Structure of PDB 1k2o Chain B Binding Site BS02

Receptor Information
>1k2o Chain B (length=406) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ANLAPLPPHVPEHLVFDFDMYNPSNLSAGVQEAWAVLQESNVPDLVWTRC
NGGHWIATRGQLIREAYEDYRHFSSECPFIPREAGEAYDFIPTSMDPPEQ
RQFRALANQVVGMPVVDKLENRIQELACSLIESLRPQGQCNFTEDYAEPF
PIRIFMLLAGLPEEDIPHLKYLTDQMTRPDGSMTFAEAKEALYDYLIPII
EQRRQKPGTDAISIVANGQVNGRPITSDEAKRMCGLLLVGGLDTVVNFLS
FSMEFLAKSPEHRQELIERPERIPAACEELLRRFSLVADGRILTSDYEFH
GVQLKKGDQILLPQMLSGLDERENAAPMHVDFSRQKVSHTTFGHGSHLCL
GQHLARREIIVTLKEWLTRIPDFSIAPGAQIQHKSGIVSGVQALPLVWDP
ATTKAV
Ligand information
Ligand IDRFA
InChIInChI=1S/C34H47F8N3.C10H16N2.C10H12N2.Ru/c1-14-2-4-43-21(6-14)22-13-15(3-5-44-22)12-20-25(35)27(37)23(28(38)26(20)36)24-29(39)31(41)34(32(42)30(24)40)45-33-18-8-16-7-17(10-18)11-19(33)9-16;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h6,15-34,45H,2-5,7-13H2,1H3;1-8H2;1,4-5,8H,2-3,6-7H2;/q3*-2;+8/b;2*10-9-;/t15-,16-,17+,18-,19+,20-,21?,22-,23+,24-,25-,26+,27+,28+,29-,30+,31-,32+,33-,34?;;;/m1.../s1
InChIKeyQXSHRHKMCRAIGC-QMGQRXOWSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1=CC2C3CC(CCN3[Ru+2]45(N2CC1)(N6CCCCC6=C7N4CCCC7)N8CCC=CC8=C9N5C=CCC9)CC1C(C(C(C(C1F)F)C1C(C(C(C(C1F)F)NC1C2CC3CC(C2)CC1C3)F)F)F)F
ACDLabs 10.04FC4C(F)C(NC3C1CC2CC(C1)CC3C2)C(F)C(F)C4C5C(F)C(F)C(C(F)C5F)CC6CC8N(CC6)[Ru+2]%11%13(N7CCC(=CC78)C)(n9C=CCCc9c%10C=CCCn%10%11)n%14c(c%12n%13CCCC%12)CCCC%14
CC1=C[C@H]2[C@H]3C[C@H](CCN3[Ru++]45(N2CC1)(N6CCCCC6=C7CCCCN47)N8CCC=CC8=C9CCC=CN59)C[C@H]%10[C@H](F)[C@@H](F)[C@H]([C@H](F)[C@@H]%10F)[C@@H]%11[C@@H](F)[C@@H](F)[C@H](N[C@H]%12C%13CC%14CC(C%13)CC%12C%14)[C@@H](F)[C@H]%11F
CACTVS 3.341CC1=C[CH]2[CH]3C[CH](CCN3[Ru++]45(N2CC1)(N6CCCCC6=C7CCCCN47)N8CCC=CC8=C9CCC=CN59)C[CH]%10[CH](F)[CH](F)[CH]([CH](F)[CH]%10F)[CH]%11[CH](F)[CH](F)[CH](N[CH]%12C%13CC%14CC(C%13)CC%12C%14)[CH](F)[CH]%11F
FormulaC54 H75 F8 N7 Ru
NameDELTA-BIS(2,2'-BIPYRIDINE)-(5-METHYL-2-2'-BIPYRIDINE)-C2-ADAMANTANE RUTHENIUM (II)
ChEMBL
DrugBank
ZINC
PDB chain1k2o Chain B Residue 902 [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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PDB1k2o Probing the open state of cytochrome P450cam with ruthenium-linker substrates.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		F87 A92 G93 E94 Y96 M184 T185 P187 F193 I395
Binding residue
(residue number reindexed from 1)		F79 A84 G85 E86 Y88 M176 T177 P179 F185 I387
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) R178 G240 D243 T244 V245 C349 L350 G351 E358 V388
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

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1k2o, PDBe:1k2o, PDBj:1k2o
PDBsum1k2o
PubMed11606730
UniProtP00183|CPXA_PSEPU Camphor 5-monooxygenase (Gene Name=camC)

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