OLIGAMI : Oligomer Architecture and Molecular Interface

PDB ID : 2rbe [A2]

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AR^a IR^b

Chain(OLIGAMI)
Chain(PDB)
Domain
CPK
Secondary Structure
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Nonpolar(white)

^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
A	A
B	B

Title

THE DISCOVERY OF 2-ANILINOTHIAZOLONES AS 11BETA-HSD1 INHIBITORS

Structure Summary

PDB ID	Mutant	OPM	Pub Med	Method/Resolution	HETNAM
2rbe			17919905	X-RAY DIFFRACTION/1.9	NDP:NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDEPHOSPHATE ZMG:(5R)-2-[(2-FLUOROPHENYL)AMINO]-5-(1-METHYLETHYL)-1,3-THIAZOL-4(5H)-ONE

Chain Formula
Amino Acid sequence	SCOPe Family Level	CATH Homology Level
[A2]	[A2]	[A2]

Interfaces

Interface ID	Chain	Inaterface Class	Interface Type	Contact Type
2rbe_AB	A B	HN HN	i16_CR(H26,N12)_HH(S4)_HN(L2,S5) i16_CR(H26,N12)_HH(S4)_HN(L2,S5)	c3_RP(HH43,NN5,HN31,NH32)_HH(P1,A4,S4)_HN(L7,S5) c3_RP(HH43,NN5,HN31,NH32)_HH(P1,A4,S4)_HN(L7,S5)

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(%)
	Domain	Number of contact residues	Binding site Class	H	E	N	Domain	Number of contact residues	Binding site Class	H	E	N
2rbe_AB	A	51	HN	58.8	100	41.2	B	53	HN	60.4	0	39.6

Interface Type: Information for each interface

Interface ID	chain	Number of contact residues			Number of elements					Number of contacts between Secondary structure elements
		Number of contact residues			Number of 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
2rbe_AB	A	30	51	21	6	0	6	0	0	0	0	4	0	0	0	0	0	0	0	0	0	2	10	0	0
2rbe_AB	B	32	0	21	6	0	5	0	0	0	0	4	0	0	0	0	0	0	0	0	0	2	9	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
	H-H	E-E	N-N	H-E	H-N	N-E	E-H	N-H	E-N	P	A	S	Ih	P	A	S	IPh	IAh	P	A	S	Ih	L	S	Ih	L	S	Ih
2rbe_AB	57	0	11	0	34	0	0	33	0	0	4	7	0	0	0	0	0	0	0	0	0	0	10	4	0	0	0	0

Structual Classification

SCOPe

SCOPe ID	Chain	Class	Fold	Superfamily	Family	Protein Domain	Species
151846	A:	Alpha and beta proteins (a/b)	NAD(P)-binding Rossmann-fold domains	NAD(P)-binding Rossmann-fold domains	Tyrosine-dependent oxidoreductases	11-beta-hydroxysteroid dehydrogenase 1	Human (Homo sapiens) [TaxId: 9606]
151847	B:	Alpha and beta proteins (a/b)	NAD(P)-binding Rossmann-fold domains	NAD(P)-binding Rossmann-fold domains	Tyrosine-dependent oxidoreductases	11-beta-hydroxysteroid dehydrogenase 1	Human (Homo sapiens) [TaxId: 9606]
151848	C:	Alpha and beta proteins (a/b)	NAD(P)-binding Rossmann-fold domains	NAD(P)-binding Rossmann-fold domains	Tyrosine-dependent oxidoreductases	11-beta-hydroxysteroid dehydrogenase 1	Human (Homo sapiens) [TaxId: 9606]
151849	D:	Alpha and beta proteins (a/b)	NAD(P)-binding Rossmann-fold domains	NAD(P)-binding Rossmann-fold domains	Tyrosine-dependent oxidoreductases	11-beta-hydroxysteroid dehydrogenase 1	Human (Homo sapiens) [TaxId: 9606]

CATH

CATH ID	Node	Class	Architecture	Topology	Homology
2rbeA00	3.40.50.720		:3-Layer(aba) Sandwich	:Rossmann fold	:NAD(P)-binding Rossmann-like Domain
2rbeB00	3.40.50.720		:3-Layer(aba) Sandwich	:Rossmann fold	:NAD(P)-binding Rossmann-like Domain
2rbeC00	3.40.50.720		:3-Layer(aba) Sandwich	:Rossmann fold	:NAD(P)-binding Rossmann-like Domain
2rbeD00	3.40.50.720		:3-Layer(aba) Sandwich	:Rossmann fold	:NAD(P)-binding Rossmann-like Domain