Receptor
PDB id Resolution Class Description Source Keywords
4OFG 2 Å EC: 2.7.11.12 CO-CRYSTAL STRUCTURE OF CARBOXY CGMP BINDING DOMAIN OF PLASM FALCIPARUM PKG WITH CGMP PLASMODIUM FALCIPARUM PHOSPHATE BINDING CASSETTE/CYCLIC GMP BINDING DOMAIN/PKG SERINE/THREONINE KINASE TF2I IRAG CGMP BINDING TRANSFER
Ref.: CRYSTAL STRUCTURES OF THE CARBOXYL CGMP BINDING DOM THE PLASMODIUM FALCIPARUM CGMP-DEPENDENT PROTEIN KI REVEAL A NOVEL CAPPING TRIAD CRUCIAL FOR MEROZOITE PLOS PATHOG. V. 11 04639 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
N2P A:607;
A:603;
A:604;
A:602;
A:605;
A:606;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
102.178 C5 H14 N2 C(CCN...
EOH A:616;
A:612;
A:614;
A:620;
A:617;
A:611;
A:619;
A:622;
A:618;
A:621;
A:615;
A:613;
A:623;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
46.068 C2 H6 O CCO
SO4 A:609;
A:608;
A:610;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
PCG A:601;
Valid;
none;
submit data
345.205 C10 H12 N5 O7 P c1nc2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4OFG 2 Å EC: 2.7.11.12 CO-CRYSTAL STRUCTURE OF CARBOXY CGMP BINDING DOMAIN OF PLASM FALCIPARUM PKG WITH CGMP PLASMODIUM FALCIPARUM PHOSPHATE BINDING CASSETTE/CYCLIC GMP BINDING DOMAIN/PKG SERINE/THREONINE KINASE TF2I IRAG CGMP BINDING TRANSFER
Ref.: CRYSTAL STRUCTURES OF THE CARBOXYL CGMP BINDING DOM THE PLASMODIUM FALCIPARUM CGMP-DEPENDENT PROTEIN KI REVEAL A NOVEL CAPPING TRIAD CRUCIAL FOR MEROZOITE PLOS PATHOG. V. 11 04639 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4OFG - PCG C10 H12 N5 O7 P c1nc2c(n1[....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4OFG - PCG C10 H12 N5 O7 P c1nc2c(n1[....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 3SHR - CMP C10 H12 N5 O6 P c1nc(c2c(n....
2 4OFG - PCG C10 H12 N5 O7 P c1nc2c(n1[....
3 5JD7 - 6JR C18 H16 N5 O7 P c1ccc(cc1)....
4 4KU7 Kd = 12 nM PCG C10 H12 N5 O7 P c1nc2c(n1[....
5 5KJX - CMP C10 H12 N5 O6 P c1nc(c2c(n....
6 5KJZ - PCG C10 H12 N5 O7 P c1nc2c(n1[....
7 5K8S Kd = 6 nM CMP C10 H12 N5 O6 P c1nc(c2c(n....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: PCG; Similar ligands found: 59
No: Ligand ECFP6 Tc MDL keys Tc
1 PCG 1 1
2 35G 1 1
3 C2E 1 0.986111
4 4BW 0.806818 0.986111
5 1YD 0.806818 0.986111
6 5GP 5GP 0.743902 0.945205
7 4UR 0.731959 0.986111
8 6SW 0.627907 0.957747
9 1YC 0.616162 0.958333
10 6J7 0.58427 0.946667
11 2BA 0.534091 0.902778
12 CMP 0.534091 0.888889
13 GMP 0.53012 0.84
14 1SY 0.495575 0.986111
15 SGP 0.483871 0.835443
16 6SZ 0.483871 0.902778
17 3GP 0.478261 0.932432
18 1OR 0.474747 0.729412
19 5GP 0.468085 0.945946
20 G 0.468085 0.945946
21 7CH 0.467391 0.875
22 6SX 0.462366 0.847222
23 6JR 0.457944 0.930556
24 G2R 0.457143 0.897436
25 GPX 0.451923 0.906667
26 GP3 0.44898 0.934211
27 2GP 0.446809 0.92
28 GDP BEF 0.445545 0.8625
29 GDP 0.444444 0.933333
30 GP2 0.444444 0.897436
