FMO DATABASE

FMODB ID: 5G5YZ

Calculation Name: 6FXC-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6FXC

Chain ID: A

ChEMBL ID:

UniProt ID: Q2YSH7

Base Structure: ElectronMicroscopy

Registration Date: 2025-10-06

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	59
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-307079.534146
FMO2-HF: Nuclear repulsion	282480.699133
FMO2-HF: Total energy	-24598.835013
FMO2-MP2: Total energy	-24669.264283

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:MET)

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

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.
-77.545	-73.653	4.592	-4.233	-4.252	-0.057

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.852 / q_NPA : 0.923

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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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	GLN	0	0.112	0.057	3.889	-2.592	-1.426	-0.009	-0.476	-0.681	0.001
6	A	6	HIS	0	-0.023	-0.006	2.284	-26.275	-23.549	4.601	-3.757	-3.571	-0.058
4	A	4	GLY	0	0.009	-0.006	6.391	1.562	1.562	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.021	-0.011	5.477	2.443	2.443	0.000	0.000	0.000	0.000
7	A	7	PRO	0	0.032	0.013	6.399	2.133	2.133	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.862	-0.918	8.390	-24.955	-24.955	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.060	-0.018	4.861	0.722	0.722	0.000	0.000	0.000	0.000
10	A	10	HIS	1	0.835	0.913	10.393	18.311	18.311	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.064	0.051	12.763	0.814	0.814	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.017	0.015	14.203	1.004	1.004	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.030	0.013	17.742	-0.026	-0.026	0.000	0.000	0.000	0.000
14	A	14	PHE	0	0.004	-0.006	20.730	0.100	0.100	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.036	0.030	22.924	0.388	0.388	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.762	-0.871	26.123	-10.246	-10.246	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.043	-0.037	28.502	0.144	0.144	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.066	-0.048	30.613	0.301	0.301	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.077	-0.051	29.176	-0.261	-0.261	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.008	0.005	23.738	-0.487	-0.487	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.051	0.034	20.972	-0.409	-0.409	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.739	0.899	17.234	15.270	15.270	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.066	-0.030	13.412	-0.685	-0.685	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.029	0.027	16.835	-0.387	-0.387	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.045	-0.056	12.395	-1.495	-1.495	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.029	0.012	13.487	0.821	0.821	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.005	-0.005	13.734	-0.699	-0.699	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.008	-0.004	14.765	0.747	0.747	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.971	0.986	15.860	18.697	18.697	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.016	-0.022	18.517	0.466	0.466	0.000	0.000	0.000	0.000
31	A	31	SER	0	0.013	0.014	22.127	-0.291	-0.291	0.000	0.000	0.000	0.000
32	A	32	SER	0	0.002	-0.006	21.980	0.036	0.036	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.932	-0.968	23.974	-10.209	-10.209	0.000	0.000	0.000	0.000
34	A	34	MET	0	-0.009	0.000	26.434	0.007	0.007	0.000	0.000	0.000	0.000
35	A	35	MET	0	-0.043	0.020	19.891	-0.144	-0.144	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.834	-0.882	22.976	-11.072	-11.072	0.000	0.000	0.000	0.000
37	A	37	TRP	0	-0.013	-0.027	21.476	-0.560	-0.560	0.000	0.000	0.000	0.000
38	A	38	GLU	0	-0.079	-0.072	21.481	-0.066	-0.066	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.783	-0.884	19.313	-14.068	-14.068	0.000	0.000	0.000	0.000
40	A	40	GLY	0	-0.044	-0.053	16.424	-0.224	-0.224	0.000	0.000	0.000	0.000
41	A	41	LYS	0	-0.021	-0.043	16.670	0.562	0.562	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.819	-0.944	15.575	-19.001	-19.001	0.000	0.000	0.000	0.000
43	A	43	TYR	0	-0.024	-0.002	19.316	0.856	0.856	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.017	0.009	21.270	-0.491	-0.491	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.066	-0.033	20.503	0.316	0.316	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.058	-0.007	21.463	0.293	0.293	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.976	0.972	24.228	10.128	10.128	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.021	-0.013	27.793	0.452	0.452	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.918	-0.971	26.375	-12.159	-12.159	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.011	0.015	28.561	0.094	0.094	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.068	-0.030	25.259	-0.122	-0.122	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.067	-0.052	27.014	-0.265	-0.265	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.823	-0.888	29.042	-9.583	-9.583	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.048	-0.036	32.515	0.370	0.370	0.000	0.000	0.000	0.000
55	A	55	HIS	0	-0.010	0.011	27.757	-0.112	-0.112	0.000	0.000	0.000	0.000
56	A	56	PRO	0	-0.007	-0.022	32.271	0.247	0.247	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.086	-0.037	31.993	0.212	0.212	0.000	0.000	0.000	0.000
58	A	58	TYR	0	-0.073	-0.038	32.372	0.112	0.112	0.000	0.000	0.000	0.000
59	A	59	THR	-1	-0.892	-0.930	35.039	-8.269	-8.269	0.000	0.000	0.000	0.000

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