Structure of PDB 4b2n Chain A Binding Site BS01

Receptor Information
>4b2n Chain A (length=648) Species: 230757 (Xanthomonas sp. 35Y) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALPLLDQASIRSPLMVGCNGKPDSTPLPVDPRSLVKQGVNSNPNAALQFN
AYFVDLHNPPPPFVNRLPPRPTTCGQFRASATRGRVNLEERQFFQPMALA
TSYHFIFLQWGYLIRPPDFEEQVSKRYGLYPAPFRNPYPLPGEDPNQTNG
GSGQLPLGLIQGKDDNGRWTGLIGASCSACHDSRLGTASEASFKWGLPNS
ANDAGLLASDMFRTTPITALGNLLPLPWSTGRGSSDAIGLISLLPALFDM
ETLTLAPSLLEYVADAPHAGMTKAPAWWARAFKTRQFWDGSLSSDNVHSE
MAFGVANIFRDANARRGLEDEFEDINNFLISLSPATYPKTINTALAEQGA
VIYHERDLWASGANGAIPKPAGNGSCASCHGVYSPRHAADPNYLPDPRLK
GVAAVVTPIETIRTDPRRMRLMADERQRRAWNSGWWAYNNLSPSWTGYPS
DNIVASELRRVPRAIYNNGGPIYSPLGPNIWEEPTGYIAPPLYGAWATAP
YFHNGSVPNLWGVLKPSDRPKLWKRPYTAAGIGGKNAGYDYSFASYDWQK
LGWKYTAVACNNSIFTSPFLPCTHNMATIDILYSMWDNVAAQYLNLAYQS
PPPITDQQIKSRMVYNSYLYGNDNGGHDFTQSLTDSERWALIEYIKTL
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 chain4b2n Chain A Residue 700 [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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PDB4b2n Structure of the processive rubber oxygenase RoxA from Xanthomonas sp.
Resolution1.8 Å
Binding residue
(original residue number in PDB)		C191 C194 H195 S249 A251 I252 T286 K287 A288 P289 W291 R294 K297 Q300 F301 W302 E314 F317 F336 R432
Binding residue
(residue number reindexed from 1)		C177 C180 H181 S235 A237 I238 T272 K273 A274 P275 W277 R280 K283 Q286 F287 W288 E300 F303 F322 R418
Annotation score1
Enzymatic activity
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004130 cytochrome-c peroxidase activity
GO:0009055 electron transfer activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0098869 cellular oxidant detoxification

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4b2n, PDBe:4b2n, PDBj:4b2n
PDBsum4b2n
PubMed23922395
UniProtQ7X0P3

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