Structure of PDB 1ki8 Chain A Binding Site BS01

Receptor Information
>1ki8 Chain A (length=304) Species: 10299 (Human alphaherpesvirus 1 strain 17) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MPTLLRVYIDGPHGMGKTTTTQLLVADIVYVPEPMTYWRVLGASETIANI
YTTQHRLDQGEISAGDAAVVMTSAQITMGMPYAVTDAVLAPHIGGEAGSA
PPPALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLPGTN
IVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQCG
GSWREDWGQPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLR
SMHVFILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICDLARTFAR
EMGE
Ligand information
Ligand IDBVD
InChIInChI=1S/C11H13BrN2O5/c12-2-1-6-4-14(11(18)13-10(6)17)9-3-7(16)8(5-15)19-9/h1-2,4,7-9,15-16H,3,5H2,(H,13,17,18)/b2-1+/t7-,8+,9+/m0/s1
InChIKeyODZBBRURCPAEIQ-PIXDULNESA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(\C=C\Br)C(=O)NC2=O
CACTVS 3.341OC[CH]1O[CH](C[CH]1O)N2C=C(C=CBr)C(=O)NC2=O
OpenEye OEToolkits 1.5.0C1C(C(OC1N2C=C(C(=O)NC2=O)C=CBr)CO)O
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)\C=C\Br)CO)O
ACDLabs 10.04Br[C@H]=CC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2)CO
FormulaC11 H13 Br N2 O5
Name5-BROMOVINYLDEOXYURIDINE
ChEMBLCHEMBL31634
DrugBankDB03312
ZINCZINC000003653378
PDB chain1ki8 Chain A Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1ki8 Exploring the active site of herpes simplex virus type-1 thymidine kinase by X-ray crystallography of complexes with aciclovir and other ligands.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		H58 E83 I97 Y101 Q125 M128 Y132 R163 A168 Y172 R222 E225
Binding residue
(residue number reindexed from 1)		H13 E33 I47 Y51 Q75 M78 Y82 R111 A116 Y120 R170 E173
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) K62 E83 D162 R163 R220 R222 E225
Catalytic site (residue number reindexed from 1) K17 E33 D110 R111 R168 R170 E173
Enzyme Commision number 2.7.1.21: thymidine kinase.
Gene Ontology
Molecular Function
GO:0004797 thymidine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006230 TMP biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:1ki8, PDBe:1ki8, PDBj:1ki8
PDBsum1ki8
PubMed9715911
UniProtP0DTH5|KITH_HHV11 Thymidine kinase (Gene Name=TK)

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