FMO DATABASE

FMODB ID: 1VQMZ

Calculation Name: 2FK4-A-Other549

Preferred Name: Protein E6

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2FK4

Chain ID: A

ChEMBL ID: CHEMBL2010633

UniProt ID: P03126

Base Structure: SolutionNMR

Registration Date: 2025-10-11

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	67
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-420434.079065
FMO2-HF: Nuclear repulsion	391466.839068
FMO2-HF: Total energy	-28967.239997
FMO2-MP2: Total energy	-29047.75667

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1:ALA)

Summations of interaction energy for fragment #1(A:1:ALA)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
90.358	86.387	39.413	-17.805	-17.633	-0.188

Interaction energy analysis for fragmet #1(A:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.726 / q_NPA : 0.839

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	SER	0	-0.031	-0.011	3.687	6.818	8.390	-0.008	-0.644	-0.920	-0.002
4	A	4	TYR	0	0.087	0.035	3.069	8.843	9.554	0.010	-0.283	-0.438	-0.001
5	A	5	SER	0	-0.073	-0.032	1.849	-43.664	-44.160	9.732	-5.517	-3.718	-0.068
6	A	6	LEU	0	0.036	0.032	3.601	7.565	7.980	0.008	-0.219	-0.204	-0.002
49	A	49	HIS	0	0.016	0.008	1.789	-29.630	-31.345	13.877	-6.000	-6.162	-0.040
50	A	50	ASN	0	0.055	0.026	2.626	8.798	8.187	0.944	0.956	-1.288	-0.007
51	A	51	ILE	0	-0.032	-0.014	1.796	-37.461	-41.516	14.852	-6.045	-4.752	-0.068
52	A	52	ARG	1	1.028	1.008	4.337	38.861	38.968	-0.001	-0.035	-0.070	0.000
56	A	56	THR	0	-0.021	-0.019	4.166	5.741	5.842	-0.001	-0.018	-0.081	0.000
7	A	7	TYR	0	-0.007	-0.022	7.134	-0.393	-0.393	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.023	0.014	9.315	1.718	1.718	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.057	0.026	12.169	-0.955	-0.955	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.001	0.000	14.191	-0.028	-0.028	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.027	-0.011	8.382	-0.415	-0.415	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.852	-0.920	11.610	-20.562	-20.562	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.006	0.008	12.758	0.333	0.333	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.012	0.023	11.244	-0.511	-0.511	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.002	-0.031	8.022	-1.234	-1.234	0.000	0.000	0.000	0.000
16	A	16	ASN	0	-0.045	-0.029	13.136	1.192	1.192	0.000	0.000	0.000	0.000
17	A	17	LYS	1	1.011	1.012	16.382	15.552	15.552	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.008	0.003	15.321	0.699	0.699	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.002	0.012	12.782	-0.872	-0.872	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.049	-0.046	15.126	-0.943	-0.943	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.939	-0.948	17.135	-17.915	-17.915	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.031	-0.010	11.568	-1.158	-1.158	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.010	0.002	10.440	-0.114	-0.114	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.007	0.000	9.221	-3.069	-3.069	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.871	0.928	10.055	22.235	22.235	0.000	0.000	0.000	0.000
26	A	26	CYS	0	-0.031	-0.021	10.088	-2.418	-2.418	0.000	0.000	0.000	0.000
27	A	27	ILE	0	0.042	0.031	6.526	-0.137	-0.137	0.000	0.000	0.000	0.000
28	A	28	ASN	0	0.084	-0.001	10.406	-0.178	-0.178	0.000	0.000	0.000	0.000
29	A	29	CYS	0	0.001	0.001	13.689	1.265	1.265	0.000	0.000	0.000	0.000
30	A	30	GLN	0	0.016	-0.004	13.759	0.197	0.197	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.990	1.008	15.956	15.909	15.909	0.000	0.000	0.000	0.000
32	A	32	PRO	0	0.024	0.007	16.480	-1.338	-1.338	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.011	-0.002	11.935	0.081	0.081	0.000	0.000	0.000	0.000
34	A	34	SER	0	0.022	0.003	16.037	0.158	0.158	0.000	0.000	0.000	0.000
35	A	35	PRO	0	0.044	-0.005	16.965	-1.113	-1.113	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.818	-0.897	17.863	-14.736	-14.736	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.909	-0.958	15.631	-18.156	-18.156	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.857	0.927	13.081	19.639	19.639	0.000	0.000	0.000	0.000
39	A	39	GLN	0	0.105	0.058	13.947	-2.146	-2.146	0.000	0.000	0.000	0.000
40	A	40	ARG	1	0.998	1.007	16.046	15.308	15.308	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.118	-0.067	10.684	0.107	0.107	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.007	-0.001	11.056	-2.426	-2.426	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.838	-0.911	13.448	-16.933	-16.933	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.920	0.942	14.265	19.022	19.022	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.846	0.975	8.859	28.359	28.359	0.000	0.000	0.000	0.000
46	A	46	GLN	0	-0.015	-0.001	11.278	-1.500	-1.500	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.992	0.971	5.846	29.517	29.517	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.024	0.026	6.169	0.929	0.929	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.053	0.032	7.823	1.123	1.123	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.853	0.924	7.825	30.850	30.850	0.000	0.000	0.000	0.000
55	A	55	TRP	0	0.059	0.028	6.109	-9.009	-9.009	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.057	0.003	5.935	-4.003	-4.003	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.961	0.998	8.318	20.941	20.941	0.000	0.000	0.000	0.000
59	A	59	CYS	0	0.019	0.038	10.937	1.406	1.406	0.000	0.000	0.000	0.000
60	A	60	MET	0	-0.050	-0.011	7.067	0.977	0.977	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.046	-0.031	11.337	1.184	1.184	0.000	0.000	0.000	0.000
62	A	62	CYS	0	-0.024	-0.005	14.676	0.891	0.891	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.015	0.011	13.514	0.569	0.569	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.987	0.975	15.327	14.681	14.681	0.000	0.000	0.000	0.000
65	A	65	SER	0	0.021	0.023	13.549	0.166	0.166	0.000	0.000	0.000	0.000
66	A	66	SER	0	-0.089	-0.060	15.999	0.657	0.657	0.000	0.000	0.000	0.000
67	A	67	ARG	0	0.097	0.071	17.629	1.084	1.084	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:ALA)