Structure of PDB 7n6b Chain A Binding Site BS02

Receptor Information

>7n6b Chain A (length=757) Species: 246196 (Mycolicibacterium smegmatis MC2 155)

MFAWWGRTVYQFRYIVIGVMVALCLGGGVYGISLGNHVTQSGFYDEGSQS
VAASLIGDEVYGRDRTSHVVAILTPPDDKKVTDKAWQKKVTEELDQVVKD
HEDQIVGWVGWLKAPDTTDPTVSAMKTQDLRHTFISIPLQGDDDDEILKN
YQVVEPELQQVNGGDIRLAGLNPLASELTGTIGEDQKRAEVAAIPLVAVV
LFFVFGTVIAAALPAIIGGLAIAGALGIMRLVAEFTPVHFFAQPVVTLIG
LGIAIDYGLFIVSRFREEIAEGYDTEAAVRRTVMTSGRTVVFSAVIIVAS
SVPLLLFPQGFLKSITYAIIASVMLAAILSITVLAAALAILGPRVDALGV
TTLLKIPFFSRRIIDWFAEKTQKTKTREEVERGFWGRLVNVVMKRPIAFA
APILVVMVLLIIPLGQLSLGGISEKYLPPDNAVRQSQEQFDKLFPGFRTE
PLTLVMKREDGEPITDAQIADMRAKALTVSGFTDPDNDPEKMWKERPAND
SGSKDPSVRVIQNGLENRNDAAKKIDELRALQPPHGIEVFVGGTPALEQD
SIHSLFDKLPLMALILIVTTTVLMFLAFGSVVLPIKAALMSALTLGSTMG
ILTWMFVDGHGSGLMNYTPQPLMAPMIGLIIAVIWGLSTDYEVFLVSRMV
EARERGMSTAEAIRIGTATTGRLITGAALILAVVAGAFVFSDLVMMKYLA
FGLLIALLLDATIIRMFLVPAVMKLLGDDCWWAPRWMKRVQEKLGLGETE
LPDERKR

Ligand information

• Ligand ID: 0HJ
• InChI: InChI=1S/C62H118O13/c1-3-5-7-9-10-11-12-13-14-15-16-17-20-23-26-29-32-35-39-43-50(60(71)72-47-53-55(66)57(68)59(70)62(74-53)75-61-58(69)56(67)54(65)52(46-63)73-61)51(64)44-40-36-33-30-27-24-21-18-19-22-25-28-31-34-38-42-49-45-48(49)41-37-8-6-4-2/h48-59,61-70H,3-47H2,1-2H3/t48-,49-,50+,51+,52-,53-,54-,55-,56+,57+,58-,59-,61-,62-/m1/s1
• InChIKey: UXMPVSBQNLANCZ-LXOPDUSLSA-N
• SMILES:
  ACDLabs 12.01: CCCCCCC1CC1CCCCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCCCC)C(=O)OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
  OpenEye OEToolkits 2.0.7: CCCCCCCCCCCCCCCCCCCCC[C@@H]([C@H](CCCCCCCCCCCCCCCCC[C@@H]1C[C@H]1CCCCCC)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O
  CACTVS 3.385: CCCCCCCCCCCCCCCCCCCCC[C@@H]([C@@H](O)CCCCCCCCCCCCCCCCC[C@@H]1C[C@H]1CCCCCC)C(=O)OC[C@H]2O[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O
  OpenEye OEToolkits 2.0.7: CCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCC1CC1CCCCCC)O)C(=O)OCC2C(C(C(C(O2)OC3C(C(C(C(O3)CO)O)O)O)O)O)O
  CACTVS 3.385: CCCCCCCCCCCCCCCCCCCCC[CH]([CH](O)CCCCCCCCCCCCCCCCC[CH]1C[CH]1CCCCCC)C(=O)OC[CH]2O[CH](O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)[CH](O)[CH](O)[CH]2O
• Formula: C62 H118 O13
• Name: 6-O-[(2S)-2-{(1S)-18-[(1R,2R)-2-hexylcyclopropyl]-1-hydroxyoctadecyl}tricosanoyl]-alpha-D-glucopyranosyl alpha-D-glucopyranoside
• PDB chain: 7n6b Chain A Residue 1102

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7n6b Structures of the mycobacterial membrane protein MmpL3 reveal its mechanism of lipid transport.
• Resolution: 2.66 Å
• Binding residue (original residue number in PDB): Q40 Y44 D64 T66 S67 V109 G110 K113 A114 V122 M125 S136 G170 L171 L174 Q442 F445 F452 R453 E455
• Binding residue (residue number reindexed from 1): Q40 Y44 D64 T66 S67 V109 G110 K113 A114 V122 M125 S136 G170 L171 L174 Q437 F440 F447 R448 E450
• Annotation score: 1

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

External links

• PDB: RCSB:7n6b, PDBe:7n6b, PDBj:7n6b
• PDBsum: 7n6b
• PubMed: 34383749
• UniProt: A0QP27|MMPL3_MYCS2 Trehalose monomycolate exporter MmpL3 (Gene Name=mmpL3)