Structure of PDB 8pmi Chain A Binding Site BS01

Receptor Information
>8pmi Chain A (length=408) Species: 39946 (Oryza sativa Indica Group) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YFLWPTSNLQHCAAEGRANYFGNLQKGLLPRHPGRLPKGQQANSLLDLMT
IRAFHSKILRRFSLGTAVGFRIRKGDLTDIPAILVFVARKVHKKWLNPAQ
CLPAILEGPGGVWCDVDVVEFSYYGAPAQTPKEQMFSELVDKLCGSDECI
GSGSQVASHETFGTLGAIVKRRTGNKQVGFLTNRHVAVDLDYPNQKMFHP
LPPNLGPGVYLGAVERATSFITDDVWYGIYAGTNPETFVRADGAFIPFAD
DFDISTVTTVVRGVGDIGDVKVIDLQCPLNSLIGRQVCKVGRSSGHTTGT
VMAYALEYNDEKGICFFTDILVVGENRQTFDLEGDSGSLIILTSQDGEKP
RPIGIIWGGTANRGRLKLTSDHGPENWTSGVDLGRLLDRLELDIIITNES
LQDAVQQQ
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 chain8pmi Chain A 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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PDB8pmi The catalytic triad of rice NARROW LEAF1 involves H234
Resolution2.83 Å
Binding residue
(original residue number in PDB)		R120 I121 R122 K123 V136 K139 V140 H141 K142 L145 L151 D166 V167
Binding residue
(residue number reindexed from 1)		R71 I72 R73 K74 V87 K90 V91 H92 K93 L96 L102 D117 V118
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:8pmi, PDBe:8pmi, PDBj:8pmi
PDBsum8pmi
PubMed38600265
UniProtB4XT64|NAL1_ORYSJ Protein NARROW LEAF 1 (Gene Name=NAL1)

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