FMO DATABASE

FMODB ID: 4Q6ZN

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: 2025-09-02

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	102
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-660669.66249
FMO2-HF: Nuclear repulsion	621665.007051
FMO2-HF: Total energy	-39004.655439
FMO2-MP2: Total energy	-39120.621132

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.
-112.014	-109.576	19.766	-9.91	-12.294	-0.126

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 : 0.788 / q_NPA : 0.908

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	ALA	0	0.045	0.031	3.860	0.055	1.891	-0.024	-0.924	-0.887	-0.001
16	A	16	GLU	-1	-0.830	-0.929	1.844	-110.546	-109.338	10.380	-6.773	-4.814	-0.089
41	A	41	VAL	0	0.036	0.016	4.458	-2.344	-2.294	-0.001	-0.008	-0.042	0.000
43	A	43	GLY	0	-0.021	-0.013	2.420	-13.883	-12.794	3.299	-2.496	-1.892	-0.005
44	A	44	ASP	-1	-0.890	-0.956	3.196	-39.559	-40.461	2.471	1.591	-3.160	-0.023
45	A	45	SER	0	-0.054	-0.026	5.052	4.468	4.535	0.001	-0.038	-0.031	0.000
100	A	100	ILE	0	-0.019	-0.005	2.095	1.762	0.772	3.641	-1.261	-1.391	-0.008
101	A	101	ASN	0	-0.069	-0.047	4.917	4.181	4.261	-0.001	-0.001	-0.077	0.000
4	A	4	ILE	0	-0.018	0.000	6.430	2.486	2.486	0.000	0.000	0.000	0.000
5	A	5	ILE	0	0.018	0.021	9.876	0.807	0.807	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.901	-0.965	12.159	-15.484	-15.484	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.009	-0.017	15.871	0.462	0.462	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.005	0.010	18.132	0.272	0.272	0.000	0.000	0.000	0.000
9	A	9	GLY	0	-0.040	-0.021	21.669	-0.031	-0.031	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.838	0.918	19.224	14.710	14.710	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.045	0.031	15.535	-0.873	-0.873	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.059	-0.030	12.806	0.921	0.921	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.921	0.977	8.092	29.558	29.558	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.021	-0.017	7.292	1.678	1.678	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.904	-0.959	4.838	-43.543	-43.543	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.019	0.008	5.611	0.491	0.491	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.017	0.001	9.041	2.983	2.983	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.822	-0.899	10.961	-17.285	-17.285	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.023	-0.011	12.341	0.402	0.402	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.035	-0.028	15.019	1.221	1.221	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.015	0.017	16.690	-0.137	-0.137	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.906	-0.969	19.643	-12.452	-12.452	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.810	0.895	22.330	11.490	11.490	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.087	0.058	19.082	0.585	0.585	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.949	-0.990	23.200	-12.387	-12.387	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.022	0.033	20.402	0.257	0.257	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.059	-0.033	23.881	0.545	0.545	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.871	-0.951	22.483	-13.146	-13.146	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.028	-0.014	21.259	0.506	0.506	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.818	-0.895	20.878	-13.620	-13.620	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.044	-0.037	14.805	-0.932	-0.932	0.000	0.000	0.000	0.000
33	A	33	PHE	0	-0.011	-0.004	15.511	0.906	0.906	0.000	0.000	0.000	0.000
34	A	34	THR	0	0.032	0.003	13.528	-2.089	-2.089	0.000	0.000	0.000	0.000
35	A	35	PHE	0	-0.049	-0.036	11.522	1.901	1.901	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.786	-0.890	12.746	-18.730	-18.730	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.850	0.923	15.042	17.191	17.191	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.013	0.006	8.765	-0.656	-0.656	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.011	0.011	12.007	0.848	0.848	0.000	0.000	0.000	0.000
40	A	40	PHE	0	-0.007	-0.009	8.253	1.160	1.160	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.012	-0.002	5.057	6.170	6.170	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.026	-0.012	5.991	-4.001	-4.001	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.838	0.910	8.493	30.616	30.616	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.000	-0.004	10.530	-1.366	-1.366	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.014	0.009	13.190	0.362	0.362	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.005	-0.015	14.598	0.855	0.855	0.000	0.000	0.000	0.000
