Structure of PDB 4pwv Chain A Binding Site BS01

Receptor Information
>4pwv Chain A (length=411) Species: 1001349 (Streptomyces sp. Acta 2897) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PIPDDISTINLTDPRTYEVNDLSEYWRQLRTTRPLYWHPPVGDAPGFWVV
SRYADVMALYKDNKKLTSEKGNVLVTLLAGGDSAAGKMLAVTDGAMHRGL
RNVLLKSFSPQALKPIVDQIRVNTTRLVVDAARRGECDFAADVAEQIPLN
TISDLLGVPAADREFLLKLNKSALSSEDADQSATDAWLARNEILLYFSEL
VAERRAKPTEDVISVLANSMVDGKPLTEEVIVLNCYSLILGGDETSRLSM
IDSVQTFTQYPDQWELLRDGKVTLESATEEVLRWATPAMHFGRRAVTDME
LHGQVIAAGDVVTLWNNSANRDEEVFADPYAFDLNRSPNKHITFGYGPHF
CLGAYLGRAEVHALLDALRTYTTGFEITGEPQRIHSNFLTGLSRLPVRIQ
PNEAAIAAYDS
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 chain4pwv Chain A 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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PDB4pwv The structure of a transient complex of a nonribosomal Peptide synthetase and a cytochrome p450 monooxygenase.
Resolution3.0 Å
Binding residue
(original residue number in PDB)		L95 A96 R107 G247 G248 T251 F297 R299 T349 F350 G351 H355 C357 L358 G359
Binding residue
(residue number reindexed from 1)		L89 A90 R101 G241 G242 T245 F291 R293 T343 F344 G345 H349 C351 L352 G353
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S181 G247 E250 T251 S252 C357 L358 G359 E366 L395
Catalytic site (residue number reindexed from 1) S175 G241 E244 T245 S246 C351 L352 G353 E360 L389
Enzyme Commision number 1.14.14.1: unspecific monooxygenase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0008395 steroid hydroxylase activity
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0020037 heme binding
GO:0036199 cholest-4-en-3-one 26-monooxygenase activity
GO:0046872 metal ion binding
Biological Process
GO:0006707 cholesterol catabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4pwv, PDBe:4pwv, PDBj:4pwv
PDBsum4pwv
PubMed25044735
UniProtF2YRY7

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