Receptor
PDB id Resolution Class Description Source Keywords
4ZEV 1.8 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF PFHAD1 IN COMPLEX WITH MANNOSE-6-PHOSPH PLASMODIUM FALCIPARUM (ISOLATE 3D7) C2 HAD SUGAR PHOSPHATASE HALOACID-DEHALOGENASE MANNOSE-6-PHOSPHATE UNKNOWN FUNCTION
Ref.: CAP-DOMAIN CLOSURE ENABLES DIVERSE SUBSTRATE RECOGN THE C2-TYPE HALOACID DEHALOGENASE-LIKE SUGAR PHOSPH PLASMODIUM FALCIPARUM HAD1 ACTA CRYSTALLOGR.,SECT.D V. 71 1824 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
M6P A:302;
Valid;
none;
submit data
260.136 C6 H13 O9 P C([C@...
MG B:301;
A:301;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
PO4 B:302;
Invalid;
none;
submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4ZEV 1.8 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF PFHAD1 IN COMPLEX WITH MANNOSE-6-PHOSPH PLASMODIUM FALCIPARUM (ISOLATE 3D7) C2 HAD SUGAR PHOSPHATASE HALOACID-DEHALOGENASE MANNOSE-6-PHOSPHATE UNKNOWN FUNCTION
Ref.: CAP-DOMAIN CLOSURE ENABLES DIVERSE SUBSTRATE RECOGN THE C2-TYPE HALOACID DEHALOGENASE-LIKE SUGAR PHOSPH PLASMODIUM FALCIPARUM HAD1 ACTA CRYSTALLOGR.,SECT.D V. 71 1824 2015
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 4ZEV - M6P C6 H13 O9 P C([C@@H]1[....
2 4ZEW - G6P C6 H13 O9 P C([C@@H]1[....
3 4ZEX - G3H C3 H7 O6 P C([C@H](C=....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 4ZEV - M6P C6 H13 O9 P C([C@@H]1[....
2 4ZEW - G6P C6 H13 O9 P C([C@@H]1[....
3 4ZEX - G3H C3 H7 O6 P C([C@H](C=....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 4ZEV - M6P C6 H13 O9 P C([C@@H]1[....
2 4ZEW - G6P C6 H13 O9 P C([C@@H]1[....
3 4ZEX - G3H C3 H7 O6 P C([C@H](C=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: M6P; Similar ligands found: 52
No: Ligand ECFP6 Tc MDL keys Tc
1 M6P 1 1
2 BG6 1 1
3 G6P 1 1
4 M6D 1 1
5 BGP 1 1
6 A6P 1 1
7 RP5 0.8 0.902439
8 HSX 0.8 0.902439
9 ABF 0.8 0.902439
10 AHG 0.621622 0.795455
11 GLP 0.590909 0.829787
12 4R1 0.590909 0.829787
13 RF5 0.571429 0.8
14 50A 0.571429 0.8
15 4QY 0.55102 0.75
16 BMX 0.55102 0.75
17 16G 0.55102 0.75
18 GRF 0.547619 0.692308
19 NNG 0.530612 0.75
20 1FT 0.517857 0.847826
21 FDQ 0.511111 0.777778
22 G16 0.5 0.951219
23 PRP 0.5 0.880952
24 T6P 0.470588 0.906977
25 D6G 0.468085 0.951219
26 P3M 0.466667 0.906977
27 GLA 0.461538 0.675
28 GIV 0.461538 0.675
29 WOO 0.461538 0.675
30 GLC 0.461538 0.675
31 ALL 0.461538 0.675
32 BGC 0.461538 0.675
33 GXL 0.461538 0.675
34 GAL 0.461538 0.675
35 BMA 0.461538 0.675
36 MAN 0.461538 0.675
37 GLA BGC 0.45098 0.674419
38 BGC GLA 0.45098 0.674419
39 GLA BMA 0.45098 0.674419
40 LAK 0.45098 0.674419
41 GAL GAL 0.45098 0.674419
42 BMA GLA 0.45098 0.674419
43 MAN BMA 0.45098 0.674419
44 GLA GLC 0.45098 0.674419
45 MLB 0.45098 0.674419
46 N 0.444444 0.777778
47 PPC 0.442308 0.822222
48 GLC GLC GLC 0.433962 0.674419
49 MAN MAN MAN 0.433962 0.674419
50 GLC GLC GLC GLC BGC 0.433962 0.674419
51 GLC GLC GLC GLC GLC BGC 0.433962 0.674419
52 GLC GLC 0.423077 0.707317
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ZEV; Ligand: M6P; Similar sites found: 29
This union binding pocket(no: 1) in the query (biounit: 4zev.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1L5Y BEF 0.000003822 0.42809 1.01351
2 1TE2 PGA 0.0005868 0.4781 2.21239
3 1Z5U CMP 0.005575 0.42756 2.80374
4 1GXS DKA 0.01911 0.4021 2.96296
5 5TE1 7A2 0.0133 0.40415 3.04054
6 1Z4O GL1 0.0008689 0.40358 3.16742
7 5DXI TRE 0.003161 0.42487 3.37838
8 3EF0 ALF 0.0002469 0.40671 3.37838
9 1F8I SIN 0.01659 0.40382 3.37838
10 2YN4 39J 0.001568 0.46016 3.38983
11 1RQL VSO 0.0001019 0.47014 4.11985
12 1K7T NAG GAL 0.01342 0.40513 4.30108
13 5DX9 T6P 0.000007732 0.46737 5.40541
14 5ECP JAA 0.01784 0.41754 5.40541
15 4TR9 38D 0.009735 0.41846 6.41892
16 4WZ8 3W7 0.03524 0.40351 7.43243
17 4AZJ SEP PLP 0.0148 0.40114 8.44595
18 3QFA FAD 0.01687 0.42057 9.48276
19 1L7P SEP 0.0000008165 0.54855 9.95261
20 1L7N ALF 0.00000003052 0.50753 9.95261
21 1L7N AF3 0.00000003992 0.47966 9.95261
22 3ZX4 2M8 0.0006663 0.44469 10.8108
23 3E81 SLB 0.0008008 0.47184 11.5854
24 4FE3 U5P 0.004181 0.41496 12.4579
25 2B1Q TRE 0.01703 0.40326 13.1148
26 4N9I PCG 0.03577 0.40485 13.8095
27 2IDO TMP 0.01131 0.41506 13.9785
28 4ZSI GLP 0.00705 0.40689 16.3743
29 4ZSI 4R1 0.009873 0.40023 16.3743
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