Structure of PDB 3lxh Chain B Binding Site BS01

Receptor Information
>3lxh Chain B (length=405) Species: 279238 (Novosphingobium aromaticivorans DSM 12444) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HRVAPPPHVPGHLIREIDAYDLDGLEQGFHEAWKRVQQPDTPPLVWTPFT
GGHWIATRGTLIDEIYRSPERFSSRVIWVPREAGEAYDMVPTKLDPPEHT
PYRKAIDKGLNLAEIRKLEDQIRTIAVEIIEGFADRGHCEFGSEFSTVFP
VRVFLALAGLPVEDATKLGLLANEMTRPSGNTPEEQGRSLEAANKGFFEY
VAPIIAARRGGSGTDLITRILNVEIDGKPMPDDRALGLVSLLLLGGLDTV
VNFLGFMMIYLSRHPETVAEMRREPLKLQRGVEELFRRFAVVSDARYVVS
DMEFHGTMLKEGDLILLPTALHGLDDRHHDDPMTVDLSRRDVTHSTFAQG
PHRCAGMHLARLEVTVMLQEWLARIPEFRLKDRAVPIYHSGIVAAVENIP
LEWEP
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 chain3lxh Chain B Residue 422 [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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PDB3lxh Molecular characterization of a class I P450 electron transfer system from Novosphingobium aromaticivorans DSM12444
Resolution2.2 Å
Binding residue
(original residue number in PDB)		P102 H110 R114 G256 G257 T260 V303 D305 R307 T357 F358 A359 H363 C365 G367
Binding residue
(residue number reindexed from 1)		P91 H99 R103 G245 G246 T249 V292 D294 R296 T346 F347 A348 H352 C354 G356
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) R188 G256 D259 T260 V261 C365 A366 G367 E374 V404
Catalytic site (residue number reindexed from 1) R177 G245 D248 T249 V250 C354 A355 G356 E363 V393
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
GO:0046872 metal ion binding
Cellular Component
GO:0016020 membrane

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:3lxh, PDBe:3lxh, PDBj:3lxh
PDBsum3lxh
PubMed20576606
UniProtQ2GB12

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