Target Information
| Target General Information | Top | |||||
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| Target ID |
T89054
(Former ID: TTDR00113)
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| Target Name |
Plasmodium Adenylosuccinate synthetase (Malaria Adss)
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| Synonyms |
IMP--aspartate ligase; Adenylosuccinate synthase; AdSS; AMPSase
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| Gene Name |
Malaria Adss
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| Target Type |
Clinical trial target
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[1] | ||||
| Function |
Plays an important role in the salvage pathway for purine nucleotide biosynthesis. Catalyzes the first committed step in the biosynthesis of AMP from IMP.
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| BioChemical Class |
Carbon-nitrogen ligase
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| UniProt ID | ||||||
| EC Number |
EC 6.3.4.4
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| Sequence |
MNIFDHQIKNVDKGNVVAILGAQWGDEGKGKIIDMLSEYSDITCRFNGGANAGHTISVND
KKYALHLLPCGVLYDNNISVLGNGMVIHVKSLMEEIESVGGKLLDRLYLSNKAHILFDIH QIIDSIQETKKLKEGKQIGTTKRGIGPCYSTKASRIGIRLGTLKNFENFKNMYSKLIDHL MDLYNITEYDKEKELNLFYNYHIKLRDRIVDVISFMNTNLENNKKVLIEGANAAMLDIDF GTYPYVTSSCTTVGGVFSGLGIHHKKLNLVVGVVKSYLTRVGCGPFLTELNNDVGQYLRE KGHEYGTTTKRPRRCGWLDIPMLLYVKCINSIDMINLTKLDVLSGLEEILLCVNFKNKKT GELLEKGCYPVEEEISEEYEPVYEKFSGWKEDISTCNEFDELPENAKKYILAIEKYLKTP IVWIGVGPNRKNMIVKKNFNLN Click to Show/Hide
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| 3D Structure | Click to Show 3D Structure of This Target | PDB | ||||
| Drug Binding Sites of Target | Top | |||||
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| Ligand Name: 6-Cl-IMP | Ligand Info | |||||
| Structure Description | Structure of fully ligated Adenylosuccinate synthetase from Plasmodium falciparum | PDB:1P9B | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [4] |
| PDB Sequence |
GNVVAILGAQ
23 WGDEGKGKII33 DMLSEYSDIT43 CRFNGGANAG53 HTISVNDKKY63 ALHLLPCGVL 73 YDNNISVLGN83 GMVIHVKSLM93 EEIESVGGKL103 LDRLYLSNKA113 HILFDIHQII 123 DSIQETKKLK133 EGKQIGTTKR143 GIGPCYSTKA153 SRIGIRLGTL163 KNFENFKNMY 173 SKLIDHLMDL183 YNITEYDKEK193 ELNLFYNYHI203 KLRDRIVDVI213 SFMNTNLENN 223 KKVLIEGANA233 AMLDIDFGTY243 PYVTSSCTTV253 GGVFSGLGIH263 HKKLNLVVGV 273 VKSYLTRVGC283 GPFLTELNND293 VGQYLREKGH303 EYGTTTKRPR313 RCGWLDIPML 323 LYVKCINSID333 MINLTKLDVL343 SGLEEILLCV353 NFKNKKTGEL363 LEKGCYPVEE 373 EISEEYEPVY383 EKFSGWKEDI393 STCNEFDELP403 ENAKKYILAI413 EKYLKTPIVW 423 IGVGPNRKNM433 IVKK
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| Ligand Name: 6-O-Phosphoryl Inosine Monophosphate | Ligand Info | |||||
| Structure Description | Structure of fully ligated Adenylosuccinate synthetase from Plasmodium falciparum | PDB:1P9B | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [4] |
| PDB Sequence |
GNVVAILGAQ
23 WGDEGKGKII33 DMLSEYSDIT43 CRFNGGANAG53 HTISVNDKKY63 ALHLLPCGVL 73 YDNNISVLGN83 GMVIHVKSLM93 EEIESVGGKL103 LDRLYLSNKA113 HILFDIHQII 123 DSIQETKKLK133 EGKQIGTTKR143 GIGPCYSTKA153 SRIGIRLGTL163 KNFENFKNMY 173 SKLIDHLMDL183 YNITEYDKEK193 ELNLFYNYHI203 KLRDRIVDVI213 SFMNTNLENN 223 KKVLIEGANA233 AMLDIDFGTY243 PYVTSSCTTV253 GGVFSGLGIH263 HKKLNLVVGV 273 VKSYLTRVGC283 GPFLTELNND293 VGQYLREKGH303 EYGTTTKRPR313 RCGWLDIPML 323 LYVKCINSID333 MINLTKLDVL343 SGLEEILLCV353 NFKNKKTGEL363 LEKGCYPVEE 373 EISEEYEPVY383 EKFSGWKEDI393 STCNEFDELP403 ENAKKYILAI413 EKYLKTPIVW 423 IGVGPNRKNM433 IVKK
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TRP24
3.366
GLY25
3.261
ASP26
2.908
GLU27
4.489
LYS29
2.800
ASN51
2.863
ALA52
3.256
GLY53
2.812
HIS54
2.536
ASP124
4.779
ILE138
4.021
GLY139
3.182
THR140
3.214
THR141
2.703
LYS142
4.210
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| Click to View More Binding Site Information of This Target with Different Ligands | ||||||
| Different Human System Profiles of Target | Top |
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Human Similarity Proteins
of target is determined by comparing the sequence similarity of all human proteins with the target based on BLAST. The similarity proteins for a target are defined as the proteins with E-value < 0.005 and outside the protein families of the target.
A target that has fewer human similarity proteins outside its family is commonly regarded to possess a greater capacity to avoid undesired interactions and thus increase the possibility of finding successful drugs
(Brief Bioinform, 21: 649-662, 2020).
Human Similarity Proteins
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There is no similarity protein (E value < 0.005) for this target
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| Drug Property Profile of Target | Top | |
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| (1) Molecular Weight (mw) based Drug Clustering | (2) Octanol/Water Partition Coefficient (xlogp) based Drug Clustering | |
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| (3) Hydrogen Bond Donor Count (hbonddonor) based Drug Clustering | (4) Hydrogen Bond Acceptor Count (hbondacc) based Drug Clustering | |
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| (5) Rotatable Bond Count (rotbonds) based Drug Clustering | (6) Topological Polar Surface Area (polararea) based Drug Clustering | |
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| "RO5" indicates the cutoff set by lipinski's rule of five; "D123AB" colored in GREEN denotes the no violation of any cutoff in lipinski's rule of five; "D123AB" colored in PURPLE refers to the violation of only one cutoff in lipinski's rule of five; "D123AB" colored in BLACK represents the violation of more than one cutoffs in lipinski's rule of five | ||
| References | Top | |||||
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| REF 1 | Lack of methylthioadenosine phosphorylase expression in mantle cell lymphoma is associated with shorter survival: implications for a potential targeted therapy. Clin Cancer Res. 2006 Jun 15;12(12):3754-61. | |||||
| REF 2 | How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6. | |||||
| REF 3 | High performance liquid chromatography analysis of hypoxanthine metabolism in mouse oocyte-cumulus cell complexes: effects of purine metabolic perturbants. Biol Reprod. 1994 Jun;50(6):1403-12. | |||||
| REF 4 | Crystal structure of fully ligated adenylosuccinate synthetase from Plasmodium falciparum. J Mol Biol. 2004 Jan 30;335(5):1251-64. | |||||
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