Receptor
PDB id Resolution Class Description Source Keywords
4C81 1.56 Å EC: 4.6.1.12 ISPF (PLASMODIUM FALCIPARUM) CDP COMPLEX PLASMODIUM FALCIPARUM LYASE
Ref.: CRYSTAL STRUCTURES OF ISPF FROM PLASMODIUM FALCIPAR BURKHOLDERIA CENOCEPACIA: COMPARISONS INFORM ANTIMI DRUG TARGET ASSESSMENT. BMC STRUCT.BIOL. V. 14 1 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:1247;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
CL A:1244;
A:1245;
A:1246;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
35.453 Cl [Cl-]
ZN A:1240;
A:1241;
Part of Protein;
Part of Protein;
none;
none;
submit data
65.409 Zn [Zn+2...
CDP A:1242;
Valid;
none;
submit data
403.176 C9 H15 N3 O11 P2 C1=CN...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4C81 1.56 Å EC: 4.6.1.12 ISPF (PLASMODIUM FALCIPARUM) CDP COMPLEX PLASMODIUM FALCIPARUM LYASE
Ref.: CRYSTAL STRUCTURES OF ISPF FROM PLASMODIUM FALCIPAR BURKHOLDERIA CENOCEPACIA: COMPARISONS INFORM ANTIMI DRUG TARGET ASSESSMENT. BMC STRUCT.BIOL. V. 14 1 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 4C81 - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
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 4C81 - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
50% Homology Family (30)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1T0A - FPP C15 H28 O7 P2 CC(=CCC/C(....
2 4C8I - CIT C6 H8 O7 C(C(=O)O)C....
3 4C8G - C5P C9 H14 N3 O8 P C1=CN(C(=O....
4 4C8E - C5P C9 H14 N3 O8 P C1=CN(C(=O....
5 3ERN Kd ~ 40 mM CAR C9 H14 N3 O8 P C1=CN(C(=O....
6 2GZL ic50 = 3 mM 2AA C23 H31 N5 O13 P2 S CN(C)c1ccc....
7 3ELC Kd = 2.02 mM F01 C9 H12 F N3 O5 C1=C(C(=NC....
8 1JY8 - CDI C5 H12 O9 P2 C[C@@]1([C....
9 1GX1 - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
10 1U3L - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
11 1H47 - GPP C10 H20 O7 P2 CC(=CCC/C(....
12 1H48 - CDI C5 H12 O9 P2 C[C@@]1([C....
13 2AMT Kd = 36 uM 1AA C18 H24 N4 O13 P2 c1ccc(c(c1....
14 4C81 - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
15 3IEW - CTP C9 H16 N3 O14 P3 C1=CN(C(=O....
16 3QHD - CTN C9 H13 N3 O5 C1=CN(C(=O....
17 3K2X - I5A C9 H12 I N3 O4 C1=CN(C(=O....
18 3F0G - C5P C9 H14 N3 O8 P C1=CN(C(=O....
19 3IKE - CYT C4 H5 N3 O C1=C(NC(=O....
20 3IEQ - C C9 H14 N3 O8 P C1=CN(C(=O....
21 3IKF - 717 C6 H6 N2 O S c1csc2n1cc....
22 3JVH - HHV C10 H11 N5 O c1cc(cnc1)....
23 3P10 - CTN C9 H13 N3 O5 C1=CN(C(=O....
24 3MBM - CYT C4 H5 N3 O C1=C(NC(=O....
25 3P0Z - CTN C9 H13 N3 O5 C1=CN(C(=O....
26 3K14 - 535 C9 H10 N2 O2 S CCOC(=O)c1....
27 1IV2 - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
28 1IV4 - C5P C9 H14 N3 O8 P C1=CN(C(=O....
29 2PMP - C5P C9 H14 N3 O8 P C1=CN(C(=O....
