Structure of PDB 1nup Chain A Binding Site BS01

Receptor Information
>1nup Chain A (length=213) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRIPVVLLACGSFNPITNMHLRMFEVARDHLHQTGMYQVIQGIISPVNDT
YGKKDLAASHHRVAMARLALQTSDWIRVDPWESEQAQWMETVKVLRHHHS
KLLAVPELKLLCGADVLKTFQTPNLWKDAHIQEIVEKFGLVCVGRVSHDP
KGYIAESPILRMHQHNIHLAKEPVQNEISATYIRRALGQGQSVKYLIPDA
VITYIKDHGLYTK
Ligand information
Ligand IDNMN
InChIInChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/p+1/t7-,8-,9-,11-/m1/s1
InChIKeyDAYLJWODMCOQEW-TURQNECASA-O
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)N
ACDLabs 10.04O=C(c1ccc[n+](c1)C2OC(C(O)C2O)COP(=O)(O)O)N
FormulaC11 H16 N2 O8 P
NameBETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE;
NICOTINAMIDE MONONUCLEOTIDE
ChEMBL
DrugBank
ZINCZINC000004228273
PDB chain1nup Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1nup STRUCTURAL CHARACTERIZATION OF A HUMAN CYTOSOLIC NMN/NaMN ADENYLYLTRANSFERASE AND IMPLICATION IN HUMAN NAD BIOSYNTHESIS
Resolution1.9 Å
Binding residue
(original residue number in PDB)		C12 G13 Y53 W90 E92 T93 L147 W148
Binding residue
(residue number reindexed from 1)		C10 G11 Y51 W88 E90 T91 L125 W126
Annotation score3
Enzymatic activity
Enzyme Commision number 2.7.7.1: nicotinamide-nucleotide adenylyltransferase.
2.7.7.18: nicotinate-nucleotide adenylyltransferase.
Gene Ontology
Molecular Function
GO:0000309 nicotinamide-nucleotide adenylyltransferase activity
GO:0003824 catalytic activity
GO:0004515 nicotinate-nucleotide adenylyltransferase activity
GO:0005524 ATP binding
GO:0016779 nucleotidyltransferase activity
GO:0070566 adenylyltransferase activity
Biological Process
GO:0009058 biosynthetic process
GO:0009165 nucleotide biosynthetic process
GO:0009435 NAD biosynthetic process
GO:0009611 response to wounding
GO:0019363 pyridine nucleotide biosynthetic process
GO:0034612 response to tumor necrosis factor
Cellular Component
GO:0005739 mitochondrion
GO:0005759 mitochondrial matrix
GO:0030424 axon
GO:0043025 neuronal cell body

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1nup, PDBe:1nup, PDBj:1nup
PDBsum1nup
PubMed12574164
UniProtQ96T66|NMNA3_HUMAN Nicotinamide/nicotinic acid mononucleotide adenylyltransferase 3 (Gene Name=NMNAT3)

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