Structure of PDB 3sjl Chain B Binding Site BS02

Receptor Information

>3sjl Chain B (length=343) Species: 318586 (Paracoccus denitrificans PD1222)

ADDALAALGAQLFVDPALSRNATQSCATCHDPARAFTDPREGKAHGDRNT
PTLGYAALVPAFHRDANGKYKGGQFWDGRADDLKQQAGQSMLNPVEMAMP
DRAAVAARLRDDPAYRTGFEALFGKGVLDDPERAFDAAAEALAAYQATGE
FSPFDSKYDRVMRGEEKFTPLEEFGYTVFITWNCRLCHMQRKQGVAERET
FTNFEYHNIGLPVNETAREASGLGADHVDHGLLARPGIEDPAQSGRFKVP
SLRNVAVTGPYMHNGVFTDLRTAILFYNKYTSRRPEAKINPETGAPWGEP
EVARNLSLAELQSGLMLDDGRVDALVAFLETLTDRRYEPLLEE

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:
  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
• PDB chain: 3sjl Chain B Residue 500

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3sjl Proline 107 is a major determinant in maintaining the structure of the distal pocket and reactivity of the high-spin heme of MauG.
• Resolution: 1.63 Å
• Binding residue (original residue number in PDB): C31 C34 H35 R65 T67 P68 L70 Q91 F92 W93 R96 Q103 S107 E113 M114 K265
• Binding residue (residue number reindexed from 1): C26 C29 H30 R48 T50 P51 L53 Q74 F75 W76 R79 Q86 S90 E96 M97 K248
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): E113
• Catalytic site (residue number reindexed from 1): E96
• 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

External links

• PDB: RCSB:3sjl, PDBe:3sjl, PDBj:3sjl
• PDBsum: 3sjl
• PubMed: 22299652
• UniProt: Q51658|MAUG_PARDP Methylamine utilization protein MauG (Gene Name=mauG)