Structure of PDB 7c2m Chain A Binding Site BS04

Receptor Information
>7c2m Chain A (length=900) Species: 246196 (Mycolicibacterium smegmatis MC2 155) [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 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 chain7c2m Chain A Residue 1004 [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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PDB7c2m Structural Basis for the Inhibition of Mycobacterial MmpL3 by NITD-349 and SPIRO.
Resolution3.1 Å
Binding residue
(original residue number in PDB)		T121 M125 Q442 F445
Binding residue
(residue number reindexed from 1)		T126 M130 Q413 F416
Annotation score1
Enzymatic activity
Enzyme Commision number 3.2.1.17: lysozyme.
Gene Ontology
Molecular Function
GO:0003796 lysozyme activity
Biological Process
GO:0009253 peptidoglycan catabolic process
GO:0016998 cell wall macromolecule catabolic process
Cellular Component
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7c2m, PDBe:7c2m, PDBj:7c2m
PDBsum7c2m
PubMed32512002
UniProtA0QP27|MMPL3_MYCS2 Trehalose monomycolate exporter MmpL3 (Gene Name=mmpL3)

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