Structure of PDB 6mu6 Chain G Binding Site BS01

Receptor Information
>6mu6 Chain G (length=442) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ENLWVTVYYGVPVWKDAETTLFCASDAKAKHNVWATHACVPTDPNPQEIH
LENVTEEFNMWKNNMVEQMHTDIISLWDQSLKPCVKLTPLCVTLQCTNVT
NAITDDMRGELKNCSFNMTTELRDKKQKVYSLFYRLDVVQINNKEYRLIN
CNTSAITQACPKVSFEPIPIHYCAPAGFAILKCKDKKFNGTGPCPSVSTV
QCTHGIKPVVSTQLLLNGSLAEEEVMIRSENITNNAKNILVQFNTPVQIN
CTRPNNNTRKSIRIGPGQAFYATGDIIGDIRQAHCNVSKATWNETLGKVV
KQLRKHFGNNTIIRFANSSGGDLEVTTHSFNCGGEFFYCNTSGLFNSTWI
SNGSNDSITLPCRIKQIINMWQRIGQAMYAPPIQGVIRCVSNITGLILTR
DGTETFRPGGGDMRDNWRSELYKYKVVKIEPLGVAPTRCKRR
Ligand information
Ligand IDJYV
InChIInChI=1S/C33H39N7O3S/c1-38(2)13-8-14-39(3)20-28-37-26(21-44-28)30-31-29(27(43-4)19-36-30)25(18-35-31)32(41)33(42)40-15-11-23(12-16-40)24(17-34)22-9-6-5-7-10-22/h5-7,9-10,18-19,21,23-24,35H,8,11-16,20H2,1-4H3/t24-/m0/s1
InChIKeySZUBSUMMJMHMJF-DEOSSOPVSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COc1cnc(c2csc(CN(C)CCCN(C)C)n2)c3[nH]cc(C(=O)C(=O)N4CCC(CC4)[C@@H](C#N)c5ccccc5)c13
CACTVS 3.385COc1cnc(c2csc(CN(C)CCCN(C)C)n2)c3[nH]cc(C(=O)C(=O)N4CCC(CC4)[CH](C#N)c5ccccc5)c13
OpenEye OEToolkits 2.0.6CN(C)CCCN(C)Cc1nc(cs1)c2c3c(c(c[nH]3)C(=O)C(=O)N4CCC(CC4)C(C#N)c5ccccc5)c(cn2)OC
ACDLabs 12.01C1CC(CCN1C(C(c4c3c(c(c2csc(CN(CCCN(C)C)C)n2)ncc3OC)nc4)=O)=O)C(c5ccccc5)C#N
OpenEye OEToolkits 2.0.6CN(C)CCCN(C)Cc1nc(cs1)c2c3c(c(c[nH]3)C(=O)C(=O)N4CCC(CC4)[C@@H](C#N)c5ccccc5)c(cn2)OC
FormulaC33 H39 N7 O3 S
Name(2R)-{1-[{7-[2-({[3-(dimethylamino)propyl](methyl)amino}methyl)-1,3-thiazol-4-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl}(oxo)acetyl]piperidin-4-yl}(phenyl)acetonitrile
ChEMBLCHEMBL5171580
DrugBank
ZINC
PDB chain6mu6 Chain G Residue 638 [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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PDB6mu6 Lattice engineering enables definition of molecular features allowing for potent small-molecule inhibition of HIV-1 entry.
Resolution2.551 Å
Binding residue
(original residue number in PDB)		I109 W112 D113 L116 V255 S375 F376 Y384 M426 W427 Q432 M434
Binding residue
(residue number reindexed from 1)		I74 W77 D78 L81 V210 S329 F330 Y338 M370 W371 Q376 M378
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:6mu6, PDBe:6mu6, PDBj:6mu6
PDBsum6mu6
PubMed30604750
UniProtQ2N0S6

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