Structure of PDB 8exh Chain M Binding Site BS01

Receptor Information

>8exh Chain M (length=69) Species: 176299 (Agrobacterium fabrum str. C58) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

GGTDPATMVNNICTFILGPFGQSLAVLGIVAIGISWMFGRASLGLVAGVV
GGIVIMFGASFLGKTLTGG

Ligand information

Ligand ID

X3D

InChI

InChI=1S/C30H60NO8P/c1-3-5-7-9-11-13-14-15-17-19-21-23-30(33)39-28(27-38-40(34,35)37-25-24-31)26-36-29(32)22-20-18-16-12-10-8-6-4-2/h28H,3-27,31H2,1-2H3,(H,34,35)/t28-/m0/s1

InChIKey

BMOFTHAXXFOIRF-NDEPHWFRSA-N

SMILES

Software	SMILES
CACTVS 3.385	CCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCCCC)CO[P](O)(=O)OCCN
ACDLabs 12.01	NCCOP(O)(=O)OCC(COC(=O)CCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
OpenEye OEToolkits 2.0.7	CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC)COP(=O)(O)OCCN
OpenEye OEToolkits 2.0.7	CCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCC)COP(=O)(O)OCCN
CACTVS 3.385	CCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCC)CO[P](O)(=O)OCCN

Formula

C30 H60 N O8 P

Name

(14S,17R)-20-amino-17-hydroxy-11,17-dioxo-12,16,18-trioxa-17lambda~5~-phosphaicosan-14-yl tetradecanoate

ChEMBL

DrugBank

ZINC

PDB chain

8exh Chain M Residue 200 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	8exh Archaeal DNA-import apparatus is homologous to bacterial conjugation machinery
Resolution	3.5 Å
Binding residue (original residue number in PDB)	L31 F42
Binding residue (residue number reindexed from 1)	L27 F38
Annotation score	1

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:8exh, PDBe:8exh, PDBj:8exh
PDBsum	8exh
PubMed	36750723
UniProt	P17792\|VIRB2_AGRFC Protein virB2 (Gene Name=virB2)

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