Structure of PDB 2x68 Chain A Binding Site BS01

Receptor Information

>2x68 Chain A (length=350) 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
KVLLRFRAPHLKLAERAYEVEIGSGGYAPSMLGELLTLTYAARSRVRAAL

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

2x68 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	2x68 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	2.13 Å
Binding residue (original residue number in PDB)	S188 I189 F201 A224 V225 M227 F249 F309 R310 H313 L316 G331 G333 Y335 L340 L343
Binding residue (residue number reindexed from 1)	S185 I186 F198 A221 V222 M224 F246 F306 R307 H310 L313 G323 G325 Y327 L332 L335
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:2x68, PDBe:2x68, PDBj:2x68
PDBsum	2x68
PubMed	20421301
UniProt	P95481\|PRNB_PSEFL Monodechloroaminopyrrolnitrin synthase PrnB (Gene Name=prnB)

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