Structure of PDB 7vcn Chain C Binding Site BS01

Receptor Information

>7vcn Chain C (length=30) Species: 655813 (Streptococcus oralis ATCC 35037) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

EPQTTLHKTITPISGQDDKYELSLDITSKL

Ligand information

Ligand ID

7MT

InChI

InChI=1S/C20H25N5O4.Tb/c26-19(27)17-5-1-3-15(22-17)13-24-9-7-21-8-10-25(12-11-24)14-16-4-2-6-18(23-16)20(28)29;/h1-6,21H,7-14H2,(H,26,27)(H,28,29);/q;+7/p-2

InChIKey

JWLMJALAUZUFRC-UHFFFAOYSA-L

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.6	c1cc2[n+]3c(c1)C(=O)O[Tb]34567[n+]8c(cccc8C(=O)O4)C[N+]59CC[NH+]6CC[N+]7(C2)CC9
CACTVS 3.385	O=C1O[Tb]23OC(=O)c4cccc(CN5CCNCCN(CC5)Cc6cccc1[n+]26)[n+]34

Formula

C20 H23 N5 O4 Tb

Name

Tb-Xo4

ChEMBL

DrugBank

ZINC

PDB chain

7vcn Chain C Residue 901 [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	7vcn New structural insights into the PI-2 pilus from Streptococcus oralis, an early dental plaque colonizer.
Resolution	2.343 Å
Binding residue (original residue number in PDB)	Q55 D56
Binding residue (residue number reindexed from 1)	Q16 D17
Annotation score	1

External links

PDB	RCSB:7vcn, PDBe:7vcn, PDBj:7vcn
PDBsum	7vcn
PubMed	35561142

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