Structure of PDB 7shi Chain A Binding Site BS01

Receptor Information
>7shi Chain A (length=391) Species: 40318 (Streptomyces nodosus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
PPPSLEDAAPSVLRLSPLLRELQMRAPVTKIRTPAGDEGWLVTRHAELKQ
LLHDERLARAHADPANAPRYVKSPLMDLLIMDDVEAARAAHAELRTLLTP
QFSARRVLNMMPMVEGIAEQILNGFAAQEQPADLRGNFSLPYSLTVLCAL
IGIPLQEQGQLLAVLGEMATLNDAESVARSQAKLFGLLTDLAGRKRAEPG
DDVISRLCETVPEDERIGPIAASLLFAGLDSVATHVDLGVVLFTQYPDQL
KEALADEKLMRSGVEEILRAAKAGGSGAALPRYATDDIEIADVTIRTGDL
VLLDFTLVNFDEAVFDDADLFDIRRSPNEHLTFGHGMWHCIGAPLARMML
KTAYTQLFTRLPGLKLASSVEELQVTSGQLNGGLTELPVTW
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 chain7shi Chain A Residue 401 [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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PDB7shi Structural analysis of P450 AmphL from Streptomyces nodosus provides insights into substrate selectivity of polyene macrolide antibiotic biosynthetic P450s.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		R64 H96 R100 F107 L229 A232 G233 S236 V237 H240 R287 F310 T337 F338 C345 G347
Binding residue
(residue number reindexed from 1)		R59 H91 R95 F102 L224 A227 G228 S231 V232 H235 R282 F305 T332 F333 C340 G342
Annotation score1
Enzymatic activity
Enzyme Commision number ?
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

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Molecular Function
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Biological Process
External links
PDB RCSB:7shi, PDBe:7shi, PDBj:7shi
PDBsum7shi
PubMed35189143
UniProtQ93NX6

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