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Receptor Information

>7lad Chain A (length=447) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

TRTHGLFKRLGIPGPTPLPLLGNVLSYRQGLWKFDTECYKKYGKMWGTYE
GQLPVLAITDPDVIRTVLVKECYSVFTNRRSLGPVGFMKSAISLAEDEEW
KRIRSLLSPTFTSGKLKEMFPIIAQYGDVLVRNLRREAEKGKPVTLKDIF
GAYSMDVITGTSFGVNIDSLNNPQDPFVESTKKFLKFGFLDPLFLSIILF
PFLTPVFEALNVSLFPKDTINFLSKSVNRMKLDFLQLMIDSSDLELAAQS
IIFIFAGYETTSSVLSFTLYELATHPDVQQKLQKEIDAVLPNKAPPTYDA
VVQMEYLDMVVNETLRLFPVAIRLERTCKKDVEINGVFIPKGSMVVIPTY
ALHHDPKYWTEPEEFRPERFSKKKDSIDPYIYTPFGTGPRNCIGMRFALM
NMKLALIRVLQNFSFKPCKETQIPLKLDTQGLLQPEKPIVLKVDSRD

Ligand ID

XRD

InChI

InChI=1S/C25H32ClFO5/c1-5-21(31)32-25(20(30)13-26)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,27)19(29)12-23(18,25)4/h8-9,11,14,17-19,29H,5-7,10,12-13H2,1-4H3/t14-,17-,18-,19-,22-,23-,24-,25-/m0/s1

InChIKey

CBGUOGMQLZIXBE-XGQKBEPLSA-N

SMILES

Software	SMILES
OpenEye OEToolkits 2.0.7	CCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)C(=O)CCl
CACTVS 3.385	CCC(=O)O[C@@]1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)CCl
OpenEye OEToolkits 2.0.7	CCC(=O)OC1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)F)O)C)C)C(=O)CCl
ACDLabs 12.01	C1=CC(C=C3C1(C)C2(C(CC4(C(C2CC3)CC(C4(OC(CC)=O)C(CCl)=O)C)C)O)F)=O
CACTVS 3.385	CCC(=O)O[C]1([CH](C)C[CH]2[CH]3CCC4=CC(=O)C=C[C]4(C)[C]3(F)[CH](O)C[C]12C)C(=O)CCl

Formula

C25 H32 Cl F O5

Name

Clobetasol propionate;
(8alpha,11beta,14beta,16alpha,17alpha)-21-chloro-9-fluoro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-17-yl propanoate

PDB chain

7lad Chain A Residue 602 [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	7lad Unraveling the Structural Basis of Selective Inhibition of Human Cytochrome P450 3A5.
Resolution	2.65 Å
Binding residue (original residue number in PDB)	F213 F215 F304 A305 A370 R372 E374 G480 L481
Binding residue (residue number reindexed from 1)	F187 F189 F255 A256 A321 R323 E325 G431 L432
Annotation score	1
Binding affinity	BindingDB: Kd=100nM,IC50=15600nM

Enzyme Commision number

1.14.14.1: unspecific monooxygenase.

	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

PDB	RCSB:7lad, PDBe:7lad, PDBj:7lad
PDBsum	7lad
PubMed	34648292
UniProt	P20815\|CP3A5_HUMAN Cytochrome P450 3A5 (Gene Name=CYP3A5)

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Structure of PDB 7lad Chain A Binding Site BS02