Structure of PDB 2zqx Chain B Binding Site BS01

Receptor Information
>2zqx Chain B (length=411) Species: 1423 (Bacillus subtilis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PHDKSLDNSLTLLKEGYLFIKNRTERYNSDLFQARLLGKNFICMTGAEAA
KVFYDTDRFQRQNALPKRVQKSLFGVNAIQGMDGSAHIHRKMLFLSLMTP
PHQKRLAELMTEEWKAAVTRWEKADEVVLFEEAKEILCRVACYWAGVPLK
ETEVKERADDFIDMVDAFGAVGPRHWKGRRARPRAEEWIEVMIEDARAGL
LKTTSGTALHEMAFHTQEDGSQLDSRMAAIELINVLRPIVAISYFLVFSA
LALHEHPKYKEWLRSGNSREREMFVQEVRRYYPFGPFLGALVKKDFVWNN
CEFKKGTSVLLDLYGTNHDPRLWDHPDEFRPERFAEREENLFDMIPQGGG
HAEKGHRCPGEGITIEVMKASLDFLVHQIEYDVPEQSLHYSLARMPSLPE
SGFVMSGIRRK
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 chain2zqx Chain B 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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PDB2zqx Understanding substrate misrecognition of hydrogen peroxide dependent cytochrome P450 from Bacillus subtilis.
Resolution2.37 Å
Binding residue
(original residue number in PDB)		Y59 R66 I84 H92 K96 F99 M103 P243 I244 I247 F289 L293 Q352 H361 C363 P364 G365 T369
Binding residue
(residue number reindexed from 1)		Y54 R61 I79 H87 K91 F94 M98 P238 I239 I242 F284 L288 Q347 H356 C358 P359 G360 T364
Annotation score1
Enzymatic activity
Enzyme Commision number 1.11.2.4: fatty-acid peroxygenase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0020037 heme binding
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:2zqx, PDBe:2zqx, PDBj:2zqx
PDBsum2zqx
PubMed20697922
UniProtO31440|CYPC_BACSU Fatty-acid peroxygenase (Gene Name=cypC)

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