Structure of PDB 3orf Chain B Binding Site BS01

Receptor Information
>3orf Chain B (length=230) Species: 44689 (Dictyostelium discoideum) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SKNILVLGGSGALGAEVVKFFKSKSWNTISIDFRENPNADHSFTIKDSGE
EEIKSVIEKINSKSIKVDTFVCAAGGWSGGNASSDEFLKSVKGMIDMNLY
SAFASAHIGAKLLNQGGLFVLTGASAALNRTSGMIAYGATKAATHHIIKD
LASENGGLPAGSTSLGILPVTLDTPTNRKYMSDANFDDWTPLSEVAEKLF
EWSTNSDSRPTNGSLVKFETKSKVTTWTNL
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 chain3orf Chain B Residue 902 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3orf Structural insights into the dual substrate specificities of mammalian and Dictyostelium dihydropteridine reductases toward two stereoisomers of quinonoid dihydrobiopterin
Resolution2.16 Å
Binding residue
(original residue number in PDB)		G12 A13 L14 D33 F34 R35 S49 A74 A75 G76 M98 S102 T123 Y138 K142 P170 L173 N178
Binding residue
(residue number reindexed from 1)		G11 A12 L13 D32 F33 R34 S48 A73 A74 G75 M97 S101 T122 Y137 K141 P169 L172 N177
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) F21 W27 F44 K47 D48 S49 L114 Y138 K142
Catalytic site (residue number reindexed from 1) F20 W26 F43 K46 D47 S48 L113 Y137 K141
Enzyme Commision number 1.5.1.34: 6,7-dihydropteridine reductase.
Gene Ontology
Molecular Function
GO:0004155 6,7-dihydropteridine reductase activity
GO:0016491 oxidoreductase activity
GO:0042802 identical protein binding
GO:0051287 NAD binding
GO:0070402 NADPH binding
GO:0070404 NADH binding
Biological Process
GO:0006559 L-phenylalanine catabolic process
GO:0006729 tetrahydrobiopterin biosynthetic process
GO:0006979 response to oxidative stress
Cellular Component
GO:0005737 cytoplasm
GO:0045335 phagocytic vesicle

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3orf, PDBe:3orf, PDBj:3orf
PDBsum3orf
PubMed21819985
UniProtQ86A17|DHPR_DICDI Dihydropteridine reductase (Gene Name=qdpr)

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