Structure of PDB 1cnf Chain A Binding Site BS02

Receptor Information
>1cnf Chain A (length=260) Species: 4577 (Zea mays) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GRIHCRLVAKKELSRDVRLFRFSLPSPDQVLGLPIGKHIFVCATIEGKLC
MRAYTPTSMVDEIGHFDLLVKVYFKNEHPKFPNGGLMTQYLDSLPVGSYI
DVKGPLGHVEYTGRGSFVINGKQRNARRLAMICGGSGITPMYQIIQAVLR
DQPEDHTEMHLVYANRTEDDILLRDELDRWAAEYPDRLKVWYVIDQVKRP
EEGWKYSVGFVTEAVLREHVPEGGDDTLALACGPPPMIQFAISPNLEKMK
YDMANSFVVF
Ligand information
Ligand IDADP
InChIInChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain1cnf Chain A Residue 272 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1cnf Structural studies on corn nitrate reductase: refined structure of the cytochrome b reductase fragment at 2.5 A, its ADP complex and an active-site mutant and modeling of the cytochrome b domain.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		K81 N175 P244 P246 M247 F250 A251
Binding residue
(residue number reindexed from 1)		K71 N165 P234 P236 M237 F240 A241
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) H48 Y64 T65 C242
Catalytic site (residue number reindexed from 1) H38 Y54 T55 C232
Enzyme Commision number 1.7.1.1: nitrate reductase (NADH).
Gene Ontology
Molecular Function
GO:0016491 oxidoreductase activity

View graph for
Molecular Function
External links
PDB RCSB:1cnf, PDBe:1cnf, PDBj:1cnf
PDBsum1cnf
PubMed7760334
UniProtP17571|NIA1_MAIZE Nitrate reductase [NADH] 1 (Fragment) (Gene Name=NNR1)

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