Target Information
| Target General Information | Top | |||||
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| Target ID |
T91895
(Former ID: TTDR00354)
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| Target Name |
Bacterial Pantothenate kinase (Bact coaA)
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| Synonyms |
Rts protein; Pantothenic acid kinase; Pantothenate kinase
Click to Show/Hide
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| Gene Name |
Bact coaA
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| Target Type |
Literature-reported target
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[1] | ||||
| Function |
Phosphorylates pantothenate (vitamin B5) to form 4'-phosphopantothenate at the expense of a molecule of adenosine triphosphate (ATP). It is the rate-limiting step in the biosynthesis of CoA.
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| BioChemical Class |
Kinase
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| UniProt ID | ||||||
| EC Number |
EC 2.7.1.33
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| Sequence |
MSIKEQTLMTPYLQFDRNQWAALRDSVPMTLSEDEIARLKGINEDLSLEEVAEIYLPLSR
LLNFYISSNLRRQAVLEQFLGTNGQRIPYIISIAGSVAVGKSTTARVLQALLSRWPEHRR VELITTDGFLHPNQVLKERGLMKKKGFPESYDMHRLVKFVSDLKSGVPNVTAPVYSHLIY DVIPDGDKTVVQPDILILEGLNVLQSGMDYPHDPHHVFVSDFVDFSIYVDAPEDLLQTWY INRFLKFREGAFTDPDSYFHNYAKLTKEEAIKTAMTLWKEINWLNLKQNILPTRERASLI LTKSANHAVEEVRLRK 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: Pantothenic acid | Ligand Info | |||||
| Structure Description | Crystal Structure of E. coli Pantothenate kinase | PDB:1SQ5 | ||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | No | [3] |
| PDB Sequence |
MTPYLQFDRN
1018 QWAALRDMLS1032 EDEIARLKGI1042 NEDLSLEEVA1052 EIYLPLSRLL1062 NFYISSNLRR 1072 QAVLEQFLGT1082 NQRIPYIISI1093 AGSVAVGKST1103 TARVLQALLS1113 RWPEHRRVEL 1123 ITTDGFLHPN1133 QVLKERGLMK1143 KKGFPESYDM1153 HRLVKFVSDL1163 KSGVPNVTAP 1173 VYSHLIYDVI1183 PDGDKTVVPD1194 ILILEGLNVL1204 QSGMDYPHDP1214 HHVFVSDFVD 1224 FSIYVDAPED1234 LLQTWYINRF1244 LKFREGAFTD1254 PDSYFHNYAK1264 LTKEEAIKTA 1274 MTLWKEINWL1284 NLKQNILPTR1294 ERASLILTKS1304 ANHAVEEVRL1314 RK |
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| Ligand Name: Coenzyme A | Ligand Info | |||||
| Structure Description | STRUCTURAL BASIS FOR THE FEEDBACK REGULATION OF ESCHERICHIA COLI PANTOTHENATE KINASE BY COENZYME A | PDB:1ESM | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | Yes | [4] |
| PDB Sequence |
QTLTPYLQFD
16 RNQWAALRDS26 VPTLSEDEIA37 RLKGINEDLS47 LEEVAEIYLP57 LSRLLNFYIS 67 SNLRRQAVLE77 QFLGTNGQRI87 PYIISIAGSV97 AVGKSTTARV107 LQALLSRWPE 117 HRRVELITTD127 GFLHPNQVLK137 ERGLKKKGFP148 ESYDHRLVKF159 VSDLKSGVPN 169 VTAPVYSHLI179 YDVIPDGDKT189 VVQPDILILE199 GLNVLQSGDY210 PHDPHHVFVS 220 DFVDFSIYVD230 APEDLLQTWY240 INRFLKFREG250 AFTDPDSYFH260 NYAKLTKEEA 270 IKTATLWKEI281 NWLNLKQNIL291 PTRERASLIL301 TKSANHAVEE311 VRLRK |
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GLY41
3.381
ILE42
2.847
GLY95
4.843
SER96
4.489
VAL97
3.222
ALA98
3.426
VAL99
4.873
GLY100
4.990
LYS101
3.135
SER102
2.729
THR103
4.638
ARG106
2.555
ASP127
4.871
LEU130
4.407
LYS145
3.318
GLY146
4.250
TYR151
4.501
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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 | The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. | |||||
| REF 2 | How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6. | |||||
| REF 3 | The structure of the pantothenate kinase.ADP.pantothenate ternary complex reveals the relationship between the binding sites for substrate, allosteric regulator, and antimetabolites. J Biol Chem. 2004 Aug 20;279(34):35622-9. | |||||
| REF 4 | Structural basis for the feedback regulation of Escherichia coli pantothenate kinase by coenzyme A. J Biol Chem. 2000 Sep 8;275(36):28093-9. | |||||
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