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Structure of PDB 3a50 Chain E Binding Site BS02

Receptor Information
>3a50 Chain E (length=401) Species: 2074 (Pseudonocardia autotrophica) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALTTTGTEQHDLFSGTFWQNPHPAYAALRAEDPVRKLALPDGPVWLLTRY
ADVREAFVDPRLSKDWRHRLPEDQRADMPATPTPMMILMDPPDHTRLRKL
VGRSFTVRRMNELEPRITEIADGLLAGLPTDGPVDLMREYAFQIPVQVIC
ELLGLPAEDRDDFSAWSSVLVDDSPADDKNAAMGKLHGYLSDLLERKRTE
PDDALLSSLLAVSDMDGDRLSQEELVAMAMLLLIAGHETTVNLIGNGVLA
LLTHPDQRKLLAEDPSLISSAVEEFLRFDSPVSQAPIRFTAEDVTYSGVT
IPAGEMVMLGLAAANRDADWMPEPDRLDITRDASGGVFFGHGIHFCLGAQ
LARLEGRVAIGRLFADRPELALAVGLDELVYRRSTLVRGLSRMPVTMGPR
S
Ligand information
Ligand IDVD3
InChIInChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/t21-,24+,25-,26+,27-/m1/s1
InChIKeyQYSXJUFSXHHAJI-RWDMXNMGSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)CCC[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)CCC3=C
CACTVS 3.341CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C(/CCC[C@]12C)=C\C=C3/C[C@@H](O)CCC3=C
OpenEye OEToolkits 1.5.0CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CCCC2=CC=C3C[C@H](CCC3=C)O)C
ACDLabs 10.04OC3CC(=C/C=C1\CCCC2(C)C(C(C)CCCC(C)C)CCC12)\C(=C)CC3
OpenEye OEToolkits 1.5.0CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
FormulaC27 H44 O
Name(1S,3Z)-3-[(2E)-2-[(1R,3AR,7AS)-7A-METHYL-1-[(2R)-6-METHYLHEPTAN-2-YL]-2,3,3A,5,6,7-HEXAHYDRO-1H-INDEN-4-YLIDENE]ETHYLI DENE]-4-METHYLIDENE-CYCLOHEXAN-1-OL;
VITAMIN D3
ChEMBL
DrugBank
ZINC
PDB chain3a50 Chain E Residue 2001 [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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PDB3a50 Structural evidence for enhancement of sequential vitamin D3 hydroxylation activities by directed evolution of cytochrome P450 vitamin D3 hydroxylase
Resolution2.05 Å
Binding residue
(original residue number in PDB)		M86 I88 K180 N181 L232 I235
Binding residue
(residue number reindexed from 1)		M85 I87 K179 N180 L231 I234
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D173 A236 E239 T240 T241 V283 C347 L348 G349 E356 V388
Catalytic site (residue number reindexed from 1) D172 A235 E238 T239 T240 V282 C346 L347 G348 E355 V387
Enzyme Commision number 1.14.15.15: cholestanetriol 26-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:0020037 heme binding
GO:0046872 metal ion binding
GO:0047748 cholestanetetraol 26-dehydrogenase activity
Cellular Component
GO:0005737 cytoplasm

View graph for
Molecular Function
View graph for
Cellular Component
External links
PDB RCSB:3a50, PDBe:3a50, PDBj:3a50
PDBsum3a50
PubMed20667833
UniProtC4B644|CPVDH_PSEAH Vitamin D(3) 25-hydroxylase (Gene Name=vdh)

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