Structure of PDB 5e58 Chain F Binding Site BS01

Receptor Information
>5e58 Chain F (length=458) Species: 56216 (Neotoma lepida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HLPPGPRPLPLLGNLLQMDRGGFLNSFMRIREKYGDVFTVHLGPRPVVML
YGTEAIREALVDQAEAFSGRGTIAVIKPVIGDYGMIFSNGERWKVLRRFS
LATMRDSVEDRIQEEAQCLVEELQKSQGAPLDPTFLFQCITANIICSIVF
GERYDYKDRQFLRLLDLFYRTFSLMSSFSSQVFELFSGFMKYFPGAHRQI
TRNLQEILDYVGQSVEKHRATLDPSNPRDFIDTYLLRMEKEKSNQHTEFH
HQNLLISVLSLFFAGTETTSTTLRYGFLLMLKYPHVAEKVQKEIDQVIGS
HRLPTLEDRTKMPYTDAVIHEIQRFSDLAPIGAPHKVTKDTLFRGYLLPK
NTEVYPILSSALHDPQYFEQPGTFNPDHFLDANGALKKSEAFMPFSIGKR
ICLGEGIARNELFLFFTTILQNFSVSSSVAPKDIDLSPKESGIGKVPQTY
QISFLARH
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 chain5e58 Chain F 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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PDB5e58 Structure-Function Analysis of Mammalian CYP2B Enzymes Using 7-Substituted Coumarin Derivatives as Probes: Utility of Crystal Structures and Molecular Modeling in Understanding Xenobiotic Metabolism.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		R98 I114 W121 R125 I179 A298 T302 T303 H369 P428 F429 S430 R434 C436 L437 G438
Binding residue
(residue number reindexed from 1)		R70 I86 W93 R97 I145 A264 T268 T269 H335 P394 F395 S396 R400 C402 L403 G404
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T302 F429 C436
Catalytic site (residue number reindexed from 1) T268 F395 C402
Enzyme Commision number 1.14.14.1: unspecific monooxygenase.
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:0016712 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, reduced flavin or flavoprotein as one donor, and incorporation of one atom of oxygen
GO:0020037 heme binding

View graph for
Molecular Function
External links
PDB RCSB:5e58, PDBe:5e58, PDBj:5e58
PDBsum5e58
PubMed26826176
UniProtJ9JD66

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