Structure of PDB 8pmg Chain E Binding Site BS01

Receptor Information
>8pmg Chain E (length=388) Species: 39946 (Oryza sativa Indica Group) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YFLWPTSNLQHCAAEGRANYFGNLQPKGQQANSLLDLMTIRAFHSKILRR
FSLGTAVGFRIRKGDLTDIPAILVFVARKVHKKWLNPAQCLPAILEGPGG
VWCDVDVVEFSYEQMFSELVDKLCGSDECIGSGSQVASHETFGTLGAIVK
RRTGNKQVGFLTNRHVAVDLDYPNQKMFHPLPPNLGPGVYLGAVERATSF
ITDDVWYGIYAGTNPETFVRADGAFIPFADDFDISTVTTVVRGVGDIGDV
KVIDLQCPLNSLIGRQVCKVGRSSGHTTGTVMAYALEYNDEKGICFFTDI
LVVGENRQTFDLEGDSGSLIILTSQDGEKPRPIGIIWGGTANRGRLKLTS
DHGPENWTSGVDLGRLLDRLELDIIITNESLQDAVQQQ
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 chain8pmg Chain E 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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PDB8pmg The catalytic triad of rice NARROW LEAF1 involves H234
Resolution3.29 Å
Binding residue
(original residue number in PDB)		R120 I121 R122 K123 K139 V140 H141 K142 L145 L151 D166 V167
Binding residue
(residue number reindexed from 1)		R60 I61 R62 K63 K79 V80 H81 K82 L85 L91 D106 V107
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links
PDB RCSB:8pmg, PDBe:8pmg, PDBj:8pmg
PDBsum8pmg
PubMed38600265
UniProtB4XT64|NAL1_ORYSJ Protein NARROW LEAF 1 (Gene Name=NAL1)

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