FMO DATABASE

FMODB ID: Z9LGN

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	66
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-374633.548617
FMO2-HF: Nuclear repulsion	348053.846868
FMO2-HF: Total energy	-26579.701749
FMO2-MP2: Total energy	-26659.041425

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:2:LYS)

Summations of interaction energy for fragment #1(A:2:LYS)

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.
-53.347	-42.716	32.293	-22.07	-20.858	-0.238

Interaction energy analysis for fragmet #1(A:2:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.677 / q_NPA : 1.804

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	4	LYS	1	0.922	0.974	3.036	73.966	77.292	-0.014	-1.564	-1.749	-0.003
4	A	5	GLU	-1	-0.599	-0.789	1.844	-200.417	-196.255	20.990	-15.176	-9.977	-0.171
5	A	6	ILE	0	-0.066	-0.049	2.458	3.295	4.634	0.859	-0.459	-1.740	-0.006
6	A	7	ARG	1	0.776	0.869	5.388	63.802	63.897	-0.001	-0.005	-0.089	0.000
44	A	45	THR	0	0.005	-0.005	4.175	-7.720	-7.544	-0.001	-0.028	-0.147	0.000
45	A	46	VAL	0	0.087	0.071	4.208	-15.756	-15.552	-0.001	-0.066	-0.137	0.000
48	A	49	THR	0	-0.026	-0.013	1.846	-35.026	-35.918	9.749	-4.049	-4.809	-0.054
49	A	50	ILE	0	0.047	0.023	3.926	3.074	3.537	0.001	-0.235	-0.229	-0.001
51	A	52	ARG	1	0.926	0.977	2.671	93.139	94.897	0.711	-0.488	-1.981	-0.003
7	A	8	ASP	-1	-0.837	-0.915	7.940	-54.630	-54.630	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.047	0.000	7.230	2.491	2.491	0.000	0.000	0.000	0.000
9	A	10	THR	0	0.058	-0.006	10.444	2.067	2.067	0.000	0.000	0.000	0.000
10	A	11	THR	0	-0.006	-0.012	12.883	1.847	1.847	0.000	0.000	0.000	0.000
11	A	12	SER	0	0.018	0.014	14.480	-0.320	-0.320	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.806	-0.887	11.916	-45.323	-45.323	0.000	0.000	0.000	0.000
13	A	14	ILE	0	-0.067	-0.014	9.392	-3.902	-3.902	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.862	-0.943	10.961	-43.380	-43.380	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.781	-0.880	12.779	-37.972	-37.972	0.000	0.000	0.000	0.000
16	A	17	GLN	0	0.007	0.004	6.388	-3.686	-3.686	0.000	0.000	0.000	0.000
17	A	18	ILE	0	-0.032	-0.026	8.281	-4.450	-4.450	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.797	0.902	10.186	36.763	36.763	0.000	0.000	0.000	0.000
19	A	20	SER	0	0.075	0.041	9.064	1.354	1.354	0.000	0.000	0.000	0.000
20	A	21	SER	0	-0.034	-0.032	5.818	-4.587	-4.587	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.807	0.893	7.755	43.581	43.581	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.853	-0.919	10.944	-34.950	-34.950	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.883	-0.937	7.691	-47.982	-47.982	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.128	-0.073	9.528	1.785	1.785	0.000	0.000	0.000	0.000
25	A	26	PHE	0	0.010	0.005	10.960	2.131	2.131	0.000	0.000	0.000	0.000
26	A	27	ASN	0	0.083	0.045	13.359	3.563	3.563	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.001	0.001	9.327	1.419	1.419	0.000	0.000	0.000	0.000
28	A	29	ARG	1	0.893	0.934	13.573	35.745	35.745	0.000	0.000	0.000	0.000
29	A	30	PHE	0	0.018	0.010	16.074	1.603	1.603	0.000	0.000	0.000	0.000
30	A	31	GLN	0	-0.028	-0.022	16.011	-0.033	-0.033	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.044	-0.014	16.952	-0.316	-0.316	0.000	0.000	0.000	0.000
32	A	33	ALA	0	-0.026	-0.008	19.057	0.937	0.937	0.000	0.000	0.000	0.000
33	A	34	THR	0	-0.034	-0.015	22.021	1.360	1.360	0.000	0.000	0.000	0.000
34	A	35	GLY	0	0.014	0.010	21.842	-0.831	-0.831	0.000	0.000	0.000	0.000
35	A	36	GLN	0	0.028	0.020	21.026	1.290	1.290	0.000	0.000	0.000	0.000
36	A	37	LEU	0	-0.043	-0.026	14.166	-1.182	-1.182	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.872	-0.927	16.791	-27.257	-27.257	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.826	-0.885	12.741	-40.660	-40.660	0.000	0.000	0.000	0.000
39	A	40	THR	0	0.027	-0.010	12.718	-3.438	-3.438	0.000	0.000	0.000	0.000
40	A	41	ALA	0	-0.003	0.001	11.265	-1.793	-1.793	0.000	0.000	0.000	0.000
41	A	42	ARG	1	0.870	0.912	8.130	38.889	38.889	0.000	0.000	0.000	0.000
42	A	43	ILE	0	0.055	0.037	7.990	-6.158	-6.158	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.922	0.958	8.945	48.900	48.900	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.970	0.983	5.519	41.170	41.170	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.885	0.937	5.938	54.296	54.296	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.025	-0.010	7.333	3.813	3.813	0.000	0.000	0.000	0.000
52	A	53	LEU	0	0.018	0.018	5.395	2.849	2.849	0.000	0.000	0.000	0.000
53	A	54	LYS	1	1.005	0.988	7.402	45.147	45.147	0.000	0.000	0.000	0.000
54	A	55	THR	0	-0.048	-0.018	8.248	2.057	2.057	0.000	0.000	0.000	0.000
55	A	56	VAL	0	-0.003	-0.005	7.476	2.127	2.127	0.000	0.000	0.000	0.000
56	A	57	ALA	0	-0.004	0.002	10.154	2.671	2.671	0.000	0.000	0.000	0.000
57	A	58	ARG	1	0.891	0.955	12.708	32.915	32.915	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.799	-0.890	11.090	-45.653	-45.653	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.843	0.926	11.297	45.950	45.950	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.812	-0.922	15.974	-33.928	-33.928	0.000	0.000	0.000	0.000
61	A	62	ILE	0	-0.143	-0.059	17.860	1.648	1.648	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.937	-0.964	17.663	-31.148	-31.148	0.000	0.000	0.000	0.000
63	A	64	GLN	0	-0.046	-0.032	20.066	0.240	0.240	0.000	0.000	0.000	0.000
64	A	65	SER	-1	-0.840	-0.915	22.025	-22.560	-22.560	0.000	0.000	0.000	0.000
65	A	67	ALA	1	0.670	0.836	24.411	24.219	24.219	0.000	0.000	0.000	0.000
66	A	68	ASN	-1	-0.902	-0.941	26.066	-20.392	-20.392	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:LYS)