Structure of PDB 3nqr Chain C Binding Site BS01

Receptor Information

>3nqr Chain C (length=126) 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]

DQRVRDIMIPRSQMITLKRNQTLDECLDVIIESAHSRFPVISEDKDHIEG
ILMAKDLLPFMRSDAEAFSMDKVLRTAVVVPESKRVDRMLKEFRSQRYHM
AIVIDEFGGVSGLVTIEDILELIVGE

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 C Residue 3 [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 R102 M165 T180 D183
Binding residue (residue number reindexed from 1)	I9 M14 I15 H35 S36 R37 M100 T115 D118
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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