51	A	51	PRO	0	-0.062	-0.016	18.292	0.575	0.575	0.000	0.000	0.000	0.000
52	A	52	THR	0	0.014	-0.019	15.154	-0.793	-0.793	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.045	-0.029	9.926	0.476	0.476	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.945	-0.945	13.183	-16.922	-16.922	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.057	0.023	13.285	0.545	0.545	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.044	-0.012	8.616	-0.203	-0.203	0.000	0.000	0.000	0.000
57	A	57	THR	0	0.028	0.019	9.685	-1.347	-1.347	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.040	-0.010	6.913	-3.405	-3.405	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.036	-0.026	9.001	2.975	2.975	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.040	0.008	9.818	-2.440	-2.440	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.023	0.044	12.437	2.076	2.076	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.017	0.007	15.580	-0.499	-0.499	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.004	-0.003	17.546	0.081	0.081	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.903	0.961	20.390	11.635	11.635	0.000	0.000	0.000	0.000
65	A	65	GLN	0	0.079	0.041	23.223	-0.709	-0.709	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.034	-0.024	25.206	0.442	0.442	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.920	0.956	27.076	9.642	9.642	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.087	0.054	28.100	0.079	0.079	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.982	0.980	28.845	10.821	10.821	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.915	0.961	31.514	8.283	8.283	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.068	0.049	33.035	0.105	0.105	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.033	-0.039	35.813	0.215	0.215	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.009	0.011	37.574	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	74	PHE	0	0.013	-0.012	40.092	0.201	0.201	0.000	0.000	0.000	0.000
75	A	75	THR	0	0.002	0.007	42.815	-0.096	-0.096	0.000	0.000	0.000	0.000
76	A	76	TYR	0	0.043	0.008	45.474	0.146	0.146	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.982	0.992	48.167	6.623	6.623	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.979	0.981	49.703	6.396	6.396	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.999	0.993	53.272	5.679	5.679	0.000	0.000	0.000	0.000
80	A	80	LYS	1	1.000	1.022	55.289	5.784	5.784	0.000	0.000	0.000	0.000
81	A	81	ASN	0	0.055	0.045	55.347	-0.155	-0.155	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.011	-0.015	52.730	0.016	0.016	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.957	0.967	49.797	6.072	6.072	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.968	0.995	42.083	7.514	7.514	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.999	0.994	44.570	6.998	6.998	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.937	0.978	38.201	8.456	8.456	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.013	0.010	39.309	-0.091	-0.091	0.000	0.000	0.000	0.000
88	A	88	HIS	0	-0.020	-0.020	31.879	0.416	0.416	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.864	0.916	31.278	9.912	9.912	0.000	0.000	0.000	0.000
90	A	90	GLN	0	0.086	0.061	27.416	0.589	0.589	0.000	0.000	0.000	0.000
91	A	91	PRO	0	-0.010	-0.014	28.000	-0.178	-0.178	0.000	0.000	0.000	0.000
92	A	92	TYR	0	-0.046	-0.015	22.325	0.304	0.304	0.000	0.000	0.000	0.000
93	A	93	THR	0	0.030	0.036	20.179	0.267	0.267	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.823	0.888	17.892	16.312	16.312	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.021	0.026	14.774	0.307	0.307	0.000	0.000	0.000	0.000
96	A	96	THR	0	0.005	-0.006	12.326	-0.324	-0.324	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.033	-0.010	7.042	0.503	0.503	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.849	-0.922	9.175	-27.747	-27.747	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.902	0.970	6.144	30.260	30.260	0.000	0.000	0.000	0.000
102	A	102	ALA	-1	-0.786	-0.880	5.508	-34.589	-34.589	0.000	0.000	0.000	0.000

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