FMO DATABASE

FMODB ID: R4368

Calculation Name: 2FFS-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2FFS

Chain ID: A

ChEMBL ID:

UniProt ID: Q9I4D2

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	151
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1435417.140469
FMO2-HF: Nuclear repulsion	1375091.010067
FMO2-HF: Total energy	-60326.130402
FMO2-MP2: Total energy	-60502.364293

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.
-317.249	-314.387	36.878	-17.267	-22.473	-0.199

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 : 0.748 / q_NPA : 0.889

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	PHE	0	-0.032	-0.022	2.449	-7.233	-4.031	1.592	-2.265	-2.529	-0.023
4	A	4	GLU	-1	-0.879	-0.921	4.932	-23.893	-23.762	-0.001	-0.012	-0.118	0.000
114	A	114	THR	0	0.027	0.033	4.479	6.289	6.423	-0.001	-0.010	-0.123	0.000
115	A	115	ARG	1	0.882	0.950	4.666	18.767	18.757	-0.001	-0.008	0.019	0.000
123	A	123	GLU	-1	-0.864	-0.912	1.886	-127.616	-125.307	16.639	-10.044	-8.903	-0.113
124	A	124	LEU	0	0.012	0.003	2.738	-11.271	-7.812	0.537	-1.836	-2.161	-0.020
125	A	125	PRO	0	-0.006	-0.023	1.887	-38.272	-41.119	18.076	-8.224	-7.004	-0.040
126	A	126	TYR	0	-0.016	-0.017	2.798	4.651	0.832	0.039	5.166	-1.387	-0.003
127	A	127	ASP	-1	-0.849	-0.930	4.748	-22.930	-22.793	-0.001	-0.007	-0.128	0.000
131	A	131	LYS	1	0.916	0.971	3.901	33.632	33.798	-0.001	-0.027	-0.139	0.000
5	A	5	HIS	0	0.005	0.008	8.033	-0.144	-0.144	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.004	0.006	10.862	0.211	0.211	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.024	-0.003	14.335	0.508	0.508	0.000	0.000	0.000	0.000
8	A	8	GLN	0	-0.034	-0.025	17.567	-0.041	-0.041	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.011	0.003	20.851	0.119	0.119	0.000	0.000	0.000	0.000
10	A	10	ASN	0	0.006	0.000	23.834	0.347	0.347	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.676	-0.819	26.199	-10.491	-10.491	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.792	0.865	27.708	10.198	10.198	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.129	-0.055	29.427	0.269	0.269	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.011	0.008	27.363	0.263	0.263	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.008	-0.016	31.337	-0.132	-0.132	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.964	-0.978	34.161	-8.232	-8.232	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.041	-0.013	28.989	-0.053	-0.053	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.019	0.028	31.313	0.131	0.131	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.048	-0.032	30.898	-0.291	-0.291	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.017	-0.004	26.877	-0.038	-0.038	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.781	-0.888	29.561	-9.680	-9.680	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.812	0.877	23.845	11.827	11.827	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.032	-0.013	28.360	-0.360	-0.360	0.000	0.000	0.000	0.000
24	A	24	GLN	0	0.034	0.012	30.288	-0.260	-0.260	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.006	0.005	23.197	-0.213	-0.213	0.000	0.000	0.000	0.000
26	A	26	TRP	0	-0.017	-0.004	23.461	-0.587	-0.587	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.891	-0.962	26.587	-10.753	-10.753	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.046	0.018	26.425	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.031	-0.030	20.818	-0.431	-0.431	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.038	-0.006	23.957	-0.400	-0.400	0.000	0.000	0.000	0.000
31	A	31	CYS	0	-0.084	-0.012	26.818	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.932	0.960	17.091	16.761	16.761	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.017	-0.004	23.328	-0.319	-0.319	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.760	0.820	24.257	10.971	10.971	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.864	-0.913	27.778	-9.618	-9.618	0.000	0.000	0.000	0.000
36	A	36	PRO	0	0.041	0.016	24.300	-0.121	-0.121	0.000	0.000	0.000	0.000
37	A	37	GLN	0	0.031	-0.002	25.915	-0.568	-0.568	0.000	0.000	0.000	0.000
38	A	38	TYR	0	-0.072	-0.029	28.185	0.370	0.370	0.000	0.000	0.000	0.000
