Structure of PDB 6aji Chain A Binding Site BS04

Receptor Information
>6aji Chain A (length=873) Species: 10665,246196 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SNAMFAWWGRTVYQFRYIVIGVMVALCLGGGVYGISLGNHVTQSGFYDEG
SQSVAASLIGDEVYGRDRTSHVVAILTPPDDKKVTDKAWQKKVTEELDQV
VKDHEDQIVGWVGWLKAPDTTDPTVSAMKTQDLRHTFISIPLQGDDDDEI
LKNYQVVEPELQQVNGGDIRLAGLNPLASELTGTIGEDQKRAEVAAIPLV
AVVLFFVFGTVIAAALPAIIGGLAIAGALGIMRLVAEFTPVHFFAQPVVT
LIGLGIAIDYGLFIVSRFREEIAEGYDTEAAVRRTVMTSGRTVVFSAVII
VASSVPLLLFPQGFLKSITYAIIASVMLAAILSITVLAAALAILGPRVDA
LGPIAFAAPILVVMVLLIIPLGQLSLGGISEKYLPPDNAVRQSQEQFDKL
FPGFRTEPLTLVMKREDGEPITDAQIADMRAKALTVSGFTDPDNDPEKMW
KERPANDSGSKDPSVRVIQNGLENRNDAAKKIDELRALQPPHGIEVFVGG
TPALEQDSIHSLFDKLPLMALILIVTTTVLMFLAFGSVVLPIKAALMSAL
TLGSTMGILTWMFVDGHGSGLMNYTPQPLMAPMIGLIIAVIWGLSTDYEV
FLVSRMVEARERGMSTAEAIRIGTATTGRLITGAALILAVVAGAFVFSDL
VMMKYLAFGLLIALLLDATIIRMFLVPAVMKLLGDDCWWAPRKEFNIFEM
LRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNG
VITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQM
GETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTG
TWDAYEFHLGGIKAFHHHHHHHH
Ligand information
Ligand IDL6T
InChIInChI=1S/C24H46O11/c1-2-3-4-5-6-7-8-9-10-11-12-32-14-16-18(27)20(29)22(31)24(34-16)35-23-21(30)19(28)17(26)15(13-25)33-23/h15-31H,2-14H2,1H3/t15-,16-,17-,18-,19+,20+,21-,22-,23-,24-/m1/s1
InChIKeyHIJNTEBBIQHGEK-FXPCSOOLSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCOCC1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O
OpenEye OEToolkits 2.0.6CCCCCCCCCCCCOC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O
CACTVS 3.385CCCCCCCCCCCCOC[CH]1O[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH]1O
CACTVS 3.385CCCCCCCCCCCCOC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
ACDLabs 12.01C1(OC(C(C(C1O)O)O)COCCCCCCCCCCCC)OC2C(C(C(C(CO)O2)O)O)O
FormulaC24 H46 O11
Namealpha-D-glucopyranosyl 6-O-dodecyl-alpha-D-glucopyranoside
ChEMBL
DrugBank
ZINC
PDB chain6aji Chain A Residue 1004 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6aji Crystal Structures of Membrane Transporter MmpL3, an Anti-TB Drug Target.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		I32 G35 Q186 A215 L226 Q243
Binding residue
(residue number reindexed from 1)		I35 G38 Q189 A218 L229 Q246
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.1.17: lysozyme.
Gene Ontology
Molecular Function
GO:0003796 lysozyme activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
Biological Process
GO:0009253 peptidoglycan catabolic process
GO:0016998 cell wall macromolecule catabolic process
GO:0031640 killing of cells of another organism
GO:0042742 defense response to bacterium
GO:0044659 viral release from host cell by cytolysis
Cellular Component
GO:0016020 membrane
GO:0030430 host cell cytoplasm

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:6aji, PDBe:6aji, PDBj:6aji
PDBsum6aji
PubMed30682372
UniProtA0QP27|MMPL3_MYCS2 Trehalose monomycolate exporter MmpL3 (Gene Name=mmpL3);
D9IEF7

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