FMO DATABASE

FMODB ID: N6GZQ

Calculation Name: 1FSE-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1FSE

Chain ID: A

ChEMBL ID:

UniProt ID: P11470

Base Structure: X-ray

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	-408455.37809
FMO2-HF: Nuclear repulsion	381700.070705
FMO2-HF: Total energy	-26755.307385
FMO2-MP2: Total energy	-26833.561247

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:8:SER)

Summations of interaction energy for fragment #1(A:8:SER)

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.
-28.615	-26.237	-0.006	-1.016	-1.356	-0.005

Interaction energy analysis for fragmet #1(A:8:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.867 / q_NPA : 0.911

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	10	PRO	0	0.014	0.017	3.238	4.388	6.636	-0.005	-0.975	-1.267	-0.005
62	A	69	MET	0	-0.088	-0.042	4.025	-1.987	-1.857	-0.001	-0.041	-0.089	0.000
4	A	11	LEU	0	0.031	0.015	5.728	2.445	2.445	0.000	0.000	0.000	0.000
5	A	12	LEU	0	0.016	0.022	9.511	1.641	1.641	0.000	0.000	0.000	0.000
6	A	13	THR	0	-0.047	-0.050	12.437	1.158	1.158	0.000	0.000	0.000	0.000
7	A	14	LYS	1	0.942	0.944	15.794	13.716	13.716	0.000	0.000	0.000	0.000
8	A	15	ARG	1	0.858	0.924	18.835	13.191	13.191	0.000	0.000	0.000	0.000
9	A	16	GLU	-1	-0.782	-0.860	14.465	-21.693	-21.693	0.000	0.000	0.000	0.000
10	A	17	ARG	1	0.837	0.926	12.963	22.014	22.014	0.000	0.000	0.000	0.000
11	A	18	GLU	-1	-0.717	-0.835	17.061	-13.393	-13.393	0.000	0.000	0.000	0.000
12	A	19	VAL	0	-0.051	-0.025	19.415	0.557	0.557	0.000	0.000	0.000	0.000
13	A	20	PHE	0	-0.038	-0.034	15.287	0.203	0.203	0.000	0.000	0.000	0.000
14	A	21	GLU	-1	-0.871	-0.946	18.271	-16.293	-16.293	0.000	0.000	0.000	0.000
15	A	22	LEU	0	-0.016	-0.003	20.260	0.560	0.560	0.000	0.000	0.000	0.000
16	A	23	LEU	0	-0.080	-0.040	18.338	0.393	0.393	0.000	0.000	0.000	0.000
17	A	24	VAL	0	-0.014	-0.010	18.435	0.235	0.235	0.000	0.000	0.000	0.000
18	A	25	GLN	0	-0.034	-0.011	21.495	0.787	0.787	0.000	0.000	0.000	0.000
19	A	26	ASP	-1	-0.920	-0.955	24.728	-10.836	-10.836	0.000	0.000	0.000	0.000
20	A	27	LYS	1	0.859	0.946	25.425	11.999	11.999	0.000	0.000	0.000	0.000
21	A	28	THR	0	0.035	0.009	25.427	-0.449	-0.449	0.000	0.000	0.000	0.000
22	A	29	THR	0	-0.028	-0.038	24.012	-0.133	-0.133	0.000	0.000	0.000	0.000
23	A	30	LYS	1	0.855	0.910	26.469	9.909	9.909	0.000	0.000	0.000	0.000
24	A	31	GLU	-1	-0.867	-0.916	28.992	-9.725	-9.725	0.000	0.000	0.000	0.000
25	A	32	ILE	0	0.021	0.004	22.850	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	33	ALA	0	-0.065	-0.043	26.843	-0.078	-0.078	0.000	0.000	0.000	0.000
27	A	34	SER	0	-0.004	-0.004	28.798	0.233	0.233	0.000	0.000	0.000	0.000
28	A	35	GLU	-1	-0.826	-0.896	28.381	-11.254	-11.254	0.000	0.000	0.000	0.000
