Structure of PDB 2x66 Chain A Binding Site BS01

Receptor Information

>2x66 Chain A (length=343) Species: 294 (Pseudomonas fluorescens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

TLDRVGVFAATHAAVAASDPLQARALVLQLPGLNRNKDVPGIVGLLREFL
PVRGLPSGWGFVEAAAAMRDIGFFLGSLKRHGHEPAEVVPGLEPVLLDLA
RATNLPPRETLLHVTVWNPTAADAQRSYTGLPDEAHLLESVRISMAALEA
AIALTVELFDVSLRSPEFAQRSDELEAYLQKMVESIVYAYRFISPQVFYD
ELRPFYEPIRVGGQSYLGPGAVEMPLFVLEHVLWGSQSDDQTYREFKETY
LPYVLPAYRAVYARFSGEPALIDRALDEARAVGTRDEHVRAGLTALERVF
KVLLRFRAPHLKLAERAYEVAPSMLGELLTLTYAARSRVRAAL

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

2x66 Chain A Residue 1359 [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	2x66 The Ternary Complex of Prnb (the Second Enzyme in Pyrrolnitrin Biosynthesis Pathway), Tryptophan and Cyanide Yields New Mechanistic Insights Into the Indolamine Dioxygenase Superfamily.
Resolution	2.09 Å
Binding residue (original residue number in PDB)	S143 I189 F201 A224 V225 M227 L229 F309 R310 H313 L316 A317 Y321 P337 L340 L343
Binding residue (residue number reindexed from 1)	S140 I186 F198 A221 V222 M224 L226 F306 R307 H310 L313 A314 Y318 P322 L325 L328
Annotation score	1

Enzymatic activity

Enzyme Commision number

1.14.19.-

Gene Ontology

	Molecular Function
GO:0016491	oxidoreductase activity
GO:0020037	heme binding
GO:0046872	metal ion binding

	Biological Process
GO:0017000	antibiotic biosynthetic process
GO:0019441	tryptophan catabolic process to kynurenine

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Molecular Function

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Biological Process

External links

PDB	RCSB:2x66, PDBe:2x66, PDBj:2x66
PDBsum	2x66
PubMed	20421301
UniProt	P95481\|PRNB_PSEFL Monodechloroaminopyrrolnitrin synthase PrnB (Gene Name=prnB)

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