Structure of PDB 4fa5 Chain A Binding Site BS02

Receptor Information
>4fa5 Chain A (length=354) Species: 318586 (Paracoccus denitrificans PD1222) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADDALAALGAQLFVDPALSRNATQSCATCHDPARAFTDPREGKAGLAVSV
GDDGQSHGDRNTPTLGYAALVPAFHRDANGKYKGGQFWDGRADDLKQQAG
QPMLNPVEMAMPDRAAVAARLRDDPAYRTGFEALFGKGVLDDPERAFDAA
AEALAAYQATGEFSPFDSKYDRVMRGEEKFTPLEEFGYTVFITWNCRLCH
MQRKQGVAERETFTNFEYHNIGLPVNETAREASGLGADHVDHGLLARPGI
EDPAQSGRFKVPSLRNVAVTGPYMHNGVFTDLRTAILFYNKYTSRRPEAK
INPETGAPWGEPEVARNLSLAELQSGLMLDDGRVDALVAFLETLTDRRYE
PLLE
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 chain4fa5 Chain A Residue 402 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4fa5 Diradical intermediate within the context of tryptophan tryptophylquinone biosynthesis.
Resolution1.94 Å
Binding residue
(original residue number in PDB)		Q29 C31 C34 H35 R65 T67 P68 L70 Q91 F92 W93 R96 Q103 P107 M114 K265
Binding residue
(residue number reindexed from 1)		Q24 C26 C29 H30 R60 T62 P63 L65 Q86 F87 W88 R91 Q98 P102 M109 K260
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E113
Catalytic site (residue number reindexed from 1) E108
Enzyme Commision number 1.-.-.-
Gene Ontology
Molecular Function
GO:0004130 cytochrome-c peroxidase activity
GO:0009055 electron transfer activity
GO:0016491 oxidoreductase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0098869 cellular oxidant detoxification
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:4fa5, PDBe:4fa5, PDBj:4fa5
PDBsum4fa5
PubMed23487750
UniProtQ51658|MAUG_PARDP Methylamine utilization protein MauG (Gene Name=mauG)

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