Structure of PDB 2feu Chain A Binding Site BS01

Receptor Information
>2feu Chain A (length=404) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LAPLPPHVPEHLVFDFDMYNPSNLSAGVQEAWAVLQESNVPDLVWTRCNG
GHWIATRGQLIREAYEDYRHFSSECPFIPREAGEAYDFIPTSMDPPEQRQ
FRALANQVVGMPVVDKLENRIQELACSLIESLRPQGQCNFTEDYAEPFPI
RIFMLLAGLPEEDIPHLKYLTDQMTRPDGSMTFAEAKEALYDYLIPIIEQ
RRQKPGTDAISIVANGQVNGRPITSDEAKRMCGLLLVGGLDTVVNFLSFS
MEFLAKSPEHRQELIERPERIPAACEELLRRFSLVADGRILTSDYEFHGV
QLKKGDQILLPQMLSGLDERENACPMHVDFSRQKVSHTTFGHGSHLCLGQ
HLARREIIVTLKEWLTRIPDFSIAPGAQIQHKSGIVSGVQALPLVWDPAT
TKAV
Ligand information
Ligand IDMNR
InChIInChI=1S/C34H34N4O4.Mn/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;+7/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyUAPHVASSHGRKEN-RGGAHWMASA-L
SMILES
SoftwareSMILES
CACTVS 3.370CC1=C(CCC(O)=O)C2=CC3=[N+]4C(=Cc5n6c(C=C7C(=C(C=C)C8=[N+]7[Mn+3]46[N]2C1=C8)C)c(C=C)c5C)C(=C3CCC(O)=O)C
OpenEye OEToolkits 1.7.2Cc1c2cc3[n+]4c(cc5c(c(c6n5[Mn@+3]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)C)C=C)C(=C3C=C)C
OpenEye OEToolkits 1.7.2Cc1c2cc3[n+]4c(cc5c(c(c6n5[Mn+3]47n2c(c1CCC(=O)O)cc8[n+]7c(c6)C(=C8CCC(=O)O)C)C)C=C)C(=C3C=C)C
CACTVS 3.370CC1=C(CCC(O)=O)C2=CC3=[N@@+]4C(=Cc5n6c(C=C7C(=C(C=C)C8=[N@@+]7[Mn+3]46[N@@]2C1=C8)C)c(C=C)c5C)C(=C3CCC(O)=O)C
ACDLabs 12.01O=C(O)CCC5=C(c4cc3C(/C=C)=C(C2=Cc8c(c(c7cc1C(=C(C6=[n+]1[Mn+3]([n+]23)(n4C5=C6)n78)CCC(=O)O)C)C)/C=C)C)C
FormulaC34 H32 Mn N4 O4
NamePROTOPORPHYRIN IX CONTAINING MN
ChEMBL
DrugBank
ZINC
PDB chain2feu Chain A Residue 730 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2feu The status of high-valent metal oxo complexes in the P450 cytochromes.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		T101 R112 L244 G248 G249 T252 V295 D297 R299 Q322 T349 F350 G351 H355 C357 G359
Binding residue
(residue number reindexed from 1)		T91 R102 L234 G238 G239 T242 V285 D287 R289 Q312 T339 F340 G341 H345 C347 G349
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R186 G248 D251 T252 V253 C357 L358 G359 E366 V396
Catalytic site (residue number reindexed from 1) R176 G238 D241 T242 V243 C347 L348 G349 E356 V386
Enzyme Commision number 1.14.15.1: camphor 5-monooxygenase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0005515 protein binding
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0018683 camphor 5-monooxygenase activity
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0019383 (+)-camphor catabolic process
Cellular Component
GO:0005737 cytoplasm

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Molecular Function
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Biological Process
View graph for
Cellular Component
External links
PDB RCSB:2feu, PDBe:2feu, PDBj:2feu
PDBsum2feu
PubMed16510191
UniProtP00183|CPXA_PSEPU Camphor 5-monooxygenase (Gene Name=camC)

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