Structure of PDB 5e58 Chain A Binding Site BS02

Receptor Information
>5e58 Chain A (length=464) Species: 56216 (Neotoma lepida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HLPPGPRPLPLLGNLLQMDRGGFLNSFMRIREKYGDVFTVHLGPRPVVML
YGTEAIREALVDQAEAFSGRGTIAVIKPVIGDYGMIFSNGERWKVLRRFS
LATMRDFGMGKRSVEDRIQEEAQCLVEELQKSQGAPLDPTFLFQCITANI
ICSIVFGERYDYKDRQFLRLLDLFYRTFSLMSSFSSQVFELFSGFMKYFP
GAHRQITRNLQEILDYVGQSVEKHRATLDPSNPRDFIDTYLLRMEKEKSN
QHTEFHHQNLLISVLSLFFAGTETTSTTLRYGFLLMLKYPHVAEKVQKEI
DQVIGSHRLPTLEDRTKMPYTDAVIHEIQRFSDLAPIGAPHKVTKDTLFR
GYLLPKNTEVYPILSSALHDPQYFEQPGTFNPDHFLDANGALKKSEAFMP
FSIGKRICLGEGIARNELFLFFTTILQNFSVSSSVAPKDIDLSPKESGIG
KVPQTYQISFLARH
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 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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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 A298 T302 A367 H369 P428 F429 S430 R434 C436 L437 G438
Binding residue
(residue number reindexed from 1)		R70 I86 W93 R97 A270 T274 A339 H341 P400 F401 S402 R406 C408 L409 G410
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T302 F429 C436
Catalytic site (residue number reindexed from 1) T274 F401 C408
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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