Structure of PDB 1fs9 Chain A Binding Site BS04

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 509 [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)	Y57 Q60 F61 W64 G167 C168 C171 H172 L179 H203 R207 M300 Y302 Y310 S311 H313
Binding residue (residue number reindexed from 1)	Y21 Q24 F25 W28 G131 C132 C135 H136 L143 H167 R171 M264 Y266 Y274 S275 H277
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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