Structure of PDB 1i0s Chain A Binding Site BS02

Receptor Information
>1i0s Chain A (length=161) Species: 2234 (Archaeoglobus fulgidus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDVEAFYKISYGLYIVTSESNGRKCGQIANTVFQLTSKPVQIAVCLNKEN
DTHNAVKESGAFGVSVLELETPMEFIGRFGFRKSSEFEKFDGVEYKTGKT
GVPLVTQHAVAVIEAKVVKECDVGTHTLFVGEAVDAEVLKDAEVLTYADY
HLMKKGKTPRT
Ligand information
Ligand IDNAP
InChIInChI=1S/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
InChIKeyXJLXINKUBYWONI-NNYOXOHSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(c[n+](c1)C2C(C(C(O2)COP(=O)([O-])OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)OP(=O)(O)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[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
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[P](O)(O)=O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]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)OP(=O)(O)O)O)O)O)C(=O)N
FormulaC21 H28 N7 O17 P3
NameNADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE;
2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE
ChEMBLCHEMBL295069
DrugBankDB03461
ZINC
PDB chain1i0s Chain A Residue 3000 [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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PDB1i0s Crystal structures of a novel ferric reductase from the hyperthermophilic archaeon Archaeoglobus fulgidus and its complex with NADP+.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		Y7 F81 H126 Y147 Y150 H151 K154
Binding residue
(residue number reindexed from 1)		Y7 F81 H126 Y147 Y150 H151 K154
Annotation score4
Enzymatic activity
Enzyme Commision number 1.16.1.10: ferric-chelate reductase [NAD(P)H].
Gene Ontology
Molecular Function
GO:0000166 nucleotide binding
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity
GO:0016723 oxidoreductase activity, acting on metal ions, NAD or NADP as acceptor
GO:0042602 riboflavin reductase (NADPH) activity
GO:0042803 protein homodimerization activity
GO:0052851 ferric-chelate reductase (NADPH) activity
GO:0140618 ferric-chelate reductase (NADH) activity

View graph for
Molecular Function
External links
PDB RCSB:1i0s, PDBe:1i0s, PDBj:1i0s
PDBsum1i0s
PubMed11525168
UniProtO29428|FERCR_ARCFU Ferric-chelate reductase (NAD(P)H) (Gene Name=feR)

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