31 GNH 0.44 0.921053
32 P2G 0.4375 0.893333
33 G2P 0.436893 0.897436
34 GDP MG 0.435644 0.884615
35 ALF 5GP 0.431373 0.851852
36 GTP 0.431373 0.933333
37 GMV 0.431373 0.909091
38 G1R 0.427184 0.921053
39 GCP 0.427184 0.909091
40 GNP 0.423077 0.909091
41 GSP 0.423077 0.886076
42 G3D 0.423077 0.945946
43 GDP AF3 0.420561 0.851852
44 BEF GDP 0.419048 0.851852
45 GTP MG 0.419048 0.884615
46 GCP G 0.415094 0.896104
47 G4P 0.415094 0.945946
48 GAV 0.415094 0.897436
49 P1G 0.414141 0.881579
50 Y9Z 0.410714 0.843373
51 G G 0.409091 0.921053
52 GDP ALF 0.407407 0.851852
53 N6R 0.40708 0.818182
54 N6S 0.40708 0.818182
55 G3A 0.403509 0.934211
56 YGP 0.401786 0.8875
57 G5P 0.4 0.934211
58 0O2 0.4 0.945946
59 GPG 0.4 0.922078
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4OFG; Ligand: PCG; Similar sites found: 128
This union binding pocket(no: 1) in the query (biounit: 4ofg.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1I7A PHE 0.009751 0.40924 None
2 5H2U 1N1 0.009194 0.40757 None
3 4AZP A9M 0.01512 0.40593 None
4 4RL0 3S0 0.004581 0.40461 None
5 4WN5 MVC 0.01669 0.40069 None
6 5JFS 6K0 0.006341 0.44208 1.38889
7 4G31 0WH 0.008157 0.4299 1.38889
8 3ZLR X0B 0.03456 0.40263 1.38889
9 3SXS PP2 0.00202 0.44251 2.08333
10 4YGF AZM 0.005305 0.42076 2.08333
11 5HZ9 5M8 0.01298 0.41486 2.22222
12 5VC5 96M 0.001727 0.45625 2.77778
13 2B9H ADP 0.002831 0.4336 2.77778
14 4B7P 9UN 0.01627 0.42671 2.77778
15 4Q0L V14 0.01562 0.40817 2.77778
16 3TKI S25 0.04712 0.40634 2.77778
17 3THR C2F 0.00233 0.4333 3.47222
18 5DQ8 FLF 0.006256 0.42442 3.47222
19 3E7O 35F 0.009527 0.42408 3.47222
20 3QCQ 3Q0 0.04369 0.42341 3.47222
21 1ZB6 GST 0.02487 0.40218 3.47222
22 1ZB6 DIN 0.02346 0.40218 3.47222
23 3VHE 42Q 0.003273 0.44562 4.16667
24 4ZCW 4NG 0.002406 0.43264 4.16667
25 4CKU P2F 0.009226 0.42841 4.16667
26 2Y6O 1N1 0.005394 0.42413 4.16667
27 2H8H H8H 0.004417 0.42249 4.16667
28 3FGC FMN 0.005689 0.42122 4.16667
29 2JLD AG1 0.01962 0.41086 4.16667
30 1VPV PLM 0.0208 0.40346 4.16667
31 1MGP PLM 0.02215 0.40076 4.16667
32 5JGA 6KC 0.002123 0.45764 4.86111
33 3G5D 1N1 0.006855 0.45191 4.86111
34 3TTC ADP 0.002154 0.44669 4.86111
35 2OFV 242 0.007369 0.43444 4.86111
36 5ESO TDP 0.01216 0.42353 4.86111
37 5ESO ISC 0.01216 0.42353 4.86111
38 4EWH T77 0.01219 0.41484 4.86111
39 5DXT 5H5 0.008157 0.41195 4.86111
40 2EQA AMP 0.01396 0.40912 4.86111
41 4XLI 1N1 0.009509 0.40487 4.86111
42 2V58 LZJ 0.04032 0.40456 4.86111
43 3W8X FAD 0.04533 0.40351 4.86111
44 5A6N U7E 0.01331 0.40189 4.86111
45 5K21 6QF 0.004578 0.40923 4.96454
46 5HQ0 LZ9 0.00223 0.44048 5.55556
47 2WEI VGG 0.002134 0.43274 5.55556
48 2WSA 646 0.03285 0.42982 5.55556
49 2WSA MYA 0.03285 0.42982 5.55556
50 2IO8 ADP 0.01424 0.4072 5.55556
51 5IXH OTP 0.03529 0.40673 5.55556
52 5JKG 6LF 0.0002179 0.5136 6.25
53 1VJY 460 0.002516 0.45398 6.25
54 5ML3 DL3 0.01097 0.42794 6.25
