Structure of PDB 7wnx Chain A Binding Site BS01

Receptor Information
>7wnx Chain A (length=734) 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
DALGVTEEVERGFWGRLVNVVMKRPIAFAAPILVVMVLLIIPLGQLSLGG
ISEKYLPPDNAVRQSQEQFDKLFPGFRTEPLTLVMKREDGEPITDAQIAD
MRAKALTVSGFTDPDNDPEKMWKERPANDSGSKDPSVRVIQNGLENRNDA
AKKIDELRALQPPHGIEVFVGGTPALEQDSIHSLFDKLPLMALILIVTTT
VLMFLAFGSVVLPIKAALMSALTLGSTMGILTWMFVDGHGSGLMNYTPQP
LMAPMIGLIIAVIWGLSTDYEVFLVSRMVEARERGMSTAEAIRIGTATTG
RLITGAALILAVVAGAFVFSDLVMMKYLAFGLLIALLLDATIIRMFLVPA
VMKLLGDDCWWAPRWMKRVQEKLGLGETELPDER
Ligand information
Ligand ID1I2
InChIInChI=1S/C29H31ClF2N4O/c1-16-26(29(37)34-9-8-33-27-20-11-17-10-18(13-20)14-21(27)12-17)35-36(25-7-6-23(31)15-24(25)32)28(16)19-2-4-22(30)5-3-19/h2-7,15,17-18,20-21,27,33H,8-14H2,1H3,(H,34,37)/t17-,18+,20-,21+,27-
InChIKeyHCEMTEUNKPHHGT-MXLKCDAXSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1c(n(nc1C(=O)NCCNC2C3CC4CC(C3)CC2C4)c5ccc(cc5F)F)c6ccc(cc6)Cl
CACTVS 3.385Cc1c(nn(c2ccc(F)cc2F)c1c3ccc(Cl)cc3)C(=O)NCCNC4C5CC6CC(C5)CC4C6
FormulaC29 H31 Cl F2 N4 O
NameN-[2-(2-adamantylamino)ethyl]-1-[2,4-bis(fluoranyl)phenyl]-5-(4-chlorophenyl)-4-methyl-pyrazole-3-carboxamide
ChEMBL
DrugBank
ZINC
PDB chain7wnx Chain A Residue 1101 [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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PDB7wnx Cryo-EM structure of Mycobacterium smegmatis MmpL3 complexed with ST004 in lipid nanodiscs
Resolution3.36 Å
Binding residue
(original residue number in PDB)		L248 I249 I253 D256 Y257 F260 S293 I297 V638 L642 D645 Y646 F649 L686 V689 L708
Binding residue
(residue number reindexed from 1)		L253 I254 I258 D261 Y262 F265 S298 I302 V612 L616 D619 Y620 F623 L660 V663 L682
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0008429 phosphatidylethanolamine binding
GO:0015574 trehalose transmembrane transporter activity
GO:0019992 diacylglycerol binding
GO:0035091 phosphatidylinositol binding
GO:1901611 phosphatidylglycerol binding
GO:1901612 cardiolipin binding
GO:1904121 phosphatidylethanolamine transfer activity
Biological Process
GO:0006869 lipid transport
GO:0009410 response to xenobiotic stimulus
GO:0015771 trehalose transport
GO:0015914 phospholipid transport
GO:0042391 regulation of membrane potential
GO:0042546 cell wall biogenesis
GO:0046677 response to antibiotic
GO:0071555 cell wall organization
GO:0071768 mycolic acid biosynthetic process
GO:0071769 mycolate cell wall layer assembly
GO:0120009 intermembrane lipid transfer
Cellular Component
GO:0005886 plasma membrane
GO:0016020 membrane
GO:0030428 cell septum
GO:0051286 cell tip
GO:0060187 cell pole

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:7wnx, PDBe:7wnx, PDBj:7wnx
PDBsum7wnx
PubMed35981536
UniProtA0QP27|MMPL3_MYCS2 Trehalose monomycolate exporter MmpL3 (Gene Name=mmpL3)

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