Structure of PDB 6aji Chain A Binding Site BS03

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 1003 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6aji Crystal Structures of Membrane Transporter MmpL3, an Anti-TB Drug Target.
Resolution2.9 Å
Binding residue
(original residue number in PDB)		Q442 R453
Binding residue
(residue number reindexed from 1)		Q394 R405
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

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

[Back to BioLiP]