55 2AL2 PEP 0.00251 0.42705 6.25
56 4NFN 2KC 0.003765 0.42361 6.25
57 4GAH 0ET 0.01053 0.41653 6.25
58 1EBG PAH 0.007104 0.41478 6.25
59 3ORK AGS 0.01347 0.40987 6.25
60 1WMA NDP 0.03638 0.40772 6.25
61 1WMA AB3 0.03638 0.40772 6.25
62 3PE2 E1B 0.04523 0.40277 6.25
63 4Z7X 3CX 0.0005349 0.40018 6.25
64 2CYE COA 0.01567 0.40362 6.76692
65 4WHZ 3NL 0.005475 0.45204 6.94444
66 2HK5 1BM 0.009282 0.41113 6.94444
67 5N87 N66 0.02544 0.40737 7.02875
68 3FW3 ETS 0.003278 0.43061 7.63889
69 4USF 6UI 0.005083 0.42876 7.63889
70 2BPM 529 0.0222 0.42053 7.63889
71 4CQE CQE 0.009439 0.41253 7.63889
72 4LOO SB4 0.009445 0.40702 7.63889
73 4F7E 0SH 0.03161 0.40652 7.63889
74 2YAK OSV 0.02548 0.40166 7.63889
75 5LXT ACP 0.002368 0.44297 8.33333
76 4KBA 1QM 0.01172 0.41567 8.33333
77 5W4W 9WG 0.01698 0.4104 8.33333
78 3IX8 TX3 0.01435 0.40998 8.33333
79 3O26 NDP 0.01883 0.4094 8.33333
80 3SXF BK5 0.02313 0.40839 8.33333
81 3V66 D3A 0.03227 0.40698 8.33333
82 5DRB 5FJ 0.01802 0.42356 9.02778
83 2VUT NAD 0.01323 0.40873 9.02778
84 5EYK 5U5 0.001558 0.45842 9.72222
85 4C2V YJA 0.003047 0.44714 9.72222
86 1RE8 BD2 0.008738 0.43978 9.72222
87 5VCV 1N1 0.007027 0.42199 9.72222
88 5HCY 60D 0.04121 0.40323 9.72222
89 4WB6 ATP 0.01975 0.40319 9.72222
90 5IH9 6BF 0.006283 0.43792 10.4167
91 2JDR L20 0.04086 0.41171 10.4167
92 2JDR GLY ARG PRO ARG THR THR SER PHE ALA GLU 0.04086 0.41171 10.4167
93 4HIA FMN 0.02819 0.40512 11.8056
94 4Y8D 49J 0.0009679 0.45333 12.5
95 4WO4 JLS 0.02153 0.41601 13
96 3B1Q NOS 0.02866 0.40963 13.1944
97 5L2J 70E 0.0262 0.42834 13.2653
98 5L2J 6UL 0.02491 0.42834 13.2653
99 2Q7D ANP 0.01678 0.40666 13.8889
100 5FH7 5XL 0.007065 0.40173 14.5161
101 5ODQ 9SB 0.01114 0.41387 15.2778
102 5TO8 7FM 0.02594 0.40997 18.0556
103 1LN1 DLP 0.01832 0.41236 20.1389
104 1IT7 GUN 0.005634 0.40536 20.1389
105 3LA3 2FT 0.001818 0.41119 20.8333
106 4ASE AV9 0.004817 0.43454 24.3056
107 2XKO AKG 0.001382 0.41741 24.3056
108 2XHK AKG 0.002906 0.41221 24.3056
109 4P5Z Q7M 0.004642 0.44678 25
110 4N9I PCG 0.0000000855 0.69666 27.0833
111 2WLG SOP 0.005497 0.45615 27.7778
112 5H5O PCG 0.00004754 0.50895 27.907
113 4MUV PCG 0.00000000024 0.7577 28.8732
114 3KCC CMP 0.000000004142 0.70787 29.8611
115 3CF6 SP1 0.0002134 0.51536 31.25
116 4AVB CMP 0.000000007422 0.68022 32.6389
117 4NVP 7CH 0.02611 0.43333 33.3333
118 4CYD CMP 0.00000003995 0.61082 34.0278
119 3I54 CMP 0.00000008739 0.63879 35.4167
120 3I59 N6S 0.00000009533 0.64385 37.5
121 3I59 N6R 0.000000252 0.62401 37.5
122 3JYY PPV 0.02577 0.40075 38.1944
123 3OF1 CMP 0.0000000007108 0.7093 39.5833
124 5KBF CMP 0.0000000001215 0.76684 41.6667
125 1CX4 CMP 0.000000004083 0.70445 43.0556
126 1NE6 SP1 0.0000000002742 0.75501 45.1389
127 3PNA CMP 0.0000000001007 0.72597 45.1389
128 2QCS ANP 0.01208 0.41363 45.1389
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