Structure of PDB 6ajg Chain A Binding Site BS01

Receptor Information
>6ajg Chain A (length=900) Species: 10665,246196 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
FQSNAMFAWWGRTVYQFRYIVIGVMVALCLGGGVYGISLGNHVTQSGFYD
EGSQSVAASLIGDEVYGRDRTSHVVAILTPPDDKKVTDKAWQKKVTEELD
QVVKDHEDQIVGWVGWLKAPDTTDPTVSAMKTQDLRHTFISIPLQGDDDD
EILKNYQVVEPELQQVNGGDIRLAGLNPLASELTGTIGEDQKRAEVAAIP
LVAVVLFFVFGTVIAAALPAIIGGLAIAGALGIMRLVAEFTPVHFFAQPV
VTLIGLGIAIDYGLFIVSRFREEIAEGYDTEAAVRRTVMTSGRTVVFSAV
IIVASSVPLLLFPQGFLKSITYAIIASVMLAAILSITVLAAALAILGPRV
DALGVTTLLFWGRLVNVVMKRPIAFAAPILVVMVLLIIPLGQLSLGGISE
KYLPPDNAVRQSQEQFDKLFPGFRTEPLTLVMKREDGEPITDAQIADMRA
KALTVSGFTDPDNDPEKMWKERPANDSGSKDPSVRVIQNGLENRNDAAKK
IDELRALQPPHGIEVFVGGTPALEQDSIHSLFDKLPLMALILIVTTTVLM
FLAFGSVVLPIKAALMSALTLGSTMGILTWMFVDGHGSGLMNYTPQPLMA
PMIGLIIAVIWGLSTDYEVFLVSRMVEARERGMSTAEAIRIGTATTGRLI
TGAALILAVVAGAFVFSDLVMMKYLAFGLLIALLLDATIIRMFLVPAVMK
LLGDDCWWAPRWMKRVQEKEFNIFEMLRIDEGLRLKIYKDTEGYYTIGIG
HLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILR
NAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAA
VNLAKSRWYNQTPNRAKRVITTFRTGTWDAYEFHLGGIKAFHHHHHHHHH
Ligand information
Ligand ID3RX
InChIInChI=1S/C22H38N2/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-24H,4,6,8-15H2,1-3H3/b17-7+/t18-,19+,20-,21+,22-
InChIKeyJFIBVDBTCDTBRH-QMMKEILMSA-N
SMILES
SoftwareSMILES
CACTVS 3.370CC(C)=CCCC(C)=CCNCCNC1C2CC3CC(C2)CC1C3
OpenEye OEToolkits 1.7.2CC(=CCC/C(=C/CNCCNC1C2CC3CC(C2)CC1C3)/C)C
OpenEye OEToolkits 1.7.2CC(=CCCC(=CCNCCNC1C2CC3CC(C2)CC1C3)C)C
ACDLabs 12.01C(=C\CCC(=C\CNCCNC3C1CC2CC3CC(C1)C2)\C)(\C)C
CACTVS 3.370CC(C)=CCCC(/C)=C/CNCCNC1C2CC3CC(C2)CC1C3
FormulaC22 H38 N2
NameN-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-N'-[(1R,3S,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]ethane-1,2-diamine
ChEMBL
DrugBank
ZINC
PDB chain6ajg Chain A Residue 1001 [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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PDB6ajg Crystal Structures of Membrane Transporter MmpL3, an Anti-TB Drug Target.
Resolution2.604 Å
Binding residue
(original residue number in PDB)		I249 I253 F260 I297 V638 L642 D645 Y646 F649
Binding residue
(residue number reindexed from 1)		I254 I258 F265 I302 V609 L613 D616 Y617 F620
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:6ajg, PDBe:6ajg, PDBj:6ajg
PDBsum6ajg
PubMed30682372
UniProtA0QP27|MMPL3_MYCS2 Trehalose monomycolate exporter MmpL3 (Gene Name=mmpL3);
D9IEF7

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