Structure of PDB 4kky Chain X Binding Site BS01

Receptor Information
>4kky Chain X (length=411) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ETIQSNANLAPLPPHVPEHLVFDFDMYNPSNLSAGVQEAWAVLQESNVPD
LVWTRSNGGHWIATRGQLIREAYEDYRHFSSESPFIPREAGEAYDFIPTS
MDPPEQRQFRCLANQVVGMPVVDKLENRIQELASSLIESLRPQGQCNFTE
DYAEPFPIRIFMLLAGLPEEDIPHLKYLTDQMTRPDGSMTFAEAKEALYD
YLIPIIEQRRQKPGTDAISIVANGQVNGRPITSDEAKRMCGLLLVGGLDT
VVNFLSFSMEFLAKSPEHRQELIERPERIPAASEELLRRFSLVADGRILT
SDYEFHGVQLKKGDQILLPQMLSGLDERENAAPMHVDFSRQKVSHTTFGH
GSHLCLGQHLARREIIVTLKEWLTRIPDFSIAPGAQIQHKSGIVSGVQAL
PLVWDPATTKA
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 chain4kky Chain X Residue 501 [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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PDB4kky To be determined.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		P100 T101 R112 F163 G248 G249 T252 V253 V295 D297 R299 Q322 T349 F350 G351 H355 C357 G359 A363
Binding residue
(residue number reindexed from 1)		P98 T99 R110 F161 G246 G247 T250 V251 V293 D295 R297 Q320 T347 F348 G349 H353 C355 G357 A361
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) G248 D251 C357 V396
Catalytic site (residue number reindexed from 1) G246 D249 C355 V394
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
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Cellular Component
External links
PDB RCSB:4kky, PDBe:4kky, PDBj:4kky
PDBsum4kky
PubMed
UniProtP00183|CPXA_PSEPU Camphor 5-monooxygenase (Gene Name=camC)

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