Structure of PDB 2z97 Chain A Binding Site BS01

Receptor Information
>2z97 Chain A (length=405) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLAPLPPHVPEHLVFDFDMYNPSNLSAGVQEAWAVLQESNVPDLVWTRCN
GGHWIATRGQLIREAYEDYRHFSSECPFIPREAGEAYDFIPTSMDPPEQR
QFRALANQVVGMPVVDKLENRIQELACSLIESLRPQGQCNFTEDYAEPFP
IRIFMLLAGLPEEDIPHLKYLTDQMTRPDGSMTFAEAKEALYDYLIPIIE
QRRQKPGTDAISIVANGQVNGRPITSDEAKRMCGLLLVGGLDTVVNFLSF
SMEFLAKSPEHRQELIERPERIPAACEELLRRFSLVADGRILTSDYEFHG
VQLKKGDQILLPQMLSGLDERENACPMHVDFSRQKVSHTTFGHGSHLCLG
QHLARREIIVTLKEWLTRIPDFSIAPGAQIQHKSGIVSGVQALPLVWDPA
TTKAV
Ligand information
Ligand ID7HE
InChIInChI=1S/C32H30N4O2.Fe/c1-8-21-18(5)26-12-24-16(3)17(4)25(33-24)13-31-23(10-11-32(37)38)20(7)28(36-31)15-30-22(9-2)19(6)27(35-30)14-29(21)34-26;/h8-9,12-15H,1-2,10-11H2,3-7H3,(H,37,38);/q-4;+4/b24-12-,25-13-,26-12-,27-14-,28-15-,29-14-,30-15-,31-13-;
InChIKeyNDBAFPNZLVVOKH-DMXNWQPRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.5Cc1c(c2n3c1C=C4C(=C(C5=Cc6c(c(c7n6[Fe@]3(N45)N8C(=C7)C(=C(C8=C2)CCC(=O)O)C)C=C)C)C=C)C)C
CACTVS 3.385Cc1c(C)c2C=C3[N@@]4C(=Cc5n6c(C=C7[N@@]8C(=Cc1n2[Fe@]468)C(=C7C=C)C)c(C)c5C=C)C(=C3CCC(O)=O)C
ACDLabs 12.01O=C(O)CCC1=C(C2=Cc5c(\C=C)c(c6C=C8C(\C=C)=C(C7=Cc4c(c(c3C=C1N2[Fe](n34)(n56)N78)C)C)C)C)C
CACTVS 3.385Cc1c(C)c2C=C3[N]4C(=Cc5n6c(C=C7[N]8C(=Cc1n2[Fe]468)C(=C7C=C)C)c(C)c5C=C)C(=C3CCC(O)=O)C
OpenEye OEToolkits 1.7.5Cc1c(c2n3c1C=C4C(=C(C5=Cc6c(c(c7n6[Fe]3(N45)N8C(=C7)C(=C(C8=C2)CCC(=O)O)C)C=C)C)C=C)C)C
FormulaC32 H30 Fe N4 O2
Name7-METHYL-7-DEPROPIONATEHEMIN
ChEMBL
DrugBank
ZINC
PDB chain2z97 Chain A Residue 417 [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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PDB2z97 A role of the heme-7-propionate side chain in cytochrome P450cam as a gate for regulating the access of water molecules to the substrate-binding site
Resolution1.8 Å
Binding residue
(original residue number in PDB)		T101 R112 L244 G248 T252 T349 F350 G351 H355 C357 G359
Binding residue
(residue number reindexed from 1)		T92 R103 L235 G239 T243 T340 F341 G342 H346 C348 G350
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.00,Kd=1.0uM
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) R177 G239 D242 T243 V244 C348 L349 G350 E357 V387
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:2z97, PDBe:2z97, PDBj:2z97
PDBsum2z97
PubMed19133773
UniProtP00183|CPXA_PSEPU Camphor 5-monooxygenase (Gene Name=camC)

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