Structure of PDB 8jbi Chain C Binding Site BS01

Receptor Information

>8jbi Chain C (length=157) Species: 588858 (Salmonella enterica subsp. enterica serovar Typhimurium str. 14028S) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

QPAAIEAFINSPEFQKNIRMRDIEKNKIGSGSYGTVYRLHDDFVVKIPVN
ERGIKSPEHRNSHPDRVSKYLNMANDDKNFSRSAIMNINGKDVTVLVSKY
IQGQEFDVEDEDNYRMAEALLKSRGVYMHDINILGNILVKEGVLFFVDGD
QIVLSQE

Ligand information

Ligand ID

AMP

InChI

InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1

InChIKey

UDMBCSSLTHHNCD-KQYNXXCUSA-N

SMILES

Software	SMILES
CACTVS 3.370	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370	Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6	c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01	O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6	c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N

Formula

C10 H14 N5 O7 P

Name

ADENOSINE MONOPHOSPHATE

PDB chain

8jbi Chain C Residue 401 [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	8jbi Salmonella manipulates macrophage cytoskeleton to penetrate gut-vascular barrier and promote dissemination during infection
Resolution	2.356 Å
Binding residue (original residue number in PDB)	G239 S240 Y243 V254 K313 Y314 I315
Binding residue (residue number reindexed from 1)	G29 S30 Y33 V44 K99 Y100 I101
Annotation score	4

Enzymatic activity

Enzyme Commision number

2.7.-.-

External links

PDB	RCSB:8jbi, PDBe:8jbi, PDBj:8jbi
PDBsum	8jbi
PubMed
UniProt	D0ZIB5\|STEC_SALT1 Secreted effector kinase SteC (Gene Name=steC)

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