Structure of PDB 4b2n Chain B Binding Site BS02

Receptor Information
>4b2n Chain B (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 B Residue 701 [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)		C390 C393 H394 T421 I426 T428 Y501 I502 A503 P504 L506 Y515 F516 H517 L524 V527 L528 H641 F643
Binding residue
(residue number reindexed from 1)		C376 C379 H380 T407 I412 T414 Y487 I488 A489 P490 L492 Y501 F502 H503 L510 V513 L514 H627 F629
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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