OLIGAMI : Oligomer Architecture and Molecular Interface

Title

CRYSTAL STRUCTURE OF PLASMODIUM FALCIPARUM FABI COMPLEXED WITH NAD AND INHIBITOR 3-(4-CHLORO-2-HYDROXYPHENOXY)-7-HYDROXY-2H-CHROMEN-2-ONE

Structure Summary

PDB ID	Mutant	OPM	Pub Med	Method/Resolution	HETNAM
4igf			24063369	X-RAY DIFFRACTION/2.3	CHV:3-(4-CHLORO-2-HYDROXYPHENOXY)-7-HYDROXY-2H-CHROMEN-2-ONE GOL:GLYCEROL NAD:NICOTINAMIDE-ADENINE-DINUCLEOTIDE SO4:SULFATE ION

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

Interfaces

Interface ID	Chain	Inaterface Class	Interface Type	Contact Type
4igf_AB	A B	HEN HEN	i12_CR(H17,E4,N10)_CE(H4,E2,N4,C1)_HH(S1)_HE(S2)_HN(L1,S5)_EN(S2) i12_CR(H17,E4,N10)_CE(H4,E2,N4,C1)_HH(S1)_HE(S2)_HN(L1,S5)_EN(S2)	c2_RP(HH11,NN23,HE2,HN12,NE3,EH2,NH11,EN3)_HH(A1,S2)_HE(S1)_HN(L2,S5)_EN(S3) c2_RP(HH11,NN23,HE2,HN12,NE3,EH2,NH11,EN3)_HH(A1,S2)_HE(S1)_HN(L2,S5)_EN(S3)

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
4igf_AB	A	39	HEN	30.8	100	59	B	41	HEN	29.3	9.8	61

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
4igf_AB	A	12	39	23	4	2	4	1	0	0	0	1	0	0	0	0	0	0	0	0	1	1	5	1	4
4igf_AB	B	12	4	25	4	2	5	1	0	0	0	1	0	0	0	0	0	0	0	0	1	1	7	1	4

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
4igf_AB	9	1	43	0	20	7	0	19	7	0	1	2	0	0	0	1	0	0	0	0	0	0	6	2	0	2	2	0

Structual Classification

SCOPe

SCOPe ID	Chain	Class	Fold	Superfamily	Family	Protein Domain	Species
234848	A:	Alpha and beta proteins (a/b)	NAD(P)-binding Rossmann-fold domains	NAD(P)-binding Rossmann-fold domains	Tyrosine-dependent oxidoreductases	automated matches	Plasmodium falciparum [TaxId: 36329]
234849	B:	Alpha and beta proteins (a/b)	NAD(P)-binding Rossmann-fold domains	NAD(P)-binding Rossmann-fold domains	Tyrosine-dependent oxidoreductases	automated matches	Plasmodium falciparum [TaxId: 36329]

CATH

CATH ID	Node	Class	Architecture	Topology	Homology
4igfA00	3.40.50.720		:3-Layer(aba) Sandwich	:Rossmann fold	:NAD(P)-binding Rossmann-like Domain
4igfB00	3.40.50.720		:3-Layer(aba) Sandwich	:Rossmann fold	:NAD(P)-binding Rossmann-like Domain