Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T86152 | Target Info | |||
| Target Name | Bacterial NH(3)-dependent NAD(+) synthetase (Bact nadE) | ||||
| Synonyms | efg; Nitrogen-regulatory protein; Nicotinamide adenine dinucleotide synthetase; NadE; NAD+ synthetase; NAD+ synthase; NAD(+)-synthetase; NAD synthetase; NAD synthase; Diphosphopyridine nucleotide synthetase | ||||
| Target Type | Literature-reported Target | ||||
| Gene Name | Bact nadE | ||||
| Biochemical Class | Carbon-nitrogen ligase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| 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 | [1] |
| 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 | [1] |
| 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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| Ligand Name: Deamido-NAD | Ligand Info | |||||
| Structure Description | E.coli NAD Synthetase, DND | PDB:1WXG | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [1] |
| PDB Sequence |
TLQQQIIKAL
11 GAKPQINAEE21 EIRRSVDFLK31 SYLQTYPFIK41 SLVLGISGGQ51 DSTLAGKLCQ 61 MAINELRLET71 GNESLQFIAV81 RLPYGVEQDC94 QDAIAFIQPD104 RVLTVNIKGA 114 VLASEQALRE124 AGIELSDFVR134 GNEKARERMK144 AQYSIAGMTS154 GVVVGTDHAA 164 EAITGFFTKY174 GDGGTDINPL184 YRLNKRQGKQ194 LLAALACPEH204 LYKEVALGVT 230 YDNIDDYLEG240 KNVPQQVART250 IENWYLKTEH260 KRRPPITVFD270 DFWKK |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .DND or .DND2 or .DND3 or :3DND;style chemicals stick;color identity;select .A:33 or .A:37 or .A:39 or .A:40 or .A:147 or .A:150 or .A:151 or .A:155 or .A:156 or .A:157 or .A:180; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Nicotinamide-Adenine-Dinucleotide | Ligand Info | |||||
| Structure Description | E.coli NAD Synthetase, NAD | PDB:1WXH | ||||
| Method | X-ray diffraction | Resolution | 1.90 Å | Mutation | No | [1] |
| PDB Sequence |
TLQQQIIKAL
11 GAKPQINAEE21 EIRRSVDFLK31 SYLQTYPFIK41 SLVLGISGGQ51 DSTLAGKLCQ 61 MAINELRLET71 GNESLQFIAV81 RLPYGVEQDC94 QDAIAFIQPD104 RVLTVNIKGA 114 VLASEQALRE124 AGIELSDFVR134 GNEKARERMK144 AQYSIAGMTS154 GVVVGTDHAA 164 EAITGFFTKY174 GDGGTDINPL184 YRLNKRQGKQ194 LLAALACPEH204 LYKEVALGVT 230 YDNIDDYLEG240 KNVPQQVART250 IENWYLKTEH260 KRRPPITVFD270 DFWKK |
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NAD or .NAD2 or .NAD3 or :3NAD;style chemicals stick;color identity;select .A:132 or .A:136 or .A:140 or .A:169 or .A:170 or .A:171 or .A:172 or .A:173 or .A:225 or .A:226 or .A:227 or .A:254 or .A:260 or .A:261 or .A:266; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | 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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