Structure of PDB 5it1 Chain C Binding Site BS01

Receptor Information
>5it1 Chain C (length=395) Species: 1950 (Streptomyces peucetius) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TAGAPAAPKARSCPFLPPDGIADIRAAAPVTRATFTSGHEAWLVTGYEQV
RAVLRDPSFSVGVPHALHTQDGVVTQKPGRGSLLWQDAPEHTDDRKLLAK
EFTVRRMQALRPNIQRIVDEHLDAIEARGGPVDLVKTFANPVPSMVISDL
FGVPAERRAEFQEIAEAMMRVDQDAAATEAAGMRLGGLLYQLVQERRANP
GDDLISALITTEDPDGVIDDMFLMNAAGTLLIAAHDTTACMIGLGTALLL
DRPDQLALLQKDPSLIGNAVEELLRYLTIGQFGAERVATQDGEIGGVRIA
KGEQVVTHLLSADFDPAFVEDPERFDITRRPAPHLAFGFGAHQCIGQQLA
RIELQIVFGTLFRRFPTLRLAKPVEELRFRNDMVFYGVHELPVTW
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 chain5it1 Chain C Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5it1 Crystal Structure of Cytochrome P450 (CYP105P2) from Streptomyces peucetius and Its Conformational Changes in Response to Substrate Binding
Resolution2.1 Å
Binding residue
(original residue number in PDB)		H95 R99 A237 A238 T241 I283 R290 A340 F341 H346 C348 I349 L353 A354
Binding residue
(residue number reindexed from 1)		H91 R95 A233 A234 T237 I279 R286 A336 F337 H342 C344 I345 L349 A350
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) R174 A237 D240 T241 T242 G284 C348 I349 G350 E357 F389
Catalytic site (residue number reindexed from 1) R170 A233 D236 T237 T238 G280 C344 I345 G346 E353 F385
Enzyme Commision number 1.14.14.1: unspecific monooxygenase.
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:0016712 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, reduced flavin or flavoprotein as one donor, and incorporation of one atom of oxygen
GO:0020037 heme binding
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:5it1, PDBe:5it1, PDBj:5it1
PDBsum5it1
PubMed27231902
UniProtQ70AS3

[Back to BioLiP]