Structure of PDB 6mtj Chain G Binding Site BS01

Receptor Information
>6mtj Chain G (length=440) Species: 11676 (Human immunodeficiency virus 1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ENLWVTVYYGVPVWKDAETTLFCASDAKHNVWATHACVPTDPNPQEIHLE
NVTEEFNMWKNNMVEQMHTDIISLWDQSLKPCVKLTPLCVTLQCTNVTNA
ITDDMRGELKNCSFNMTTELRDKKQKVYSLFYRLDVVQINNKEYRLINCN
TSAITQACPKVSFEPIPIHYCAPAGFAILKCKDKKFNGTGPCPSVSTVQC
THGIKPVVSTQLLLNGSLAEEEVMIRSENITNNAKNILVQFNTPVQINCT
RPNNNTRKSIRIGPGQAFYATGDIIGDIRQAHCNVSKATWNETLGKVVKQ
LRKHFGNNTIIRFANSSGGDLEVTTHSFNCGGEFFYCNTSGLFNSTWISN
GSNDSITLPCRIKQIINMWQRIGQAMYAPPIQGVIRCVSNITGLILTRDG
TETFRPGGGDMRDNWRSELYKYKVVKIEPLGVAPTRCKRR
Ligand information
Ligand ID83G
InChIInChI=1S/C22H22N4O4/c1-14-13-25(21(28)15-6-4-3-5-7-15)10-11-26(14)22(29)19(27)16-12-24-20-18(16)17(30-2)8-9-23-20/h3-9,12,14H,10-11,13H2,1-2H3,(H,23,24)/t14-/m1/s1
InChIKeyOKGPFTLYBPQBIX-CQSZACIVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@@H]1CN(CCN1C(=O)C(=O)c2c[nH]c3c2c(ccn3)OC)C(=O)c4ccccc4
CACTVS 3.385COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C[CH]3C)C(=O)c4ccccc4)c12
CACTVS 3.385COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C[C@H]3C)C(=O)c4ccccc4)c12
OpenEye OEToolkits 2.0.6CC1CN(CCN1C(=O)C(=O)c2c[nH]c3c2c(ccn3)OC)C(=O)c4ccccc4
ACDLabs 12.01C(N1CCN(CC1C)C(=O)c2ccccc2)(C(c3cnc4c3c(ccn4)OC)=O)=O
FormulaC22 H22 N4 O4
Name1-[(2R)-4-(benzenecarbonyl)-2-methylpiperazin-1-yl]-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
ChEMBLCHEMBL337301
DrugBank
ZINCZINC000003649002
PDB chain6mtj Chain G Residue 637 [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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PDB6mtj Lattice engineering enables definition of molecular features allowing for potent small-molecule inhibition of HIV-1 entry.
Resolution2.336 Å
Binding residue
(original residue number in PDB)		I109 W112 D113 L116 V255 S375 F376 F382 I424 N425 M426 W427 Q432
Binding residue
(residue number reindexed from 1)		I72 W75 D76 L79 V208 S327 F328 F334 I366 N367 M368 W369 Q374
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology

View graph for
Cellular Component
External links
PDB RCSB:6mtj, PDBe:6mtj, PDBj:6mtj
PDBsum6mtj
PubMed30604750
UniProtQ2N0S6

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