Structure of PDB 1rz1 Chain E Binding Site BS02

Receptor Information
>1rz1 Chain E (length=153) Species: 1426 (Parageobacillus thermoglucosidasius) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDDRLFRNAMGKFATGVTVITTELNGAVHGMTANAFMSVSLNPKLVLVSI
GEKAKMLEKIQQSKKYAVNILSQDQKVLSMNFAGQLEKPVDVQFEELGGL
PVIKDALAQISCQVVNEVQAGDHTLFIGEVTDIKITEQDPLLFFSGKYHQ
LAQ
Ligand information
Ligand IDNAD
InChIInChI=1S/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyBAWFJGJZGIEFAR-NNYOXOHSSA-N
SMILES
SoftwareSMILES
CACTVS 3.341NC(=O)c1ccc[n+](c1)[C@@H]2O[C@H](CO[P]([O-])(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ccc[n+](c1)[CH]2O[CH](CO[P]([O-])(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)([O-])O[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N
FormulaC21 H27 N7 O14 P2
NameNICOTINAMIDE-ADENINE-DINUCLEOTIDE
ChEMBLCHEMBL1234613
DrugBankDB14128
ZINC
PDB chain1rz1 Chain E Residue 5201 [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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PDB1rz1 Structural Studies on Flavin Reductase PheA2 Reveal Binding of NAD in an Unusual Folded Conformation and Support Novel Mechanism of Action.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		R7 M10 G11 N34 H123 F143
Binding residue
(residue number reindexed from 1)		R7 M10 G11 N34 H123 F143
Annotation score3
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0010181 FMN binding
GO:0016646 oxidoreductase activity, acting on the CH-NH group of donors, NAD or NADP as acceptor
GO:0042602 riboflavin reductase (NADPH) activity
Biological Process
GO:0006208 pyrimidine nucleobase catabolic process

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Molecular Function
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Biological Process
External links
PDB RCSB:1rz1, PDBe:1rz1, PDBj:1rz1
PDBsum1rz1
PubMed14703520
UniProtQ9LAG2

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