Structure of PDB 8i0i Chain E Binding Site BS02

Receptor Information
>8i0i Chain E (length=556) Species: 7227 (Drosophila melanogaster) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MKYILVTGGVISGVGKGVIASSFGTLLKSCGLDVTSIKIDPYINIDAGTF
SPYEHGEVYVLDDGAEVDLDLGNYERFLDVTLHRDNNITTGKIYKLVIEK
ERTGEYLGKTVQVVPHITDAIQEWVERVAQTPVQGSSKPQVCIVELGGTI
GDIEGMPFVEAFRQFQFRVKRENFCLAHVSLVPLPKATGEPKTKPTQSSV
RELRGCGLSPDLIVCRSEKPIGLEVKEKISNFCHVGPDQVICIHDLNSIY
HVPLLMEQNGVIEYLNERLQLNIDMSKRTKCLQQWRDLARRTETVRREVC
IAVVGKYTKFTDSYASVVKALQHAALAVNRKLELVFIESCLLEEETLHSE
PSKYHKEWQKLCDSHGILVPGGFGSRGMEGKIRACQWARENQKPLLGICL
GLQAAVIEFARNKLGLKDANTTEIDPNTANALVIDMPEHHTGQLGGTMRL
GKRITVFSDGPSVIRQLYGNPKSVQERHRHRYEVNPKYVHLLEEQGMRFV
GTDVDKTRMEIIELSGHPYFVATQYHPEYLSRPLKPSPPFLGLILASVDR
LNQYIQ
Ligand information
Ligand IDDTP
InChIInChI=1S/C10H16N5O12P3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(25-7)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1
InChIKeySUYVUBYJARFZHO-RRKCRQDMSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N
CACTVS 3.341Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P@@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)O3
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O
FormulaC10 H16 N5 O12 P3
Name2'-DEOXYADENOSINE 5'-TRIPHOSPHATE
ChEMBLCHEMBL335538
DrugBankDB03222
ZINCZINC000008215662
PDB chain8i0i Chain E Residue 601 [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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PDB8i0i Structural basis of bifunctional CTP/dCTP synthase
Resolution3.5 Å
Binding residue
(original residue number in PDB)		G13 G15 K16 G17 V18 K38 D70 R216 I249 V252
Binding residue
(residue number reindexed from 1)		G13 G15 K16 G17 V18 K38 D70 R216 I249 V252
Annotation score3
External links
PDB RCSB:8i0i, PDBe:8i0i, PDBj:8i0i
PDBsum8i0i
PubMed
UniProtQ9VUL1|PYRG_DROME CTP synthase (Gene Name=Ctps)

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