Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only
Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

BioLiP

Structure of PDB 1cqs Chain A Binding Site BS01

Receptor Information
>1cqs Chain A (length=124) Species: 303 (Pseudomonas putida) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NLPTAQEVQGLMARYIELVDVGDIEAIVQMYADDATVENPFGQPPIHGRE
QIAAFYRQGLGKVRACLTGPVRASHNGCGAMPFRVEMVWNGQPCALDVIE
VMRFDEHGRIQTMQAYWSEVNLSV
Ligand information
Ligand IDEQU
InChIInChI=1S/C18H18O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h2-5,10,16,19H,6-9H2,1H3/t16-,18-/m0/s1
InChIKeyPDRGHUMCVRDZLQ-WMZOPIPTSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C4C3(CCc1c(ccc2c1ccc(O)c2)C3CC4)C
CACTVS 3.341C[C@]12CCc3c(ccc4cc(O)ccc34)[C@@H]1CCC2=O
OpenEye OEToolkits 1.5.0CC12CCc3c4ccc(cc4ccc3C1CCC2=O)O
OpenEye OEToolkits 1.5.0C[C@]12CCc3c4ccc(cc4ccc3[C@@H]1CCC2=O)O
CACTVS 3.341C[C]12CCc3c(ccc4cc(O)ccc34)[CH]1CCC2=O
FormulaC18 H18 O2
NameEQUILENIN
ChEMBLCHEMBL225546
DrugBankDB03515
ZINCZINC000000393154
PDB chain1cqs Chain A Residue 801 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB1cqs Asp-99 donates a hydrogen bond not to Tyr-14 but to the steroid directly in the catalytic mechanism of Delta 5-3-ketosteroid isomerase from Pseudomonas putida biotype B
Resolution1.9 Å
Binding residue
(original residue number in PDB)		Y16 N40 E103
Binding residue
(residue number reindexed from 1)		Y15 N39 E100
Annotation score1
Enzymatic activity
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:1cqs, PDBe:1cqs, PDBj:1cqs
PDBsum1cqs
PubMed10653633
UniProtP07445|SDIS_PSEPU Steroid Delta-isomerase (Gene Name=ksi)

[Back to BioLiP]

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417