Structure of PDB 6mvk Chain B Binding Site BS01

Receptor Information
>6mvk Chain B (length=550) Species: 31647 (Hepatitis C virus subtype 1b) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGQRQK
KVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSK
YGYGAKDVRNLSSRAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQPR
KPARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFL
VNTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIK
SLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACR
AAKLQDCTMLVNGDDLVVICESAGVQEDAASLRVFTEAMTRYSAPPGDPP
QPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTP
VNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSI
EPLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRA
RSVRARLLSQGGRAATCGKYLFNWAVKTKLKLTPIPGWFVAGYSGGDIYH
Ligand information
Ligand IDK4J
InChIInChI=1S/C28H23BF2N2O6/c1-32-27(34)25-19-11-18(14-2-3-14)22(12-24(19)39-26(25)15-4-7-17(30)8-5-15)33-23(13-38-28(33)35)16-6-9-20(29(36)37)21(31)10-16/h4-12,14,23,36-37H,2-3,13H2,1H3,(H,32,34)/t23-/m1/s1
InChIKeyPZMMURFIDMHRSQ-HSZRJFAPSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6B(c1ccc(cc1F)[C@H]2COC(=O)N2c3cc4c(cc3C5CC5)c(c(o4)c6ccc(cc6)F)C(=O)NC)(O)O
OpenEye OEToolkits 2.0.6B(c1ccc(cc1F)C2COC(=O)N2c3cc4c(cc3C5CC5)c(c(o4)c6ccc(cc6)F)C(=O)NC)(O)O
CACTVS 3.385CNC(=O)c1c(oc2cc(N3[CH](COC3=O)c4ccc(B(O)O)c(F)c4)c(cc12)C5CC5)c6ccc(F)cc6
ACDLabs 12.01C(c5c4c(cc(N1C(COC1=O)c2cc(F)c(cc2)B(O)O)c(C3CC3)c4)oc5c6ccc(cc6)F)(NC)=O
CACTVS 3.385CNC(=O)c1c(oc2cc(N3[C@H](COC3=O)c4ccc(B(O)O)c(F)c4)c(cc12)C5CC5)c6ccc(F)cc6
FormulaC28 H23 B F2 N2 O6
Name(4-{(4S)-3-[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-2-oxo-1,3-oxazolidin-4-yl}-2-fluorophenyl)boronic acid
ChEMBLCHEMBL4543936
DrugBank
ZINC
PDB chain6mvk Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6mvk Design of N-Benzoxaborole Benzofuran GSK8175-Optimization of Human Pharmacokinetics Inspired by Metabolites of a Failed Clinical HCV Inhibitor.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		R200 L204 L314 N316 D319 V321 I363 S365 C366 S368 L384 M414 Y415 Y448
Binding residue
(residue number reindexed from 1)		R196 L200 L310 N312 D315 V317 I359 S361 C362 S364 L380 M410 Y411 Y444
Annotation score1
Enzymatic activity
Enzyme Commision number 3.4.21.98: hepacivirin.
3.6.1.15: nucleoside-triphosphate phosphatase.
3.6.4.13: RNA helicase.
Gene Ontology
Molecular Function
GO:0003723 RNA binding
GO:0003968 RNA-dependent RNA polymerase activity
Biological Process
GO:0039694 viral RNA genome replication

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Molecular Function
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Biological Process
External links
PDB RCSB:6mvk, PDBe:6mvk, PDBj:6mvk
PDBsum6mvk
PubMed30763090
UniProtQ99AU2

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