PDB ID : 3ey4 [A2]

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ARa IRb





 a AR:All Residues
 b IR:Interface Residues

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Secondary Structure


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Chain
Chain name Ribbon Spacefill Cαonly
OLIGAMI PDB
AA
BB
Title
FURTHER STUDIES WITH THE 2-AMINO-1,3-THIAZOL-4(5H)-ONE CLASS OF 11- HYDROXYSTEROID DEHYDROGENASE TYPE 1 (11-HSD1) INHIBITORS: REDUCING PREGNANE X RECEPTOR (PXR) ACTIVITY AND EXPLORING ACTIVITY IN A MONKEY PHARMACODYNAMIC MODEL

Structure Summary
PDB ID Mutant OPM Pub Med Method/Resolution HETNAM
3ey4
Not in PubMed X-RAY DIFFRACTION/3 352:(5S)-2-{[(1S)-1-(4-FLUOROPHENYL)ETHYL]AMINO}-5-(1-HYDROXY-1-METHYLETHYL)-5-METHYL-1,3-THIAZOL-4(5H)-ONE
NDP:NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDEPHOSPHATE
Chain Formula
Amino Acid sequence SCOPe Family Level CATH Homology Level
[A2] [A2] [A2]

Interfaces
Interface ID Chain Inaterface
Class		 Interface Type Contact Type
3ey4_AB A
B		 HN
HN		 i14_CR(H10,N28)_HH(S1)_HN(L2,S6)
i7_CR(H35,N24)_HH(A1,S4)_HN(L3,S9) 		c3_RP(HH13,NN28,HN29,NH20)_HH(A1,S5)_HN(L6,S10)
c3_RP(HH56,NN18,HN23,NH23)_HH(P2,A3,S7)_HN(L4,S11)

Interface Class
Interface ID Interface 1 Interface 2
Domain Number of contact residues Binding site Class Percentages of Secondary structures(%) Domain Number of contact residues Binding site Class Percentages of Secondary structures(%)
H E N H E N
3ey4_AB A 49 HN 55.1 100 44.9 B 55 HN 52.7 0 47.3

Interface Type: Information for each interface
Interface ID chain Number of contact residues Number of elements Number of contacts between Secondary structure elements
HH EE HE HN EN
Hn En Nn H E N R L P A S P A S Ph Ah Ih P A S L S L S
3ey4_AB A 27 49 22 5 0 7 0 0 0 0 3 0 0 0 0 0 0 0 0 0 2 9 0 0
3ey4_AB B 29 0 26 6 0 7 0 0 0 0 4 0 0 0 0 0 0 0 0 0 4 8 0 0

Contact Type: Information of contacts between interfaces
Interface ID Number of residue pairs between SS elements Number of contacts between Secondary structure elements
H-H E-E N-N H-E H-N N-E E-H N-H E-N H-H E-E H-E H-N E-N
P A S Ih P A S IPh IAh P A S Ih L S Ih L S Ih
3ey4_AB 51 0 15 0 31 0 0 33 0 0 4 6 0 0 0 0 0 0 0 0 0 0 9 7 0 0 0 0

Structual Classification
SCOPe
SCOPe ID Chain Class Fold Superfamily Family Protein Domain Species
245988 A:Alpha and beta proteins (a/b)NAD(P)-binding Rossmann-fold domainsNAD(P)-binding Rossmann-fold domainsTyrosine-dependent oxidoreductases11-beta-hydroxysteroid dehydrogenase 1Human (Homo sapiens) [TaxId: 9606]
245989 B:Alpha and beta proteins (a/b)NAD(P)-binding Rossmann-fold domainsNAD(P)-binding Rossmann-fold domainsTyrosine-dependent oxidoreductases11-beta-hydroxysteroid dehydrogenase 1Human (Homo sapiens) [TaxId: 9606]
245990 C:Alpha and beta proteins (a/b)NAD(P)-binding Rossmann-fold domainsNAD(P)-binding Rossmann-fold domainsTyrosine-dependent oxidoreductases11-beta-hydroxysteroid dehydrogenase 1Human (Homo sapiens) [TaxId: 9606]
245991 D:Alpha and beta proteins (a/b)NAD(P)-binding Rossmann-fold domainsNAD(P)-binding Rossmann-fold domainsTyrosine-dependent oxidoreductases11-beta-hydroxysteroid dehydrogenase 1Human (Homo sapiens) [TaxId: 9606]

CATH
CATH ID Node Class Architecture Topology Homology
3ey4A003.40.50.720:3-Layer(aba) Sandwich:Rossmann fold:NAD(P)-binding Rossmann-like Domain
3ey4B003.40.50.720:3-Layer(aba) Sandwich:Rossmann fold:NAD(P)-binding Rossmann-like Domain
3ey4C003.40.50.720:3-Layer(aba) Sandwich:Rossmann fold:NAD(P)-binding Rossmann-like Domain
3ey4D003.40.50.720:3-Layer(aba) Sandwich:Rossmann fold:NAD(P)-binding Rossmann-like Domain