Structure of PDB 3ocd Chain A Binding Site BS01

Receptor Information
>3ocd Chain A (length=229) Species: 921 (Ancylobacter novellus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ANPGFLNVDRGEVLWSEPRGTRNVSLETCDLGEGPGKLEGAYAHLPRYFA
DTGKVMDLEQRLLWCMETIQGRDTKPLVAKPFSGPGRTSDMEDLVAFIAN
KSDGVKIKVALATPQEKEMYAIGEALFFRRSSINDFSCSTCHGAAGKRIR
LQALPQLDVPGKDAQLTMATWPTYRVSQSALRTMQHRMWDMYRQMRMPAP
DYASEAVTALTLYLTKQAEGGELKVPSIK
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 chain3ocd Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3ocd Diheme SoxAX proteins - insights into structure and function of the active site
Resolution2.25 Å
Binding residue
(original residue number in PDB)		C183 C186 H187 I194 L199 T212 W216 R220 R232 M233 M236 Y237 M240 K274
Binding residue
(residue number reindexed from 1)		C138 C141 H142 I149 L154 T167 W171 R175 R187 M188 M191 Y192 M195 K229
Annotation score1
Enzymatic activity
Enzyme Commision number 2.8.5.2: L-cysteine S-thiosulfotransferase.
Gene Ontology
Molecular Function
GO:0009055 electron transfer activity
GO:0016669 oxidoreductase activity, acting on a sulfur group of donors, cytochrome as acceptor
GO:0020037 heme binding
Biological Process
GO:0019417 sulfur oxidation
Cellular Component
GO:0070069 cytochrome complex

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3ocd, PDBe:3ocd, PDBj:3ocd
PDBsum3ocd
PubMed
UniProtD7A6E5|SOXA_ANCN5 L-cysteine S-thiosulfotransferase subunit SoxA (Gene Name=soxA)

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