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Structure of PDB 1dhr Chain A Binding Site BS01

Receptor Information

>1dhr Chain A (length=236) Species: 10116 (Rattus norvegicus)

EARRVLVYGGRGALGSRCVQAFRARNWWVASIDVVENEEASASVIVKMTD
SFTEQADQVTAEVGKLLGDQKVDAILCVAGGWAGGNAKSKSLFKNCDLMW
KQSIWTSTISSHLATKHLKEGGLLTLAGAKAALDGTPGMIGYGMAKGAVH
QLCQSLAGKNSGMPSGAAAIAVLPVTLDTPMNRKSMPEADFSSWTPLEFL
VETFHDWITGNKRPNSGSLIQVVTTDGKTELTPAYF

Ligand information

• Ligand ID: NAD
• InChI: InChI=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
• InChIKey: BAWFJGJZGIEFAR-NNYOXOHSSA-N
• SMILES:
  CACTVS 3.341: NC(=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 1.5.0: c1cc(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 3.341: NC(=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 1.5.0: c1cc(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
• Formula: C21 H27 N7 O14 P2
• Name: NICOTINAMIDE-ADENINE-DINUCLEOTIDE
• ChEMBL: CHEMBL1234613
• DrugBank: DB14128
• PDB chain: 1dhr Chain A Residue 241

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1dhr Crystal structure of rat liver dihydropteridine reductase.
• Resolution: 2.3 Å
• Binding residue (original residue number in PDB): Y12 G16 A17 L18 D37 V50 V82 A83 G84 Q106 T110 A131 Y146 V179 T180 L181 N186
• Binding residue (residue number reindexed from 1): Y8 G12 A13 L14 D33 V46 V78 A79 G80 Q102 T106 A127 Y142 V175 T176 L177 N182
• Annotation score: 4

Enzymatic activity

• Catalytic site (original residue number in PDB): Y146 K150
• Catalytic site (residue number reindexed from 1): Y142 K146
• 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:0070402 NADPH binding
• GO:0070404 NADH binding

Biological Process

• GO:0001889 liver development
• GO:0006559 L-phenylalanine catabolic process
• GO:0006729 tetrahydrobiopterin biosynthetic process
• GO:0010044 response to aluminum ion
• GO:0010288 response to lead ion
• GO:0033762 response to glucagon
• GO:0071466 cellular response to xenobiotic stimulus

Cellular Component

• GO:0005737 cytoplasm

External links

• PDB: RCSB:1dhr, PDBe:1dhr, PDBj:1dhr
• PDBsum: 1dhr
• PubMed: 1631094
• UniProt: P11348|DHPR_RAT Dihydropteridine reductase (Gene Name=Qdpr)

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