Structure of PDB 5ik1 Chain A Binding Site BS01

Receptor Information
>5ik1 Chain A (length=394) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ANLAPLPPHVPEHLVFDFDMYNPSNLSAGVQEAWAVLQESNVPDLVWTRC
NGGHWIATRGQLIREAYEDYRHFSSECPFIPSMDPPEQRQFRALANQVVG
MPVVDKLENRIQELACSLIESLRPQGQCNFTEDYAEPFPIRIFMLLAGLP
EEDIPHLKYLTDQMTRPDGSMTFAEAKEALYDYLIPIIEQRRQKPGTDAI
SIVANGQVNGRPITSDEAKRMCGLLLVGGLDTVVNFLSFSMEFLAKSPEH
RQELIERPERIPAACEELLRRFSLVADGRILTSDYEFHGVQLKKGDQILL
PQMLSGLDERENAAPMHVDFSRQKVSHTTFGHGSHLCLGQHLARREIIVT
LKEWLTRIPDFSIAPGAQIQHKSGIVSGVQALPLVWDPATTKAV
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 chain5ik1 Chain A Residue 501 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5ik1 Effector Roles of Putidaredoxin on Cytochrome P450cam Conformational States.
Resolution1.53 Å
Binding residue
(original residue number in PDB)		R112 L245 G248 G249 T252 V253 D297 R299 Q322 T349 F350 G351 H355 C357 G359 A363
Binding residue
(residue number reindexed from 1)		R92 L225 G228 G229 T232 V233 D277 R279 Q302 T329 F330 G331 H335 C337 G339 A343
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) R166 G228 D231 T232 V233 C337 L338 G339 E346 V376
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:5ik1, PDBe:5ik1, PDBj:5ik1
PDBsum5ik1
PubMed27452076
UniProtP00183|CPXA_PSEPU Camphor 5-monooxygenase (Gene Name=camC)

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