Structure of PDB 2ca0 Chain A Binding Site BS01

Receptor Information
>2ca0 Chain A (length=393) Species: 54571 (Streptomyces venezuelae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VLDLGALGQDFAADPYPTYARLRAEGPAHRVRTPEGDEVWLVVGYDRARA
VLADPRFSKDWRNSTTPLTEAEAALNHNMLESDPPRHTRLRKLVAREFTM
RRVELLRPRVQEIVDGLVDAMLAAPDGRADLMESLAWPLPITVISELLGV
PEPDRAAFRVWTDAFVFPDDPAQAQTAMAEMSGYLSRLIDSKRGQDGEDL
LSALVRTSDEDGSRLTSEELLGMAHILLVAGHETTVNLIANGMYALLSHP
DQLAALRADMTLLDGAVEEMLRYEGPVESATYRFPVEPVDLDGTVIPAGD
TVLVVLADAHRTPERFPDPHRFDIRRDTAGHLAFGHGIHFCIGAPLARLE
ARIAVRALLERCPDLALDVSPGELVWYPNPMIRGLKALPIRWR
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 chain2ca0 Chain A Residue 1407 [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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PDB2ca0 Crystal Structure of Yc-17-Bound Cytochrome P450 Pikc (Cyp107L1)
Resolution2.85 Å
Binding residue
(original residue number in PDB)		L93 H100 R104 I239 L240 A243 G244 T247 T248 T294 R296 A346 F347 G348 H352 C354 I355
Binding residue
(residue number reindexed from 1)		L80 H87 R91 I226 L227 A230 G231 T234 T235 T281 R283 A333 F334 G335 H339 C341 I342
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D23 P47 F180 A243 E246 T247 T248 V290 C354 I355 G356 E363 I395
Catalytic site (residue number reindexed from 1) D10 P34 F167 A230 E233 T234 T235 V277 C341 I342 G343 E350 I382
Enzyme Commision number 1.14.15.33: pikromycin synthase.
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
Biological Process
GO:0017000 antibiotic biosynthetic process
GO:0033068 macrolide biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2ca0, PDBe:2ca0, PDBj:2ca0
PDBsum2ca0
PubMed
UniProtO87605|PIKC_STRVZ Cytochrome P450 monooxygenase PikC (Gene Name=pikC)

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