Structure of PDB 6ro8 Chain A Binding Site BS01

Receptor Information
>6ro8 Chain A (length=413) Species: 40216 (Acinetobacter radioresistens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SFHAELQQKGKNFDMFAVPYQQDPALALKEFRAQLPIFFSEAMGYWIVTR
YEDVKAIFRDPITFSACNALEKLTPSCPEALKILEKYKYGMNRTLVNEDE
PVHMERRRALMDAFTPQNLEEHQHFVRELVRKKVDGFIYKGRADLVQEML
WEIPLMVALHFLGVPEDDMQELRKFAVAHTVNTWGRPTLEQQLEVAEGVG
QFWEYSGRVLEKMKNNPEGKGWMYDMIAKNRVMPEVVTDNYLHSMMMAIM
VAAHETTALASANALKLLLADRKVWKKICDNPQLIPGAVEECLRHSGSVV
AWRRQVTTESEVSGVKFRKGDKLFLVSASANHDELHFENADELDIYRDNA
IEHLTFGYGAHQCMGKNIGRMEMCIFIEELSRRIPDLKLCEQEFTYLANT
SFRGPEALWTEWQ
Ligand information
Ligand IDHEM
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,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyKABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C
ACDLabs 12.01C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O
FormulaC34 H32 Fe N4 O4
NamePROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBankDB18267
ZINC
PDB chain6ro8 Chain A Residue 500 [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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PDB6ro8 Crystal structure of bacterial CYP116B5 heme domain: New insights on class VII P450s structural flexibility and peroxygenase activity.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		F76 L113 V114 M122 R126 A270 A271 T274 T275 S316 V317 R322 T373 F374 G375 H379 C381 G383
Binding residue
(residue number reindexed from 1)		F58 L95 V96 M104 R108 A252 A253 T256 T257 S298 V299 R304 T355 F356 G357 H361 C363 G365
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) V199 E273 T274 C381 M382 G383
Catalytic site (residue number reindexed from 1) V181 E255 T256 C363 M364 G365
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0020037 heme binding

View graph for
Molecular Function
External links
PDB RCSB:6ro8, PDBe:6ro8, PDBj:6ro8
PDBsum6ro8
PubMed31430491
UniProtG9BWN9

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