Structure of PDB 4pxh Chain C Binding Site BS01

Receptor Information
>4pxh Chain C (length=409) Species: 1001349 (Streptomyces sp. Acta 2897) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DISTINLTDPRTYEVNDLSEYWRQLRTTRPLYWHPPVGDAPGFWVVSRYA
DVMALYKDNKKLTSEKGNVLVTLLAGGDSAAGKMLAVTDGAMHRGLRNVL
LKSFSPQALKPIVDQIRVNTTRLVVDAARRGECDFAADVAEQIPLNTISD
LLGVPAADREFLLKLNKSALSSEDADQSATDAWLARNEILLYFSELVAER
RAKPTEDVISVLANSMVDGKPLTEEVIVLNCYSLILGGDETSRLSMIDSV
QTFTQYPDQWELLRDGKVTLESATEEVLRWATPAMHFGRRAVTDMELHGQ
VIAAGDVVTLWNNSANRDEEVFADPYAFDLNRSPNKHITFGYGPHFCLGA
YLGRAEVHALLDALRTYTTGFEITGEPQRIHSNFLTGLSRLPVRIQPNEA
AIAAYDSDN
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 chain4pxh Chain C 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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PDB4pxh The structure of a transient complex of a nonribosomal Peptide synthetase and a cytochrome p450 monooxygenase.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		Y66 L95 A96 H103 R107 F114 G247 G248 T251 F297 R299 T349 F350 G351 H355 C357 G359
Binding residue
(residue number reindexed from 1)		Y56 L85 A86 H93 R97 F104 G237 G238 T241 F287 R289 T339 F340 G341 H345 C347 G349
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) S171 G237 E240 T241 S242 C347 L348 G349 E356 L385
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:4pxh, PDBe:4pxh, PDBj:4pxh
PDBsum4pxh
PubMed25044735
UniProtF2YRY7

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