Structure of PDB 1e3v Chain B Binding Site BS01

Receptor Information
>1e3v Chain B (length=129) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLPTAQEVQGLMARYIELVDVGDIEAIVQMYADDATVEDPFGQPPIHGRE
QIAAFYRQGLGGGKVRACLTGPVRASHNGCGAMPFRVEMVWNGQPCALDV
IDVMRFDEHGRIQTMQAYWSEVNLSVREP
Ligand information
Ligand IDDXC
InChIInChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
InChIKeyKXGVEGMKQFWNSR-LLQZFEROSA-N
SMILES
SoftwareSMILES
CACTVS 3.341C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](O)CC[C]4(C)[CH]3C[CH](O)[C]12C
OpenEye OEToolkits 1.5.0C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
OpenEye OEToolkits 1.5.0CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C
CACTVS 3.341C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
ACDLabs 10.04O=C(O)CCC(C4CCC3C2C(C1(C)CCC(O)CC1CC2)CC(O)C34C)C
FormulaC24 H40 O4
Name(3ALPHA,5BETA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID;
DEOXYCHOLIC ACID
ChEMBLCHEMBL406393
DrugBankDB03619
ZINCZINC000003914810
PDB chain1e3v Chain B Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1e3v Detection of Large Pka Perturbations of an Inhibitor and a Catalytic Group at an Enzyme Active Site, a Mechanistic Basis for Catalytic Power of Many Enzymes
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y16 D40 F56 G60 D103
Binding residue
(residue number reindexed from 1)		Y15 D39 F55 G59 D102
Annotation score1
Binding affinityMOAD: Kd=45.74uM
Enzymatic activity
Catalytic site (original residue number in PDB) Y16 D40 D100 D103
Catalytic site (residue number reindexed from 1) Y15 D39 D99 D102
Enzyme Commision number 5.3.3.1: steroid Delta-isomerase.
Gene Ontology
Molecular Function
GO:0004769 steroid delta-isomerase activity
GO:0016853 isomerase activity
Biological Process
GO:0008202 steroid metabolic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1e3v, PDBe:1e3v, PDBj:1e3v
PDBsum1e3v
PubMed11007792
UniProtP07445|SDIS_PSEPU Steroid Delta-isomerase (Gene Name=ksi)

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