Structure of PDB 1x8v Chain A Binding Site BS02

Receptor Information
>1x8v Chain A (length=429) Species: 1773 (Mycobacterium tuberculosis) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SAVALPRVSGGHDEHGHLEEFRTDPIGLMQRVRDELGDVGTFQLAGKQVV
LLSGSHANEFFFRAGDDDLDQAKAYPFMTPIFGRRKEMLHNAALRGEQMK
GHAATIEDQVRRMIADWGEAGEIDLLDFFAELTIYTSSACLIGKKFRDQL
DGRFAKLYHELERGTDPLAYVDPYLPIESFRRRDEARNGLVALVADIMNG
RIANPRDMLDVLIAVKATPRFSADEITGMFISMMFAGHHTSSGTASWTLI
ELMRHRDAYAAVIDELDELYGDGRSVSFHALRQIPQLENVLKETLRLHPP
LIILMRVAKGEFEVQGHRIHEGDLVAASPAISNRIPEDFPDPHDFVPARY
EQPRQEDLLNRWTWIPFGAGRHRCVGAAFAIMQIKAIFSVLLREYEFEMA
QPPESYRNDHSKMVVQLAQPAAVRYRRRT
Ligand information
Ligand IDESL
InChIInChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1
InChIKeyPROQIPRRNZUXQM-ZXXIGWHRSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC12CCC3c4ccc(cc4CCC3C1CC(C2O)O)O
CACTVS 3.341C[C]12CC[CH]3[CH](CCc4cc(O)ccc34)[CH]1C[CH](O)[CH]2O
CACTVS 3.341C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc34)[C@@H]1C[C@@H](O)[C@@H]2O
ACDLabs 10.04Oc1cc4c(cc1)C3CCC2(C(CC(O)C2O)C3CC4)C
OpenEye OEToolkits 1.5.0C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@H]([C@@H]2O)O)O
FormulaC18 H24 O3
NameESTRIOL;
1,3,5(10)-ESTRATRIENE-3,16,17-TRIOL
ChEMBLCHEMBL193482
DrugBankDB04573
ZINCZINC000003815418
PDB chain1x8v Chain A Residue 471 [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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PDB1x8v Estriol Bound and Ligand-free Structures of Sterol 14alpha-Demethylase.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		Y76 H259 L321 M433
Binding residue
(residue number reindexed from 1)		Y75 H239 L301 M413
Annotation score1
Binding affinityMOAD: Kd=100uM
Enzymatic activity
Catalytic site (original residue number in PDB) T260 S261 F387 C394
Catalytic site (residue number reindexed from 1) T240 S241 F367 C374
Enzyme Commision number 1.14.15.36: sterol 14alpha-demethylase (ferredoxin).
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0005515 protein binding
GO:0008398 sterol 14-demethylase activity
GO:0016491 oxidoreductase activity
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0016125 sterol metabolic process
GO:0016126 sterol biosynthetic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:1x8v, PDBe:1x8v, PDBj:1x8v
PDBsum1x8v
PubMed15530358
UniProtP9WPP9|CP51_MYCTU Sterol 14alpha-demethylase (Gene Name=cyp51)

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