FMO DATABASE

FMODB ID: LR379

Calculation Name: 1FE6-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1FE6

Chain ID: A

ChEMBL ID:

UniProt ID: Q54436

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	52
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-203706.205704
FMO2-HF: Nuclear repulsion	183323.637458
FMO2-HF: Total energy	-20382.568246
FMO2-MP2: Total energy	-20442.290669

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:GLY)

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

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.
-171.758	-170.961	21.491	-13.517	-8.77	-0.15

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.805 / q_NPA : 0.886

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

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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	ILE	0	0.092	0.037	3.755	-1.364	-0.504	0.003	-0.298	-0.565	0.000
5	A	5	ASN	0	-0.034	-0.015	2.368	-13.355	-11.497	2.453	-2.247	-2.064	-0.021
6	A	6	GLU	-1	-0.774	-0.880	1.699	-120.303	-122.391	19.037	-10.955	-5.994	-0.129
7	A	7	THR	0	-0.038	-0.028	4.640	7.222	7.245	-0.001	-0.011	-0.011	0.000
9	A	9	ASP	-1	-0.848	-0.929	4.942	-43.616	-43.472	-0.001	-0.006	-0.136	0.000
4	A	4	ILE	0	0.014	0.019	6.273	1.824	1.824	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.026	-0.012	7.549	3.417	3.417	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.828	-0.886	7.977	-22.024	-22.024	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.030	-0.011	10.091	2.875	2.875	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.015	0.005	11.183	1.939	1.939	0.000	0.000	0.000	0.000
13	A	13	TYR	0	0.007	0.023	11.580	1.717	1.717	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.832	0.873	13.293	23.250	23.250	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.033	-0.019	15.726	1.451	1.451	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.031	-0.021	15.606	1.086	1.086	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.029	0.023	16.946	0.900	0.900	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.027	-0.005	19.402	1.068	1.068	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.004	-0.007	19.982	0.955	0.955	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.865	-0.933	20.338	-14.393	-14.393	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.883	-0.948	23.353	-12.741	-12.741	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.780	0.887	24.773	12.961	12.961	0.000	0.000	0.000	0.000
23	A	23	TYR	0	0.022	0.016	26.033	0.560	0.560	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.801	-0.896	26.573	-10.678	-10.678	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.060	-0.019	29.048	0.586	0.586	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.005	-0.009	30.577	0.429	0.429	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.864	0.921	30.214	10.769	10.769	0.000	0.000	0.000	0.000
28	A	28	ASN	0	0.016	0.021	31.239	0.411	0.411	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.026	-0.004	34.890	0.358	0.358	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.006	-0.019	34.994	0.310	0.310	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.008	-0.009	36.252	0.218	0.218	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.012	0.014	38.894	0.274	0.274	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.835	0.906	40.924	7.529	7.529	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.047	0.028	41.837	0.211	0.211	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.803	-0.906	41.598	-7.554	-7.554	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.892	0.938	44.054	7.306	7.306	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.032	-0.012	45.760	0.186	0.186	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.879	-0.939	46.109	-6.796	-6.796	0.000	0.000	0.000	0.000
39	A	39	MET	0	-0.064	-0.023	46.386	0.170	0.170	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.017	-0.007	50.496	0.137	0.137	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.018	-0.006	50.744	0.147	0.147	0.000	0.000	0.000	0.000
42	A	42	ASN	0	-0.010	-0.017	51.017	0.193	0.193	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.908	-0.932	54.718	-5.547	-5.547	0.000	0.000	0.000	0.000
44	A	44	ASN	0	0.000	-0.004	56.358	0.180	0.180	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.007	-0.004	57.311	0.115	0.115	0.000	0.000	0.000	0.000
46	A	46	SER	0	-0.026	-0.025	58.026	0.105	0.105	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.025	-0.019	60.533	0.120	0.120	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.040	-0.011	61.034	0.092	0.092	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.013	0.006	61.668	0.085	0.085	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.066	-0.020	64.954	0.075	0.075	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.117	-0.070	66.645	0.081	0.081	0.000	0.000	0.000	0.000
52	A	52	GLY	-1	-0.990	-0.981	68.200	-4.699	-4.699	0.000	0.000	0.000	0.000

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