Structure of PDB 1n50 Chain A Binding Site BS01

Receptor Information

>1n50 Chain A (length=538) Species: 287 (Pseudomonas aeruginosa)

AAEQYQGAASAVDPAHVVRTNGAPDMSESEFNEAKQIYFQRCAGCHGVLR
KGATGKPLTPDITQQRGQQYLEALITYGTPLGMPNWGSSGELSKEQITLM
AKYIQHTPPQPPEWGMPEMRESWKVLVKPEDRPKKQLNDLDLPNLFSVTL
RDAGQIALVDGDSKKIVKVIDTGYAVHISRMSASGRYLLVIGRDARIDMI
DLWAKEPTKVAEIKIGIEARSVESSKFKGYEDRYTIAGAYWPPQFAIMDG
ETLEPKQIVSTRGMTVDTQTYHPEPRVAAIIASHEHPEFIVNVKETGKVL
LVNYKDIDNLTVTSIGAAPFLHDGGWDSSHRYFMTAANNSNKVAVIDSKD
RRLSALVDVGKTPHPGRGANFVHPKYGPVWSTSHLGDGSISLIGTDPKNH
PQYAWKKVAELQGQGGGSLFIKTHPKSSHLYVDTTFNPDARISQSVAVFD
LKNLDAKYQVLPIAEWADLGEGAKRVVQPEYNKRGDEVWFSVWNGKNDSS
ALVVVDDKTLKLKAVVKDPRLITPTGKFNVYNTQHDVY

Ligand information

• Ligand ID: HEC
• 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,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-;
• InChIKey: HXQIYSLZKNYNMH-LJNAALQVSA-N
• SMILES:
  ACDLabs 10.04: O=C(O)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C
  OpenEye OEToolkits 1.5.0: CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C
  CACTVS 3.341: C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C
  CACTVS 3.341: CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C
• Formula: C34 H34 Fe N4 O4
• Name: HEME C
• PDB chain: 1n50 Chain A Residue 601

Receptor-Ligand Complex Structure

Structure summary

• PDB: 1n50 Does the reduction of c heme trigger the conformational change of crystalline nitrite reductase?
• Resolution: 2.9 Å
• Binding residue (original residue number in PDB): C47 C50 H51 T59 L63 R71 L79 I80 T84 L86 M88 P89 W91
• Binding residue (residue number reindexed from 1): C42 C45 H46 T54 L58 R66 L74 I75 T79 L81 M83 P84 W86
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): C47 C50 H51 M88 H327 H369
• Catalytic site (residue number reindexed from 1): C42 C45 H46 M83 H322 H364
• Enzyme Commision number: 1.7.2.1: nitrite reductase (NO-forming).
  1.7.99.1: hydroxylamine reductase.

Gene Ontology

Molecular Function

• GO:0009055 electron transfer activity
• GO:0016491 oxidoreductase activity
• GO:0020037 heme binding
• GO:0046872 metal ion binding
• GO:0050418 hydroxylamine reductase activity
• GO:0050421 nitrite reductase (NO-forming) activity

Cellular Component

• GO:0042597 periplasmic space

External links

• PDB: RCSB:1n50, PDBe:1n50, PDBj:1n50
• PDBsum: 1n50
• PubMed: 10329702
• UniProt: P24474|NIRS_PSEAE Nitrite reductase (Gene Name=nirS)