30 2UZH - CDP C9 H15 N3 O11 P2 C1=CN(C(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CDP; Similar ligands found: 89
No: Ligand ECFP6 Tc MDL keys Tc
1 CDP 1 1
2 CTP 0.895522 1
3 C5P 0.787879 0.985507
4 CAR 0.787879 0.985507
5 C 0.787879 0.985507
6 7XL 0.77027 0.944444
7 C2G 0.74026 0.957747
8 CDC 0.725 0.82716
9 CDP MG 0.712329 0.90411
10 C5G 0.707317 0.944444
11 CDM 0.695122 0.894737
12 CXY 0.678571 0.944444
13 CTN 0.636364 0.857143
14 AR3 0.636364 0.857143
15 1AA 0.619565 0.906667
16 C C 0.607143 0.929577
17 UDP 0.605263 0.942029
18 I5A 0.602941 0.816901
19 YYY 0.582278 0.90411
20 GCQ 0.560976 0.90411
21 C3P 0.56 0.942857
22 MCN 0.557692 0.819277
23 PMT 0.554455 0.85
24 91P 0.553398 0.851852
25 UTP 0.54321 0.942029
26 2AA 0.542857 0.693878
27 16B 0.538462 0.917808
28 CSV 0.536842 0.905405
29 CSQ 0.536842 0.905405
30 DCP 0.535714 0.90411
31 C2P 0.519481 0.957143
32 PCD 0.517857 0.781609
33 FN5 0.509434 0.871795
34 GPC 0.509091 0.819277
35 CSF 0.504587 0.871795
36 DKZ 0.5 0.746667
37 UNP 0.488372 0.915493
38 TKW 0.4875 0.971429
39 G C 0.481818 0.8375
40 5GW 0.477778 0.890411
41 5HM 0.47561 0.958333
42 DC 0.463415 0.890411
43 DCM 0.463415 0.890411
44 U A C C 0.452174 0.846154
45 UPP 0.451613 0.888889
46 UDH 0.451613 0.844156
47 G8D 0.450549 0.907895
48 U5P 0.45 0.927536
49 C5P SIA 0.447368 0.893333
50 UPG 0.446809 0.888889
51 GUD 0.446809 0.888889
52 GDU 0.446809 0.888889
53 660 0.446809 0.876712
54 URM 0.446809 0.876712
55 UFM 0.446809 0.888889
56 8OD 0.445652 0.855263
57 G G G C 0.444444 0.85
58 UPU 0.444444 0.887324
59 4GW 0.443299 0.866667
60 A G C C 0.440678 0.848101
61 DOC 0.439024 0.890411
62 M7G 0.43617 0.829268
63 U2F 0.43299 0.842105
64 UFG 0.43299 0.842105
65 UPF 0.43299 0.842105
66 2KH 0.431818 0.915493
67 G C C C 0.42623 0.860759
68 CG2 0.421053 0.873418
69 A U C C 0.420635 0.835443
70 G3N 0.42 0.890411
71 UDP UDP 0.418605 0.885714
72 UDX 0.418367 0.888889
73 UAD 0.418367 0.888889
74 44P 0.416667 0.902778
75 3UC 0.415842 0.842105
76 M7M 0.412371 0.797619
77 8GT 0.410526 0.907895
78 V12 0.41 0.75
79 UGB 0.41 0.901408
80 USQ 0.41 0.780488
81 UGA 0.41 0.901408
82 DCP MG 0.408602 0.818182
83 UP5 0.405405 0.857143
84 GEO 0.405063 0.783784
85 CH 0.404762 0.942857
86 UDM 0.403846 0.864865
87 H6Y 0.402062 0.855263
88 NVG 0.401961 0.731707
89 CTP C C C C 0.4 0.915493
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4C81; Ligand: CDP; Similar sites found: 109
This union binding pocket(no: 1) in the query (biounit: 4c81.bio1) has 15 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4CO3 ATP 0.00387 0.41122 None
2 1SS4 GSH 0.002097 0.49879 1.30719
3 1SS4 CIT 0.04668 0.44383 1.30719
4 3LTW HLZ 0.001009 0.45896 2.17391
5 4M5P MLA 0.005737 0.45448 2.71739
6 1A8S PPI 0.001616 0.42338 2.71739
7 2V6O FAD 0.01181 0.41346 2.71739
8 4LTN NAI 0.004792 0.41334 2.71739
9 4LTN FMN 0.003825 0.41334 2.71739
10 3B9Z CO2 0.000003959 0.41257 2.71739
11 4N4J HG1 0.003361 0.41191 2.71739
12 1SBZ FMN 0.00352 0.40263 2.71739
13 2BJK NAD 0.001105 0.4409 3.26087
14 3MMR ABH 0.004425 0.41948 3.26087
15 4KS1 2H8 0.00324 0.41597 3.26087
16 2BNE U5P 0.00207 0.41257 3.26087
17 1SAY PYR 0.03197 0.41108 3.26087
18 3CL7 HYN 0.001739 0.4029 3.26087
19 1ZFJ IMP 0.03962 0.40083 3.26087
20 3NOJ PYR 0.0004774 0.46251 3.80435
21 2IMP NAI 0.001795 0.44794 3.80435
