Structure of PDB 8pn1 Chain C Binding Site BS01

Receptor Information
>8pn1 Chain C (length=403) Species: 39947 (Oryza sativa Japonica Group) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NSAAYFLWPTSNLQHCAAEGRANYFGNLQKGLLPRHPGRLPKGQQANSLL
DLMTIRAFHSKILRRFSLGTAVGFRIRKGDLTDIPAILVFVARKVHKKWL
NPAQCLPAILEGPGGVWCDVDVVEFSYYQMFSELVDKLCGSDECIGSGSQ
VASHETFGTLGAIVKRRTGNKQVGFLTNHHVAVDLDYPNQKMFHPLPPNL
GPGVYLGAVERATSFITDDVWYGIYAGTNPETFVRADGAFIPFADDFDIS
TVTTVVRGVGDIGDVKVIDLQCPLNSLIGRQVCKVGRSSGHTTGTVMAYA
LEYNDEKGICFFTDILVVGENRQTFDLEGDSGSLIILTSQDGEKPRPIGI
IWGGTANRGRLKLTSDHGPENWTSGVDLGRLLDRLELDIIITNESLQDAV
QQQ
Ligand information
Ligand IDATP
InChIInChI=1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyZKHQWZAMYRWXGA-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=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[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
FormulaC10 H16 N5 O13 P3
NameADENOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL14249
DrugBankDB00171
ZINCZINC000004261765
PDB chain8pn1 Chain C Residue 1001 [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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PDB8pn1 The catalytic triad of rice NARROW LEAF1 involves H234
Resolution2.4 Å
Binding residue
(original residue number in PDB)		R120 I121 R122 K139 D166
Binding residue
(residue number reindexed from 1)		R75 I76 R77 K94 D121
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:8pn1, PDBe:8pn1, PDBj:8pn1
PDBsum8pn1
PubMed38600265
UniProtB4XT64|NAL1_ORYSJ Protein NARROW LEAF 1 (Gene Name=NAL1)

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