Structure of PDB 1qjd Chain A Binding Site BS01

Receptor Information
>1qjd Chain A (length=568) Species: 56812 (Shewanella frigidimarina) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADNLAEFHVQNQECDSCHTPDGELSNDSLTYENTQCVSCHGTLAEVAETT
KHEHYNAHASHFPGEVACTSCHSAHEKSMVYCDSCHSFDFNMPYAKKWLR
DEPTIAELAKDKSERQAALASAPHDTVDVVVVGSGGAGFSAAISATDSGA
KVILIEKEPVIGGNAKLAAGGMNAAWTDQQKAKKITDSPELMFEDTMKGG
QNINDPALVKVLSSHSKDSVDWMTAMGADLTDVGMMGGASVNRAHRPTGG
AGVGAHVVQVLYDNAVKRNIDLRMNTRGIEVLKDDKGTVKGILVKGMYKG
YYWVKADAVILATGGFAKNNERVAKLDPSLKGFISTNQPGAVGDGLDVAE
NAGGALKDMQYIQAHPTLSVKGGVMVTEAVRGNGAILVNREGKRFVNEIT
TRDKASAAILAQTGKSAYLIFDDSVRKSLSKIDKYIGLGVAPTADSLVKL
GKMEGIDGKALTETVARYNSLVSSGKDTDFERPNLPRALNEGNYYAIEVT
PGVHHTMGGVMIDTKAEVMNAKKQVIPGLYGAGEVTGGVHGANRLGGNAI
SDIITFGRLAGEEAAKYS
Ligand information
Ligand IDHEC
InChIInChI=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-;
InChIKeyHXQIYSLZKNYNMH-LJNAALQVSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=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 1.5.0CC=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 3.341C\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 3.341CC=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
FormulaC34 H34 Fe N4 O4
NameHEME C
ChEMBL
DrugBank
ZINC
PDB chain1qjd Chain A Residue 1569 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1qjd Structural and Mechanistic Mapping of a Unique Fumarate Reductase
Resolution1.8 Å
Binding residue
(original residue number in PDB)		C14 C17 H18 L24 S73 A74 H75
Binding residue
(residue number reindexed from 1)		C14 C17 H18 L24 S73 A74 H75
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) M236 Q363 H365 M375 E378 R381 R402 H504 H505 R544
Catalytic site (residue number reindexed from 1) M236 Q363 H365 M375 E378 R381 R402 H504 H505 R544
Enzyme Commision number 1.3.2.4: fumarate reductase (cytochrome).
Gene Ontology
Molecular Function
GO:0010181 FMN binding
GO:0016491 oxidoreductase activity
GO:0046872 metal ion binding
Biological Process
GO:0008202 steroid metabolic process
Cellular Component
GO:0042597 periplasmic space

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1qjd, PDBe:1qjd, PDBj:1qjd
PDBsum1qjd
PubMed10581550
UniProtQ07WU7|FCCA_SHEFN Fumarate reductase (cytochrome) (Gene Name=fccA)

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