OLIGAMI : Oligomer Architecture and Molecular Interface

Title

BINARY AND TERNARY CRYSTAL STRUCTURES OF A NOVEL INHIBITOR OF 17 BETA- HSD TYPE 1: A LEAD COMPOUND FOR BREAST CANCER THERAPY

Structure Summary

PDB ID	Mutant	OPM	Pub Med	Method/Resolution	HETNAM
3hb5			19929851	X-RAY DIFFRACTION/2	E2B:3-{[(9BETA,14BETA,16ALPHA,17ALPHA)-3,17-DIHYDROXYESTRA-1,3,5(10)-TRIEN-16-YL]METHYL}BENZAMIDE NAP:NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE

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

Interfaces

Interface ID	Chain	Inaterface Class	Interface Type	Contact Type
3hb5_AB	A B	HEN HEN	i15_CR(H38,E3,N23)_CE(H7,E1,N7)_HH(S5)_HE(S1)_HN(L3,S10)_EN(S1) i15_CR(H38,E3,N23)_CE(H7,E1,N7)_HH(S5)_HE(S1)_HN(L3,S10)_EN(S1)	c2_RP(HH59,NN9,HE1,HN35,NE5,EH1,NH35,EN5)_HH(P2,A1,S12)_HE(S2)_HN(L7,S14)_EN(L2) c2_RP(HH59,NN9,HE1,HN35,NE5,EH1,NH35,EN5)_HH(P2,A1,S12)_HE(S2)_HN(L7,S14)_EN(L2)

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
3hb5_AB	A	61	HEN	63.9	100	32.8	B	61	HEN	63.9	3.3	32.8

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
3hb5_AB	A	39	61	20	7	1	9	0	0	1	0	5	0	0	0	0	0	0	0	0	2	4	15	0	1
3hb5_AB	B	39	2	20	7	1	9	0	0	1	0	5	0	0	0	0	0	0	0	0	2	4	15	0	1

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
3hb5_AB	59	0	8	1	37	4	1	37	4	2	1	13	0	0	0	0	0	0	0	0	2	0	6	18	0	2	0	2

Structual Classification

SCOPe

SCOPe ID	Chain	Class	Fold	Superfamily	Family	Protein Domain	Species
210961	X:	Alpha and beta proteins (a/b)	NAD(P)-binding Rossmann-fold domains	NAD(P)-binding Rossmann-fold domains	Tyrosine-dependent oxidoreductases	Human estrogenic 17beta-hydroxysteroid dehydrogenase	Human (Homo sapiens) [TaxId: 9606]

CATH

CATH ID	Node	Class	Architecture	Topology	Homology
3hb5X00	3.40.50.720		:3-Layer(aba) Sandwich	:Rossmann fold	:NAD(P)-binding Rossmann-like Domain