Structure of PDB 1fs9 Chain A Binding Site BS05

Receptor Information

>1fs9 Chain A (length=471) Species: 844 (Wolinella succinogenes) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

KTAHSQGIEGKAMSEEWARYYPRQFDSWKKTKESDNITDMLKEKPALVVA
WAGYPFSKDYNAPRGHYYALQDNINTLRTGAPVDGKTGPLPSACWTCKSP
DVPRIIEQDGELEYFTGKWAKYGDEIVNTIGCYNCHDDKSAELKSKVPYL
DRGLSAAGFKTFAESTHQEKRSLVCAQCHVEYYFKKTEWKDDKGVDKTAM
VVTLPWSKGISTEQMEAYYDEINFADWTHGISKTPMLKAQHPDWELYKTG
IHGQKGVSCADCHMPYTQEGAVKYSDHKVGNPLDNMDKSCMNCHRESEQK
LKDIVKQKFERKEFLQDIAFDNIGKAHLETGKAMELGATDAELKEIRTHI
RHAQWRADMAIAGHGSFFHAPEEVLRLLASGNEEAQKARIKLVKVLAKYG
AIDYVAPDFETKEKAQKLAKVDMEAFIAEKLKFKQTLEQEWKKQAIAKGR
LNPESLKGVDEKSSYYDKTKK

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

Software	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

ChEMBL

DrugBank

ZINC

PDB chain

1fs9 Chain A Residue 510 [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	1fs9 Cytochrome c nitrite reductase from Wolinella succinogenes. Structure at 1.6 A resolution, inhibitor binding, and heme-packing motifs.
Resolution	2.0 Å
Binding residue (original residue number in PDB)	S70 P99 R100 G101 H102 Y104 A105 D108 C133 K134 I166 C211 C214 H215 H299 V315
Binding residue (residue number reindexed from 1)	S34 P63 R64 G65 H66 Y68 A69 D72 C97 K98 I130 C175 C178 H179 H263 V279
Annotation score	1

Enzymatic activity

Enzyme Commision number

1.7.2.2: nitrite reductase (cytochrome; ammonia-forming).

Gene Ontology

	Molecular Function
GO:0005509	calcium ion binding
GO:0020037	heme binding
GO:0042279	nitrite reductase (cytochrome, ammonia-forming) activity

	Cellular Component
GO:0042597	periplasmic space

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Molecular Function

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Cellular Component

External links

PDB	RCSB:1fs9, PDBe:1fs9, PDBj:1fs9
PDBsum	1fs9
PubMed	10984487
UniProt	Q9S1E5\|NRFA_WOLSU Cytochrome c-552 (Gene Name=nrfA)

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