39	A	39	PHE	0	0.022	0.014	22.649	-0.153	-0.153	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.053	-0.015	21.701	-0.589	-0.589	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.028	0.006	23.331	0.596	0.596	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.002	-0.004	24.208	-0.381	-0.381	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.053	-0.020	24.551	0.048	0.048	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.958	-0.981	26.762	-10.381	-10.381	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.896	0.941	28.540	10.749	10.749	0.000	0.000	0.000	0.000
46	A	46	PHE	0	-0.005	-0.007	26.666	-0.520	-0.520	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.882	-0.934	27.426	-9.597	-9.597	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.025	-0.018	27.126	-0.641	-0.641	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.042	-0.014	25.511	0.431	0.431	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.025	-0.021	27.426	0.322	0.322	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.771	-0.855	27.889	-11.057	-11.057	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.891	-0.938	28.444	-10.764	-10.764	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.031	-0.008	30.307	0.169	0.169	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.918	-0.959	26.913	-11.939	-11.939	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.831	0.916	23.007	12.367	12.367	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.001	0.005	24.083	0.523	0.523	0.000	0.000	0.000	0.000
57	A	57	HIS	0	-0.081	-0.045	22.317	-0.405	-0.405	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.819	0.901	20.726	15.138	15.138	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.835	0.893	22.935	11.305	11.305	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.014	0.005	20.532	0.487	0.487	0.000	0.000	0.000	0.000
61	A	61	TYR	0	-0.036	-0.027	23.817	-0.182	-0.182	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.042	0.022	21.028	0.115	0.115	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.057	0.035	25.012	0.142	0.142	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.045	-0.022	24.873	-0.365	-0.365	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.038	-0.017	18.831	-0.395	-0.395	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.010	-0.006	22.716	0.419	0.419	0.000	0.000	0.000	0.000
67	A	67	VAL	0	-0.001	0.003	17.741	-0.638	-0.638	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.819	-0.888	19.477	-12.286	-12.286	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.858	-0.915	17.749	-17.108	-17.108	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.822	-0.880	18.410	-14.133	-14.133	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.005	-0.007	18.506	-1.135	-1.135	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.038	-0.019	20.151	0.736	0.736	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.002	0.001	21.006	-0.725	-0.725	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.934	0.964	19.231	16.109	16.109	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.051	0.047	24.261	-0.225	-0.225	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.072	-0.026	27.138	0.183	0.183	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.806	-0.910	22.949	-12.542	-12.542	0.000	0.000	0.000	0.000
78	A	78	SER	0	0.002	-0.007	18.947	-0.652	-0.652	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.000	0.001	19.529	0.725	0.725	0.000	0.000	0.000	0.000
80	A	80	HIS	0	-0.077	-0.034	12.753	-1.223	-1.223	0.000	0.000	0.000	0.000
81	A	81	TYR	0	0.043	0.015	15.699	1.251	1.251	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.060	-0.033	13.889	-1.847	-1.847	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.075	0.040	13.288	1.306	1.306	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.842	0.899	13.082	14.656	14.656	0.000	0.000	0.000	0.000
85	A	85	PRO	0	-0.023	0.001	11.813	0.434	0.434	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.036	-0.056	13.882	0.798	0.798	0.000	0.000	0.000	0.000
87	A	87	ALA	0	-0.027	-0.019	15.695	-0.979	-0.979	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.879	-0.908	17.299	-15.927	-15.927	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.000	0.007	15.181	-0.265	-0.265	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.005	-0.001	9.627	-0.415	-0.415	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.029	0.016	10.717	1.553	1.553	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.029	-0.040	8.789	-4.015	-4.015	0.000	0.000	0.000	0.000
