Structure of PDB 8v1r Chain A Binding Site BS07

Receptor Information

>8v1r Chain A (length=1087) Species: 10306 (Human alphaherpesvirus 1 strain KOS) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GPTQRHTYYSECDEFRFIAPRVLDEDAPPEKRAGVHDGHLKRAPKVYCGG
DERDVLRVGSGGFWPRRSRLWGGVDHAPAGFNPTVTVFHVYDILENVEHA
YGMRAAQFHARFMDAITPTGTVITLLGLTPEGHRVAVHVYGTRQYFYMNK
EEVDRHLQCRAPRDLCERMAAALRESPGASFRGISADHFEAEVVERTDVY
YYETRPALFYRVYVRSGRVLSYLCDNFCPAIKKYEGGVDATTRFILDNPG
FVTFGWYRLKPGRNNTLAQPRAPMAFGTSSDVEFNCTADNLAIEGGMSDL
PAYKLMCFDIECKAGGEDELAFPVAGHPEDLVIQISCLLYDLSTTALEHV
LLFSLGSCDLPESHLNELAARGLPTPVVLEFDSEFEMLLAFMTLVKQYGP
EFVTGYNIINFDWPFLLAKLTDIYKVPLDGYGRMNGRGVFRVWDIGQSHF
QKRSKIKVNGMVNIDMYGIITDKIKLSSYKLNAVAEAVLKDKKKDLSYRD
IPAYYATGPAQRGVIGEYCIQDSLLVGQLFFKFLPHLELSAVARLAGINI
TRTIYDGQQIRVFTCLLRLADQKGFILPDTQGRFRGRHVGYQGARVLDPT
SGFHVNPVVVFDFASLYPSIIQAHNLCFSTLSLRADAVAHLEAGKDYLEI
EVGGRRLFFVKAHVRESLLSILLRDWLAMRKQIRSRIPQSSPEEAVLLDK
QQAAIKVVCNSVYGFTGVQHGLLPCLHVAATVTTIGREMLLATREYVHAR
WAAFEQLLADFPEAADMRAPGPYSMRIIYGDTDSIFVLCRGLTAAGLTAM
GDKMASHISRALFLPPIKLECEKTFTKLLLIAKKKYIGVIYGGKMLIKGV
DLVRKNNCAFINRTSRALVDLLFYDDTVSGAAAALAERPAEEWLARPLPE
GLQAFGAVLVDAHRRITDPERDIQDFVLTAELSRHPRAYTNKRLAHLTVY
YKLMARRAQVPSIKDRIPYVIVAQTREVEETVARLARKLLVSELAEDPAY
AIAHGVALNTDYYFSHLLGAACVTFKALFGNNAKITESLLKRFIPEVWHP
PDDVAARLRAAGFGAVGAGATAEETRRMLHRAFDTLA

Ligand information

Ligand ID

TTP

InChI

InChI=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

InChIKey

NHVNXKFIZYSCEB-XLPZGREQSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	CC1=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 3.341	CC1=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 10.04	O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2O
OpenEye OEToolkits 1.5.0	CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
CACTVS 3.341	CC1=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

Formula

C10 H17 N2 O14 P3

Name

THYMIDINE-5'-TRIPHOSPHATE

PDB chain

8v1r Chain A Residue 1306 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8v1r Viral DNA polymerase structures reveal mechanisms of antiviral drug resistance.
Resolution	2.9 Å
Binding residue (original residue number in PDB)	A719 S720 L721 Y722 R785 K811 N815 D888
Binding residue (residue number reindexed from 1)	A614 S615 L616 Y617 R680 K706 N710 D783
Annotation score	1

External links

PDB	RCSB:8v1r, PDBe:8v1r, PDBj:8v1r
PDBsum	8v1r
PubMed	39197451
UniProt	H9E937

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