Structure of PDB 6wpl Chain A Binding Site BS01

Receptor Information
>6wpl Chain A (length=406) Species: 1856685 (Pseudomonas sp. TCU-HL1) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ANLAPLPPHVPEHLVFDFDMYNPPNISEGVQKAWATLQGPNVPNIVWTRC
NGGHWIATRGRLIREAFEDPAHFSSECPFIPREAGEAYDFIPTSMDPPEQ
RQFRALASSVVGMPVVDKMEGHIRELACSLIDNIRLQGHCNFTEDFAEPF
PIRIFMLLAGLPDKDIPHLKYLSDQMTRPDGSMTFAEARDALYEYLMPII
AERKLKPCTDAISVIANGQVNGRPITSDEAKKMCGLLLVGGLDTVVNFLS
FCMEFLAKSPEHRKELIEHPERIPAATEELLRRFSLVADGRILKSDLEFH
GVLLKKGDQILLPQLLSGLDERENACPMHVDFGRQKVSHTTFGHGSHLCL
GQHLARREIVTTLREWLARIPDFAIAPGAQVRHQSGIVSGVHALPLVWDP
ATTKAV
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 chain6wpl Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB6wpl Unexpected Differences between Two Closely Related Bacterial P450 Camphor Monooxygenases.
Resolution2.097 Å
Binding residue
(original residue number in PDB)		T101 R112 L245 T252 V295 D297 R299 Q322 T349 F350 G351 H355 C357 G359
Binding residue
(residue number reindexed from 1)		T93 R104 L237 T244 V287 D289 R291 Q314 T341 F342 G343 H347 C349 G351
Annotation score4
Enzymatic activity
Catalytic site (original residue number in PDB) R186 D251 T252 C357 L358 G359
Catalytic site (residue number reindexed from 1) R178 D243 T244 C349 L350 G351
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

View graph for
Molecular Function
External links
PDB RCSB:6wpl, PDBe:6wpl, PDBj:6wpl
PDBsum6wpl
PubMed32551522
UniProtA0A1B3EAY9

[Back to BioLiP]