Structure of PDB 8dsg Chain B Binding Site BS01

Receptor Information
>8dsg Chain B (length=451) Species: 1404 (Priestia megaterium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TIKEMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTR
YLSSQRLIKEACDESRFDKTLSQGLKFLRDFLGDGLATSWTHEKNWKKAH
NILLPSFSQQAMKGYHASMVDIAVQLVQKWERLNADEHIEVSEDMTRLTL
DTIGLCGFNYRFNSFYRDQPHPFIISMVRALDEVMNKLQRANPDDPAYDE
NKRQFQEDIKVMNDLVDKIIADRKATDDLLTQMLNGKDPETGEPLDDGNI
RYQIITFLYAGVEGTSGLLSFALYFLVKNPHVLQKVAEEAARVLVDPVPS
YKQVKQLKYVGMVLNEALRLWPVVPVFSLYAKEDTVLGGEYPLEKGDEVM
VLIPQLHRDKTVWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRASPGQQ
FALHEATLVLGMMLKHFDFEDHTNYELDIKELQTLKPKGFVVKAKSKKIP
L
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 chain8dsg Chain B 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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PDB8dsg Chemodivergent C(sp3)-H and C(sp2)-H cyanomethylation using engineered carbene transferases
Resolution1.87 Å
Binding residue
(original residue number in PDB)		K69 L86 A87 W96 F261 A264 V328 F331 P392 F393 G394 R398 S400 P401 G402 A406
Binding residue
(residue number reindexed from 1)		K69 L86 A87 W96 F257 A260 V324 F327 P388 F389 G390 R394 S396 P397 G398 A402
Annotation score4
Enzymatic activity
Enzyme Commision number 1.14.14.1: unspecific monooxygenase.
1.6.2.4: NADPH--hemoprotein reductase.
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

View graph for
Molecular Function
External links
PDB RCSB:8dsg, PDBe:8dsg, PDBj:8dsg
PDBsum8dsg
PubMed36875868
UniProtP14779|CPXB_PRIM2 Bifunctional cytochrome P450/NADPH--P450 reductase (Gene Name=cyp102A1)

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