Structure of PDB 8c8j Chain A Binding Site BS03

Receptor Information
>8c8j Chain A (length=698) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLNNLLLNDYWVHNEMKAEIKMFFETNENKDTTYQNLWDAFKAVCRGKFI
ALNANQIDTIKNDKGDITTDPTEIQTTIREYYKHLYANKLENLEEMDTFL
DTYTLPRLNQEEVESLNRPITGSEIVAIINSLPTKKSPGPDGFTAEFYQR
YKEELVPFLLKLFQSIEKEGILPNSFYEASIILIPKPGRDTTKKENFRPI
SLMNIDAKILNKILANRIQQHIKKLIHHDQVGFIPGMQGWFNIRKSINVI
QHINRAKDKNHMIISIDAEKAFDKIQQPFMLKTLNKLGIDGTYFKIIRAI
YDKPTANIILNGQKLEAFPLKTGTRQGCPLSPLLFNIVLEVLARAIRQEK
EIKGIQLGKEEVKLSLFADDMIVYLENPIVSAQNLLKLISNFSKVSGYKI
NVQKSQAFLYTNNRQTESQIMGELPFTIASKRIKYLGIQLTRDVKDLFKE
NYKPLLKEIKEETNKWPCSWVGRINIVKMAILPKVIYRFNAIPIKLPMTF
FTELEKTTLKFIWNQTLPDFKLYYKATVTKTAWYWYQNRDIDQWNRTEPS
YNYLIFDKPEKNGKDSLFNKWCWENWLAICRKLKLDPFLTPYTKINSRWI
KDLNVKPKTIKTLEENLGITIQDIGVGKDFMSKTPKAMATKDKIDKWDLI
KLKSFCTAKETTIRVNRQPTTWEKIFATYSSDKGLISRIYNELKQIYH
Ligand information
Ligand IDTTP
InChIInChI=1S/C10H17N2O14P3/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(24-8)4-23-28(19,20)26-29(21,22)25-27(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,19,20)(H,21,22)(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
InChIKeyNHVNXKFIZYSCEB-XLPZGREQSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O
CACTVS 3.341CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2O
OpenEye OEToolkits 1.5.0CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
CACTVS 3.341CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P@@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O
FormulaC10 H17 N2 O14 P3
NameTHYMIDINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL363559
DrugBankDB02452
ZINCZINC000008215959
PDB chain8c8j Chain A Residue 1102 [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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PDB8c8j Long Interspersed Nuclear Element 1 (LINE-1) reverse transcriptase ternary complex with hybrid duplex and dTTP
Resolution2.1 Å
Binding residue
(original residue number in PDB)		K519 R531 D600 A601 E602 K603 A604 F605 Q659 D702 N734 K737
Binding residue
(residue number reindexed from 1)		K186 R198 D267 A268 E269 K270 A271 F272 Q326 D369 N401 K404
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.49: RNA-directed DNA polymerase.
3.1.21.-
External links
PDB RCSB:8c8j, PDBe:8c8j, PDBj:8c8j
PDBsum8c8j
PubMed38096902
UniProtO00370|LORF2_HUMAN LINE-1 retrotransposable element ORF2 protein

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