29	A	36	LEU	0	-0.039	-0.022	23.572	-0.058	-0.058	0.000	0.000	0.000	0.000
30	A	37	PHE	0	-0.012	0.012	27.941	-0.039	-0.039	0.000	0.000	0.000	0.000
31	A	38	ILE	0	-0.045	-0.016	24.707	-0.170	-0.170	0.000	0.000	0.000	0.000
32	A	39	SER	0	0.057	0.034	28.872	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	40	GLU	-1	-0.734	-0.882	27.294	-10.860	-10.860	0.000	0.000	0.000	0.000
34	A	41	LYS	1	0.888	0.949	26.211	10.277	10.277	0.000	0.000	0.000	0.000
35	A	42	THR	0	0.017	0.003	23.928	-0.503	-0.503	0.000	0.000	0.000	0.000
36	A	43	VAL	0	0.033	0.029	22.555	-0.723	-0.723	0.000	0.000	0.000	0.000
37	A	44	ARG	1	0.953	0.968	21.320	11.080	11.080	0.000	0.000	0.000	0.000
38	A	45	ASN	0	-0.004	0.012	20.394	-0.636	-0.636	0.000	0.000	0.000	0.000
39	A	46	HIS	0	0.051	0.026	18.013	-1.504	-1.504	0.000	0.000	0.000	0.000
40	A	47	ILE	0	0.015	0.005	16.530	-1.135	-1.135	0.000	0.000	0.000	0.000
41	A	48	SER	0	-0.036	-0.031	15.824	-1.023	-1.023	0.000	0.000	0.000	0.000
42	A	49	ASN	0	-0.017	-0.009	14.564	-1.130	-1.130	0.000	0.000	0.000	0.000
43	A	50	ALA	0	0.039	0.024	12.140	-1.982	-1.982	0.000	0.000	0.000	0.000
44	A	51	MET	0	-0.039	-0.017	10.907	-2.103	-2.103	0.000	0.000	0.000	0.000
45	A	52	GLN	0	-0.005	-0.004	10.715	-2.042	-2.042	0.000	0.000	0.000	0.000
46	A	53	LYS	1	0.774	0.869	8.479	22.652	22.652	0.000	0.000	0.000	0.000
47	A	54	LEU	0	-0.026	-0.013	6.393	-6.285	-6.285	0.000	0.000	0.000	0.000
48	A	55	GLY	0	-0.007	0.023	6.498	-3.510	-3.510	0.000	0.000	0.000	0.000
49	A	56	VAL	0	-0.067	-0.026	8.369	1.917	1.917	0.000	0.000	0.000	0.000
50	A	57	LYS	1	0.968	0.962	10.985	20.279	20.279	0.000	0.000	0.000	0.000
51	A	58	GLY	0	0.038	0.009	14.377	1.570	1.570	0.000	0.000	0.000	0.000
52	A	59	ARG	1	0.992	0.988	14.796	13.281	13.281	0.000	0.000	0.000	0.000
53	A	60	SER	0	0.044	0.032	15.752	-0.862	-0.862	0.000	0.000	0.000	0.000
54	A	61	GLN	0	0.044	0.019	12.120	-1.347	-1.347	0.000	0.000	0.000	0.000
55	A	62	ALA	0	0.019	0.016	11.064	-1.761	-1.761	0.000	0.000	0.000	0.000
56	A	63	VAL	0	0.044	0.015	11.655	-1.361	-1.361	0.000	0.000	0.000	0.000
57	A	64	VAL	0	0.010	0.008	11.407	-0.380	-0.380	0.000	0.000	0.000	0.000
58	A	65	GLU	-1	-0.855	-0.928	7.037	-37.122	-37.122	0.000	0.000	0.000	0.000
59	A	66	LEU	0	-0.005	-0.009	8.595	-2.530	-2.530	0.000	0.000	0.000	0.000
60	A	67	LEU	0	0.003	0.007	10.629	0.068	0.068	0.000	0.000	0.000	0.000
61	A	68	ARG	1	0.819	0.900	8.525	28.359	28.359	0.000	0.000	0.000	0.000
63	A	70	GLY	0	0.029	0.033	8.448	0.233	0.233	0.000	0.000	0.000	0.000
64	A	71	GLU	-1	-0.958	-0.979	9.534	-27.618	-27.618	0.000	0.000	0.000	0.000
65	A	72	LEU	0	-0.046	-0.028	12.507	1.466	1.466	0.000	0.000	0.000	0.000
66	A	73	GLU	-1	-0.938	-0.964	15.432	-16.648	-16.648	0.000	0.000	0.000	0.000
67	A	74	LEU	-1	-0.960	-0.971	18.572	-14.037	-14.037	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:SER)