22 2EB5 OXL 0.00377 0.43333 3.80435
23 1MVN FMN 0.0009926 0.42927 3.80435
24 4KQL 1SG 0.003353 0.42844 3.80435
25 4AF0 IMP 0.003036 0.42067 3.80435
26 4AAW R84 0.003113 0.42027 3.80435
27 1JA9 NDP 0.009076 0.41563 3.80435
28 4KCT PYR 0.00409 0.41496 3.80435
29 1MVN PCO 0.006252 0.41493 3.80435
30 1PEA ACM 0.02794 0.40494 3.80435
31 1QO0 BMD 0.01993 0.40083 3.80435
32 1GR0 NAD 0.0005322 0.46618 4.34783
33 3K9W 4PS 0.00268 0.44795 4.34783
34 3K9W ADE 0.00268 0.44795 4.34783
35 1O9U ADZ 0.008833 0.4365 4.34783
36 2BLE 5GP 0.003242 0.42757 4.34783
37 1OFH ADP 0.000529 0.42192 4.34783
38 2RDT 2RD 0.006082 0.42114 4.34783
39 2RDT FMN 0.003997 0.42114 4.34783
40 1RM4 NDP 0.009029 0.41062 4.34783
41 2VJJ RAM GLC GAL NAG NAG GLC 0.006489 0.40971 4.34783
42 2EUG URA 0.02028 0.40327 4.34783
43 1DUC DUD 0.001338 0.4003 4.47761
44 4F8L GAL 0.04827 0.41261 4.82759
45 1XE7 GUN 0.01012 0.43351 4.8913
46 1EXB NDP 0.003884 0.4312 4.8913
47 4G1V FAD 0.007798 0.42919 4.8913
48 2FMD MAN MAN 0.0003534 0.41682 4.8913
49 4OYA 1VE 0.02126 0.41276 4.8913
50 1ZK4 AC0 0.016 0.41037 4.8913
51 1ZK4 NAP 0.016 0.41037 4.8913
52 3TA2 AKG 0.002469 0.40392 5.08475
53 1F7K UMP 0.001877 0.40578 5.14706
54 3NGU ADP 0.004088 0.40127 5.29801
55 3MAG 3MA 0.002777 0.47107 5.43478
56 1BDB NAD 0.002466 0.43889 5.43478
57 1XX4 BAM 0.00389 0.42381 5.43478
58 2C7G ODP 0.006798 0.41245 5.43478
59 3QV9 QV7 0.009268 0.41034 5.43478
60 1T26 GBD 0.03271 0.40343 5.43478
61 1T26 NAI 0.03271 0.40343 5.43478
62 1GSA GSH 0.007322 0.40118 5.43478
63 1BTN I3P 0.006115 0.46274 5.66038
64 3FS8 TDR 0.0009793 0.45517 5.97826
65 3K37 BCZ 0.002704 0.43975 5.97826
66 1RZM E4P 0.006044 0.43039 5.97826
67 4MOB COA 0.001659 0.4213 5.97826
68 2XDQ MGX 0.03022 0.40941 5.97826
69 3FSJ D7K 0.01315 0.40935 5.97826
70 4IAE 1DX 0.002525 0.42494 6.52174
71 4TSK NDP 0.004189 0.42188 6.52174
72 3HZS M0E 0.005797 0.40486 6.52174
73 4GQB 0XU 0.000765 0.44645 7.06522
74 3DJL FAD 0.02563 0.40222 7.06522
75 1NXJ TLA 0.0005456 0.40104 7.10383
76 4HGP KDO 0.00444 0.4027 7.22222
77 1FQK ALF 0.009111 0.41573 7.6087
78 1X1T NAD 0.01618 0.40697 7.6087
79 2PN6 GLN 0.001354 0.44903 8
80 4RJK PYR 0.01007 0.45061 8.15217
81 3D2M COA 0.01545 0.41843 8.15217
82 4QN6 LNV 0.002765 0.41226 8.15217
83 2FWP CIT 0.001769 0.41169 8.19672
84 3O03 NAP 0.001589 0.43782 8.69565
85 1H6W SER LEU ASN TYR ILE ILE LYS VAL LYS GLU 0.002269 0.42667 8.69565
86 3MB5 SAM 0.003045 0.42235 8.69565
87 2TOH HBI 0.0006806 0.41651 8.69565
88 3FPZ AHZ 0.01281 0.4142 8.69565
89 3C2O NTM 0.02346 0.40845 8.69565
90 1T0S BML 0.01959 0.41246 9.23913
91 1G41 ADP 0.008599 0.4086 9.23913
92 1Q3Q ANP 0.002934 0.42774 10.8696
93 1OMZ UD2 0.004605 0.4104 10.8696
94 2WR8 SAH 0.002877 0.40936 10.8696
95 1LTH NAD 0.009506 0.40547 11.413
96 3QDT A2G GAL 0.0281 0.40481 11.8881
97 1P4C FMN 0.001998 0.43983 12.5
98 2HMT NAI 0.003443 0.41865 12.5
99 1G8S MET 0.01587 0.4053 13.587
100 2Z1U ATP 0.001926 0.40893 14.1304
101 1FQJ ALF 0.01134 0.40843 14.2857
102 2GGH NLQ 0.0002692 0.44567 14.6739
103 1LDM NAD 0.003879 0.42738 14.6739
104 2P2V CSF 0.001118 0.43852 15.2174
105 4IVG ANP 0.003068 0.42222 16.8478
106 2JE7 XMM 0.001482 0.40848 16.8478
107 3KPE TM3 0.0002775 0.48403 17.9487
108 4HZD COA 0.00113 0.42369 18.4397
109 1UO5 PIH 0.01341 0.44371 23.5294
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