Target Information
| Target General Information | Top | |||||
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| Target ID |
T86152
(Former ID: TTDR00895)
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| Target Name |
Bacterial NH(3)-dependent NAD(+) synthetase (Bact nadE)
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| Synonyms |
efg; Nitrogen-regulatory protein; Nicotinamide adenine dinucleotide synthetase; NadE; NAD+ synthetase; NAD+ synthase; NAD(+)-synthetase; NAD synthetase; NAD synthase; Diphosphopyridine nucleotide synthetase
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| Gene Name |
Bact nadE
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| Target Type |
Literature-reported target
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[1] | ||||
| Function |
Catalyzes a keystep in NAD biosynthesis, transforming deamido-NAD into NAD by a two-step reaction.
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| BioChemical Class |
Carbon-nitrogen ligase
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| UniProt ID | ||||||
| Sequence |
MTLQQQIIKALGAKPQINAEEEIRRSVDFLKSYLQTYPFIKSLVLGISGGQDSTLAGKLC
QMAINELRLETGNESLQFIAVRLPYGVQADEQDCQDAIAFIQPDRVLTVNIKGAVLASEQ ALREAGIELSDFVRGNEKARERMKAQYSIAGMTSGVVVGTDHAAEAITGFFTKYGDGGTD INPLYRLNKRQGKQLLAALACPEHLYKKAPTADLEDDRPSLPDEVALGVTYDNIDDYLEG KNVPQQVARTIENWYLKTEHKRRPPITVFDDFWKK 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: Adenosine monophosphate | Ligand Info | |||||
| Structure Description | E.coli NAD Synthetase, AMP.PP | PDB:1WXI | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [3] |
| PDB Sequence |
TLQQQIIKAL
11 GAKPQINAEE21 EIRRSVDFLK31 SYLQTYPFIK41 SLVLGISGGQ51 DSTLAGKLCQ 61 MAINELRLET71 GNESLQFIAV81 RLPYGVQADE91 QDCQDAIAFI101 QPDRVLTVNI 111 KGAVLASEQA121 LREAGIELSD131 FVRGNEKARE141 RMKAQYSIAG151 MTSGVVVGTD 161 HAAEAITGFF171 TKYGDGGTDI181 NPLYRLNKRQ191 GKQLLAALAC201 PEHLYKKADE 224 VALGVTYDNI234 DDYLEGKNVP244 QQVARTIENW254 YLKTEHKRRP264 PITVFDDFWK 274 K
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LEU45
4.169
GLY46
2.676
ILE47
3.120
SER48
3.503
ASP52
4.447
SER53
3.608
VAL81
3.724
ARG82
3.204
LEU83
3.308
PRO84
4.577
GLN88
3.117
PHE132
3.971
ASN136
3.551
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Diphosphate | Ligand Info | |||||
| Structure Description | E.coli NAD Synthetase, AMP.PP | PDB:1WXI | ||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [3] |
| PDB Sequence |
TLQQQIIKAL
11 GAKPQINAEE21 EIRRSVDFLK31 SYLQTYPFIK41 SLVLGISGGQ51 DSTLAGKLCQ 61 MAINELRLET71 GNESLQFIAV81 RLPYGVQADE91 QDCQDAIAFI101 QPDRVLTVNI 111 KGAVLASEQA121 LREAGIELSD131 FVRGNEKARE141 RMKAQYSIAG151 MTSGVVVGTD 161 HAAEAITGFF171 TKYGDGGTDI181 NPLYRLNKRQ191 GKQLLAALAC201 PEHLYKKADE 224 VALGVTYDNI234 DDYLEGKNVP244 QQVARTIENW254 YLKTEHKRRP264 PITVFDDFWK 274 K
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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 | Structures of Escherichia coli NAD synthetase with substrates and products reveal mechanistic rearrangements. J Biol Chem. 2005 Apr 15;280(15):15131-40. | |||||
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