Structure of PDB 3svw Chain A Binding Site BS03

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 600 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		W93 N200 C201 C204 H205 H224 L228 F264 V266 P267 L269 Y278 M279 H280 Y294
Binding residue
(residue number reindexed from 1)		W71 N178 C179 C182 H183 H202 L206 F242 V244 P245 L247 Y256 M257 H258 Y272
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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