93	A	93	SER	0	-0.030	-0.013	9.377	2.388	2.388	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.009	0.006	10.185	-2.813	-2.813	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.848	-0.911	12.516	-18.293	-18.293	0.000	0.000	0.000	0.000
96	A	96	MET	0	-0.003	0.013	14.038	-0.286	-0.286	0.000	0.000	0.000	0.000
97	A	97	THR	0	0.033	0.003	16.493	1.092	1.092	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.028	-0.003	18.235	-0.207	-0.207	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.848	-0.899	16.549	-16.943	-16.943	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.824	-0.926	21.043	-10.656	-10.656	0.000	0.000	0.000	0.000
101	A	101	PRO	0	-0.064	-0.017	22.105	0.215	0.215	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.936	-0.971	24.479	-9.519	-9.519	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.007	-0.002	27.896	-0.188	-0.188	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.018	0.024	29.522	0.209	0.209	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.081	-0.031	25.645	-0.162	-0.162	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.015	0.006	24.280	-0.368	-0.368	0.000	0.000	0.000	0.000
107	A	107	PHE	0	-0.023	-0.021	18.831	-0.022	-0.022	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.031	0.019	17.448	0.183	0.183	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.749	0.835	11.788	19.560	19.560	0.000	0.000	0.000	0.000
110	A	110	PHE	0	0.019	0.005	12.912	0.380	0.380	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.005	-0.007	9.442	-1.591	-1.591	0.000	0.000	0.000	0.000
112	A	112	TYR	0	-0.058	-0.059	7.651	0.838	0.838	0.000	0.000	0.000	0.000
113	A	113	CYS	0	-0.015	-0.022	5.392	-8.257	-8.257	0.000	0.000	0.000	0.000
116	A	116	TYR	0	0.076	0.019	5.614	5.104	5.104	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.010	0.010	10.073	-0.105	-0.105	0.000	0.000	0.000	0.000
118	A	118	GLN	0	-0.011	-0.021	11.991	0.619	0.619	0.000	0.000	0.000	0.000
119	A	119	PRO	0	-0.034	-0.007	10.294	-2.368	-2.368	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.035	0.022	6.896	1.963	1.963	0.000	0.000	0.000	0.000
121	A	121	GLY	0	-0.022	-0.013	8.894	0.114	0.114	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.877	-0.954	7.019	-41.606	-41.606	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.002	-0.024	8.142	-0.765	-0.765	0.000	0.000	0.000	0.000
129	A	129	PHE	0	-0.010	0.001	10.050	1.192	1.192	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.010	0.008	8.246	0.692	0.692	0.000	0.000	0.000	0.000
132	A	132	GLN	0	-0.015	-0.005	9.229	0.916	0.916	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.016	0.005	12.880	1.042	1.042	0.000	0.000	0.000	0.000
134	A	134	TYR	0	-0.025	-0.006	7.881	1.596	1.596	0.000	0.000	0.000	0.000
135	A	135	ILE	0	0.043	0.017	10.334	1.087	1.087	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.034	-0.011	13.603	1.069	1.069	0.000	0.000	0.000	0.000
137	A	137	MET	0	0.007	0.003	14.949	1.059	1.059	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.794	-0.857	12.972	-20.739	-20.739	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.011	-0.021	16.642	0.783	0.783	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.873	-0.915	19.003	-11.696	-11.696	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.036	-0.030	19.431	0.426	0.426	0.000	0.000	0.000	0.000
142	A	142	ILE	0	0.008	-0.012	19.779	0.535	0.535	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.052	-0.011	22.530	0.560	0.560	0.000	0.000	0.000	0.000
144	A	144	THR	0	0.033	0.001	24.932	0.540	0.540	0.000	0.000	0.000	0.000
145	A	145	ILE	0	-0.064	-0.018	23.144	0.369	0.369	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.881	0.937	23.884	11.779	11.779	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.910	-0.963	28.382	-9.837	-9.837	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.793	0.888	29.399	10.384	10.384	0.000	0.000	0.000	0.000
149	A	149	PHE	0	-0.017	-0.016	29.010	0.167	0.167	0.000	0.000	0.000	0.000
150	A	150	GLY	0	-0.008	-0.009	31.675	0.090	0.090	0.000	0.000	0.000	0.000
151	A	151	ALA	-1	-0.991	-0.983	32.895	-8.215	-8.215	0.000	0.000	0.000	0.000

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