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Receptor Information

>3r96 Chain A (length=180) Species: 562 (Escherichia coli) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

DVSLTPSGIKVNDEITLLYPALKYAEELYLLINQNKINFIKSMAWPAFVN
NISDSVSFIEQSMIDNQNEKALILFIKYKTKIAGVVSFNIIDHANKTAYI
GYWLGANFQGKGIVTNAINKLIQEYGDSGVIKRFVIKCIVDNKKSNATAL
RCGFTLEGVLQKAEILNGVSYDQNIYSKVI

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

3r96 Chain A Residue 500 [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	3r96 Structural Basis for Microcin C7 Inactivation by the MccE Acetyltransferase.
Resolution	1.3 Å
Binding residue (original residue number in PDB)	I35 M46 W48 F61 V88 S90 N92 G104 Y105 W106
Binding residue (residue number reindexed from 1)	I32 M43 W45 F58 V85 S87 N89 G101 Y102 W103
Annotation score	4
Binding affinity	MOAD: Kd=1.03mM

Enzyme Commision number

	Molecular Function
GO:0016747	acyltransferase activity, transferring groups other than amino-acyl groups

PDB	RCSB:3r96, PDBe:3r96, PDBj:3r96
PDBsum	3r96
PubMed	21507941
UniProt	Q47510

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Structure of PDB 3r96 Chain A Binding Site BS02