Structure of PDB 5veu Chain E Binding Site BS01

Receptor Information

>5veu Chain E (length=441) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

TRTHGLFKRLGIPGPTPLPLLGNVLSYRQGLWKFDTECYKKYGKMWGTYE
GQLPVLAITDPDVIRTVLVKECYSVFTNRRSLGPVGFMKSAISLAEDEEW
KRIRSLLSPTFTSGKLKEMFPIIAQYGDVLVRNLRREAEPVTLKDIFGAY
SMDVITGTSFGVNIDSLNNPQDPFVESTKKFLKFGFLDPLFLSIILFPFL
TPVFEALNVSLFPKDTINFLSKSVNRMKKSRLNLDFLQLMIDSQALSDLE
LAAQSIIFIFAGYETTSSVLSFTLYELATHPDVQQKLQKEIDAVLPNKAP
PTYDAVVQMEYLDMVVNETLRLFPVAIRLERTCKKDVEINGVFIPKGSMV
VIPTYALHHDPKYWTEPEEFRPERFSIDPYIYTPFGTGPRNCIGMRFALM
NMKLALIRVLQNFSFKPCKETQIPLKLDTQGLLQPEKPIVL

Ligand information

Ligand ID

HEM

InChI

InChI=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-;

InChIKey

KABFMIBPWCXCRK-RGGAHWMASA-L

SMILES

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1c2n3c(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 3.385	CC1=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 12.01	C=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

Formula

C34 H32 Fe N4 O4

Name

PROTOPORPHYRIN IX CONTAINING FE;
HEME

PDB chain

5veu Chain E Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	5veu The X-Ray Crystal Structure of the Human Mono-Oxygenase Cytochrome P450 3A5-Ritonavir Complex Reveals Active Site Differences between P450s 3A4 and 3A5.
Resolution	2.91 Å
Binding residue (original residue number in PDB)	R105 I118 W126 R130 F302 A305 T309 R375 P433 F434 R439 C441
Binding residue (residue number reindexed from 1)	R79 I92 W100 R104 F258 A261 T265 R331 P384 F385 R390 C392
Annotation score	1

Enzymatic activity

Catalytic site (original residue number in PDB)	T309 F434 C441
Catalytic site (residue number reindexed from 1)	T265 F385 C392
Enzyme Commision number	1.14.14.1: unspecific monooxygenase.

Gene Ontology

	Molecular Function
GO:0004497	monooxygenase activity
GO:0005506	iron ion binding
GO:0005515	protein binding
GO:0008401	retinoic acid 4-hydroxylase activity
GO:0016491	oxidoreductase activity
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:0019825	oxygen binding
GO:0020037	heme binding
GO:0046872	metal ion binding
GO:0050649	testosterone 6-beta-hydroxylase activity
GO:0070330	aromatase activity
GO:0101020	estrogen 16-alpha-hydroxylase activity

	Biological Process
GO:0002933	lipid hydroxylation
GO:0006805	xenobiotic metabolic process
GO:0008202	steroid metabolic process
GO:0008210	estrogen metabolic process
GO:0009822	alkaloid catabolic process
GO:0042178	xenobiotic catabolic process
GO:0042572	retinol metabolic process
GO:0042573	retinoic acid metabolic process
GO:0046222	aflatoxin metabolic process
GO:0070989	oxidative demethylation

	Cellular Component
GO:0005783	endoplasmic reticulum
GO:0005789	endoplasmic reticulum membrane
GO:0016020	membrane
GO:0043231	intracellular membrane-bounded organelle

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Cellular Component

External links

PDB	RCSB:5veu, PDBe:5veu, PDBj:5veu
PDBsum	5veu
PubMed	29093019
UniProt	P20815\|CP3A5_HUMAN Cytochrome P450 3A5 (Gene Name=CYP3A5)

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