 4.03458
62 4G1V FAD 4.03458
63 3E9I XAH 4.03458
64 5DEY 59T 4.0404
65 4IPH 1FJ 4.06504
66 1DQX BMP 4.11985
67 4R38 RBF 4.28571
68 3SJK LYS PRO VAL LEU ARG THR ALA 4.32277
69 1I1E DM2 4.61095
70 4BVA T3 4.77612
71 4ZUL UN1 4.89914
72 2Q2V NAD 4.89914
73 3ABI NAD 4.89914
74 3VRY B43 4.89914
75 3BOS CDP 4.95868
76 4G31 0WH 5.01672
77 3T3C 017 5.05051
78 5N87 N66 5.11182
79 2WLG SOP 5.11628
80 5YSS NAD 5.18732
81 1A78 TDG 5.22388
82 2YAK OSV 5.26316
83 2JAP NDP 5.26316
84 5KVM THR TYR PHE ALA VAL LEU MET VAL SER 5.26316
85 6HOY TSN 5.29801
86 6HOY AR6 5.29801
87 4KBA 1QM 5.43807
88 1UA4 GLC 5.4755
89 1UA4 BGC 5.4755
90 4BUY F37 5.4755
91 5ESO TDP 5.76369
92 5ESO ISC 5.76369
93 4K49 HFQ 5.88235
94 1SLT NDG GAL 5.97015
95 4EES FMN 6.08696
96 4C5N ACP 6.15942
97 3TN7 NJP 6.22568
98 3SAO DBH 6.25
99 5A5W GUO 6.32411
100 2ZUX RAM 6.34006
101 5Y72 DST 6.34006
102 2RKV ZBA 6.43016
103 2RKV COA 6.43016
104 5XK9 GST 6.46552
105 5XK9 DMA 6.46552
106 6C1S EFV 6.62824
107 5EOU ATP 6.72043
108 5MLR GRQ 6.91643
109 5MLR NAP 6.91643
110 5XKT GNP 7
111 5C9P FUC 7.20461
112 3QLM PLM 7.25806
113 3KH5 ADP 7.5
114 4HI0 GDP 7.53769
115 3GNE FLC 7.53968
116 2Z6C FMN 7.75194
117 2R75 01G 7.98817
118 3O0G 3O0 8.05369
119 4M1U A2G MBG 8.57143
120 2V1O COA 8.60927
121 3Q60 ATP 8.64553
122 2FTB OLA 8.8
123 5A0R ACE GLU VAL ASN PRO 9.09091
124 3PVW QRX 9.2219
125 2RC5 FAD 9.55414
126 4MVK ACE VAL PHE PHE ALA GLU ASP NH2 9.57447
127 1W1G 4PT 9.93377
128 5NWD 9C8 10.2041
129 2BOS GLA GAL GLC 10.2941
130 2BOS GLA GAL 10.2941
131 6GNO XDI 10.3704
132 3WUD GLC GAL 11.0294
133 2ZMF CMP 11.1111
134 1BC5 ACE ASN TRP GLU THR PHE 11.1524
135 5UKL SIX 11.2392
136 6H39 FGY 11.6162
137 2D1K ATP 12.5
138 2Z6D FMN 13.0769
139 1GPM AMP 13.5447
140 1LSH PLD 14.9856
141 2QO4 CHD 16.6667
142 1HBK COA 16.8539
143 6GBV FMN 19.863
144 1B55 4IP 27.2189
145 1FAO 4IP 31.746
146 1UPR 4IP 34.9594
147 1UNQ 4IP 44
Pocket No.: 2; Query (leader) PDB : 2R09; Ligand: 4IP; Similar sites found with APoc: 33
This union binding pocket(no: 2) in the query (biounit: 2r09.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
1 3PE2 E1B 0.890208
2 3E7S AT2 1.44092
3 1W5F G2P 1.44092
4 4EYG VNL 2.01729
5 6E1Q CFA 2.01729
6 1IA9 ANP 2.14286
7 4OYA 1VE 2.30548
8 1PDZ PGA 2.30548
9 1MJT ITU 2.30548
10 5KBZ 3B2 2.30548
11 2RHO GSP 2.46154
12 4WOE ADP 2.59366
13 5N5S NAP 2.59366
14 2VWT PYR 2.62172
15 5C5H 4YB 2.86976
16 4DXD GDP 3.0303
17 3SXS PP2 3.35821
18 2IHK CSF 3.45821
19 4ONA UW1 3.45821
20 1S7G NAD 3.55731
21 2Q1W NAD 3.6036
22 2CYE COA 4.51128
23 4B0T ADP 4.61095
24 2I8T GDD 4.79042
25 3S43 478 5.05051
26 1W6O LAT 5.22388
27 2PR5 FMN 5.30303
28 5W4W 9WG 5.43807
29 4RHE FMN 6.69856
30 4TXJ THM 7.43243
31 1KGI T4A 11.0236
32 1V3S ATP 13.7931
33 5FIT AP2 24.4898
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