Structure of PDB 3svw Chain A Binding Site BS02

Receptor Information
>3svw Chain A (length=337) Species: 318586 (Paracoccus denitrificans PD1222) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ADDALAALGAQLFVDPALSRNATQSCATCHDPARAFTDPRGDRNTPTLGY
AALVPAFHRDANGKYKGGQFWDGRADDLKQQAGQVMLNPVEMAMPDRAAV
AARLRDDPAYRTGFEALFGKGVLDDPERAFDAAAEALAAYQATGEFSPFD
SKYDRVMRGEEKFTPLEEFGYTVFITWNCRLCHMQRKQGVAERETFTNFE
YHNIGLPVNETAREASGLGADHVDHGLLARPGIEDPAQSGRFKVPSLRNV
AVTGPYMHNGVFTDLRTAILFYNKYTSRRPEAKINPETGAPWGEPEVARN
LSLAELQSGLMLDDGRVDALVAFLETLTDRRYEPLLE
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 chain3svw Chain A Residue 500 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB3svw Proline 107 is a major determinant in maintaining the structure of the distal pocket and reactivity of the high-spin heme of MauG.
Resolution1.86 Å
Binding residue
(original residue number in PDB)		Q29 C31 C34 H35 R65 T67 P68 L70 Q91 F92 W93 R96 Q103 V107 E113 Q163 K265
Binding residue
(residue number reindexed from 1)		Q24 C26 C29 H30 R43 T45 P46 L48 Q69 F70 W71 R74 Q81 V85 E91 Q141 K243
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) E113
Catalytic site (residue number reindexed from 1) E91
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:3svw, PDBe:3svw, PDBj:3svw
PDBsum3svw
PubMed22299652
UniProtQ51658|MAUG_PARDP Methylamine utilization protein MauG (Gene Name=mauG)

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