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

Structure of PDB 5pgw Chain D Binding Site BS02

Receptor Information >5pgw Chain D (length=274) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] ASMTGGQQMGRGSNEEFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAH VVVTARSKETLQKVVSHCLELGAASAHYIAGTMEDMTFAEQFVAQAGKLM GGLDMLILNHITNTSLNLFHDDIHHVRKSMEVNFLSYVVLTVAALPMLKQ SNGSIVVVSSLAGKVAYPMVAAYSASKFALDGFFSSIRKEYSVSRVNVSI TLCVLGLIDTETAMKAVSGIVHMQAAPKEECALEIIKGGALRQEEVYYDS SRWTTLLIRNPCRKILEELYSTSY

Ligand information Ligand ID 8KA InChI InChI=1S/C27H30FNO3/c28-23-7-3-17(4-8-23)16-1-5-20(6-2-16)27(13-25(31)29-14-24(30)15-29)21-9-18-10-22(27)12-19(11-21)26(18)32/h1-8,18-19,21-22,24,26,30,32H,9-15H2/t18-,19+,21-,22+,26-,27-/m1/s1 InChIKey FBTIGDUFOZJGFY-YRDUTZFVSA-N SMILES Software SMILES CACTVS 3.385 O[CH]1CN(C1)C(=O)C[C]2(C3CC4CC2CC(C3)[CH]4O)c5ccc(cc5)c6ccc(F)cc6 ACDLabs 12.01 N1(CC(O)C1)C(=O)CC4(c2ccc(cc2)c3ccc(F)cc3)C6CC5C(C(CC4C5)C6)O CACTVS 3.385 O[C@H]1CN(C1)C(=O)C[C@]2(C3CC4CC2CC(C3)[C@@H]4O)c5ccc(cc5)c6ccc(F)cc6 OpenEye OEToolkits 2.0.6 c1cc(ccc1c2ccc(cc2)F)C3(C4CC5CC3CC(C4)C5O)CC(=O)N6CC(C6)O Formula C27 H30 F N O3 Name 2-[(1R,3S,5R,7S)-2-[4-(4-FLUOROPHENYL)PHENYL]-6-HYDROXYADAMANTAN-2-YL]-1-(3-HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE ChEMBL DrugBank ZINC PDB chain 5pgw Chain D Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure 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] PDB 5pgw Discovery of Clinical Candidate 2-((2S,6S)-2-Phenyl-6-hydroxyadamantan-2-yl)-1-(3'-hydroxyazetidin-1-yl)ethanone [BMS-816336], an Orally Active Novel Selective 11 beta-Hydroxysteroid Dehydrogenase Type 1 Inhibitor. Resolution 2.37 Å Binding residue (original residue number in PDB) S170 Y177 P178 M179 V180 Y183 L217 A223 V227 Binding residue (residue number reindexed from 1) S160 Y167 P168 M169 V170 Y173 L207 A213 V217 Annotation score 1 Binding affinity MOAD: ic50=0.7nM BindingDB: IC50=0.700000nM

Enzymatic activity Catalytic site (original residue number in PDB) S170 Y183 K187 Catalytic site (residue number reindexed from 1) S160 Y173 K177 Enzyme Commision number 1.1.1.146: 11beta-hydroxysteroid dehydrogenase. 1.1.1.201: 7beta-hydroxysteroid dehydrogenase (NADP(+)).

Gene Ontology Molecular Function GO:0005496 steroid binding GO:0016491 oxidoreductase activity GO:0042803 protein homodimerization activity GO:0047022 7-beta-hydroxysteroid dehydrogenase (NADP+) activity GO:0050661 NADP binding GO:0070524 11-beta-hydroxysteroid dehydrogenase (NADP+) activity GO:0102196 cortisol dehydrogenase activity

	Biological Process
GO:0006706	steroid catabolic process
GO:0008202	steroid metabolic process
GO:0030324	lung development

	Cellular Component
GO:0005783	endoplasmic reticulum
GO:0005789	endoplasmic reticulum membrane
GO:0016020	membrane
GO:0043231	intracellular membrane-bounded organelle

View graph for Molecular Function

View graph for Biological Process

View graph for Cellular Component