Structure of PDB 2x5w Chain A Binding Site BS01

Receptor Information
>2x5w Chain A (length=409) Species: 83332 (Mycobacterium tuberculosis H37Rv) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SPNLPPGFDFTDPAIYAERLPVAEFAELRSAAPIWWNGQDPGKGGGFHDG
GFWAITKLNDVKEISRHSDVFSSYENGVIPRFKNDIAREDIEVQRFVMLN
MDAPHHTRLRKIISRGFTPRAVGRLHDELQERAQKIAAEAAAAGSGDFVE
QVSCELPLQAIAGLLGVPQEDRGKLFHWSNEMTGNEDPEYAHIDPKASSA
ELIGYAMKMAEEKAKNPADDIVTQLIQADIDGEKLSDDEFGFFVVMLAVA
GNETTRNSITQGMMAFAEHPDQWELYKKVRPETAADEIVRWATPVTAFQR
TALRDYELSGVQIKKGQRVVMFYRSANFDEEVFQDPFTFNILRNPNPHVG
FGGTGAHYCIGANLARMTINLIFNAVADHMPDLKPISAPERLRSGWLNGI
KHWQVDYTG
Ligand information
Ligand IDK2B
InChIInChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1
InChIKeyNYOXRYYXRWJDKP-GYKMGIIDSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C
OpenEye OEToolkits 1.6.1CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
OpenEye OEToolkits 1.6.1CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
CACTVS 3.352CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
ACDLabs 10.04O=C4C=C2C(C1CCC3(C(C1CC2)CCC3C(C)CCCC(C)C)C)(C)CC4
FormulaC27 H44 O
Name(8ALPHA,9BETA)-CHOLEST-4-EN-3-ONE
ChEMBLCHEMBL63243
DrugBank
ZINCZINC000100060554
PDB chain2x5w Chain A Residue 1429 [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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PDB2x5w Mycobacterium Tuberculosis Cyp125A1, a Steroid C27 Monooxygenase that Detoxifies Intracellularly Generated Cholest-4-En-3-One.
Resolution1.58 Å
Binding residue
(original residue number in PDB)		D108 Q112 M200 P213 K214 V267 A268 W414
Binding residue
(residue number reindexed from 1)		D90 Q94 M182 P195 K196 V249 A250 W396
Annotation score5
Binding affinityMOAD: Kd=1.18uM
Enzymatic activity
Catalytic site (original residue number in PDB) G202 A268 E271 T272 T273 C377 I378 G379 T386 L415
Catalytic site (residue number reindexed from 1) G184 A250 E253 T254 T255 C359 I360 G361 T368 L397
Enzyme Commision number 1.14.15.29: cholest-4-en-3-one 26-monooxygenase [(25S)-3-oxocholest-4-en-26-oate forming].
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0008395 steroid hydroxylase activity
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0020037 heme binding
GO:0036199 cholest-4-en-3-one 26-monooxygenase activity
GO:0046872 metal ion binding
Biological Process
GO:0006707 cholesterol catabolic process
GO:0008203 cholesterol metabolic process
GO:0016042 lipid catabolic process
GO:0051701 biological process involved in interaction with host

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2x5w, PDBe:2x5w, PDBj:2x5w
PDBsum2x5w
PubMed20545858
UniProtP9WPP1|CP125_MYCTU Steroid C26-monooxygenase (Gene Name=cyp125)

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