Structure of PDB 2itf Chain A Binding Site BS01

Receptor Information

>2itf Chain A (length=121) Species: 1280 (Staphylococcus aureus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ATSQPINFQVQKDGSSEKSHMDDYMQHPGKVIKQNNKYYFQTVLNNASFW
KEYKFYNANNQELATTVVNDNKKADTRTINVAVEPGYKSLTTKVHIVVPQ
INYNHRYTTHLEFEKAIPTLA

Ligand information

Ligand ID

HEM

InChI

InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;

InChIKey

KABFMIBPWCXCRK-RGGAHWMASA-L

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
CACTVS 3.385	CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5\|6\|N2=C1C=c7n5c(=CC8=N\|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C
ACDLabs 12.01	C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O

Formula

C34 H32 Fe N4 O4

Name

PROTOPORPHYRIN IX CONTAINING FE;
HEME

PDB chain

2itf Chain A Residue 200 [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	2itf Haem recognition by a Staphylococcus aureus NEAT domain.
Resolution	1.9 Å
Binding residue (original residue number in PDB)	K75 S82 H83 Y87 W113 I159 Y166 Y170
Binding residue (residue number reindexed from 1)	K12 S19 H20 Y24 W50 I96 Y103 Y107
Annotation score	4

Enzymatic activity

Enzyme Commision number

External links

PDB	RCSB:2itf, PDBe:2itf, PDBj:2itf
PDBsum	2itf
PubMed	17229211
UniProt	Q2FZE9\|ISDA_STAA8 Iron-regulated surface determinant protein A (Gene Name=isdA)

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