Structure of PDB 3jay Chain A Binding Site BS04

Receptor Information
>3jay Chain A (length=1057) Species: 110829 (Bombyx mori cypovirus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MWHYTSINNDTRVALDPKPNQIRTITKPNTVPQLGTDYLYTFNSQRRSHT
LRLLGPFQYFNFSETDRGHPLFRLPLKYPSKAIPADELIDNLHSWMRSVH
LLHVRSEDNTLRYNWMLGVYARSTNYTTPVGQLVVNAPAILNYSNPQDAF
NSVFVALGIDYIDIPITNSNIFDDSSTPYNVRIWHAPTMTEVNHILALMR
KSTLVSTHSSWHWNVLHTFHYRSESDMIDHFAAKILEDWRQKEKLDKGAL
VEADRVIQRLIPLSSSTYVQRLAAIGALYPNEFTENVLDLSRLSTALLQL
SDTYYQHANDQLRRLYRRMYNDSRTLYMTQRHQELLLAQITADPNILLYP
YTYIFTTIPTSMNYISNTGQGRIKHSLTVTGATEHDTVADIVLGQTGEDV
ITISMVEPMSIAVEDMYGYVLDTPTRDIWPADEQIEQKGDAVALYDTKTS
RALGMFNNTVRIDDLLSPLLSLVYRTYIKGDTMTMTQGSLDHLTLCAAVD
SDITFVGNRMIAPLPEGYIPKPMHRNNSTMKMLSLYVALKKLENFATNSY
LMAPDTSIILLGAEREPAVNILRRFNRNVSNVRIIGMGDRAVEPNIRVRV
PFPIDKNISADFIICDINSYEDQSFESMFSETISVVTTCASAATRALVKI
NHPSEYMINSVIERLSQLGGVFYHTALLKTASQNPYSYETYIYITPIAAA
VRFPFYSNSAMINRYMTAVADDEMPIIPSIHTVIKGHSNTYSPGLFCGCV
DVQSAPLALSQLKSYCSEATTWRVDSDDNLVNIIARIDPARIALEFRTRS
NTSAYHEYQRYVPNGLGFKVRKTREFRYMHREVTFIHKLMMYALIREQIS
LTENMTQVVSIGGRNLADISVVPLNMKYVVIDPATRIETLTQEKKNIEVQ
SRPFQFDAANMDLENNSIYLFIAVIMNEPNGAATPARMQMDKIRNVATAM
LTRTNCVAYISFYEAGIITRLDQSTAHKTIRVEEGRLKVANYVPVDTLVE
ADVTLMLRDIGITHEIIRPSTPELIDACSNYGIRLGSTGGAVLDVFNHYS
PVIKLVR
Ligand information
Ligand IDGTP
InChIInChI=1S/C10H16N5O14P3/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1
InChIKeyXKMLYUALXHKNFT-UUOKFMHZSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1nc2c(n1[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=C(NC2=O)N
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
CACTVS 3.370NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
ACDLabs 12.01O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3O
FormulaC10 H16 N5 O14 P3
NameGUANOSINE-5'-TRIPHOSPHATE
ChEMBLCHEMBL1233147
DrugBankDB04137
ZINCZINC000060094177
PDB chain3jay Chain A Residue 1104 [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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PDB3jay A putative ATPase mediates RNA transcription and capping in a dsRNA virus.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		R12 Y59 N61 M116 T167 H208 H212 H217 F219 R255
Binding residue
(residue number reindexed from 1)		R12 Y59 N61 M116 T167 H208 H212 H217 F219 R255
Annotation score4
Enzymatic activity
Enzyme Commision number ?
External links