Structure of PDB 3nqr Chain A Binding Site BS01

Receptor Information

>3nqr Chain A (length=122) Species: 90371 (Salmonella enterica subsp. enterica serovar Typhimurium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

QRVRDIMIPRSQMITLKRNQTLDECLDVIIESAHSRFPVISEDKDHIEGI
LMAKDLLPFMRSDAEAFSMDKVLRTAVVVPESKRVDRMLKEFRSQRYHMA
IVIDEFGGVSGLVTIEDILELI

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

3nqr Chain A Residue 1 [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	3nqr A putative CBS domain-containing protein from Salmonella typhimurium LT2.
Resolution	2.0 Å
Binding residue (original residue number in PDB)	I74 M79 I80 H100 S101 T180 D183
Binding residue (residue number reindexed from 1)	I8 M13 I14 H34 S35 T114 D117
Annotation score	4

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:3nqr, PDBe:3nqr, PDBj:3nqr
PDBsum	3nqr
PubMed
UniProt	P0A2L3\|CORC_SALTY Magnesium and cobalt efflux protein CorC (Gene Name=corC)

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