FMO DATABASE

FMODB ID: 3GVJL

Calculation Name: 1F3U-B-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1F3U

Chain ID: B

ChEMBL ID:

UniProt ID: P35269

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	149
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1181261.809654
FMO2-HF: Nuclear repulsion	1121012.685181
FMO2-HF: Total energy	-60249.124473
FMO2-MP2: Total energy	-60426.670489

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(B:5:GLY)

Summations of interaction energy for fragment #1(B:5: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.
28.509	30.377	0.066	-1.127	-0.806	-0.009

Interaction energy analysis for fragmet #1(B:5:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.853 / q_NPA : 0.916

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	B	7	SER	0	0.025	-0.001	2.984	-13.446	-11.578	0.066	-1.127	-0.806	-0.009
4	B	8	SER	0	-0.019	-0.005	5.616	4.585	4.585	0.000	0.000	0.000	0.000
5	B	9	GLN	0	0.010	0.000	5.167	-6.205	-6.205	0.000	0.000	0.000	0.000
6	B	10	ASN	0	-0.022	-0.004	8.114	1.992	1.992	0.000	0.000	0.000	0.000
7	B	11	VAL	0	0.041	0.017	9.304	-1.498	-1.498	0.000	0.000	0.000	0.000
8	B	12	THR	0	-0.039	-0.020	12.016	1.961	1.961	0.000	0.000	0.000	0.000
9	B	13	GLU	-1	-0.943	-0.957	12.515	-23.909	-23.909	0.000	0.000	0.000	0.000
10	B	14	TYR	0	0.013	-0.005	16.449	0.674	0.674	0.000	0.000	0.000	0.000
11	B	15	VAL	0	0.025	0.022	20.007	-0.243	-0.243	0.000	0.000	0.000	0.000
12	B	16	VAL	0	-0.001	-0.001	21.268	0.333	0.333	0.000	0.000	0.000	0.000
13	B	17	ARG	1	0.720	0.817	24.023	11.083	11.083	0.000	0.000	0.000	0.000
14	B	18	VAL	0	0.038	0.009	27.010	-0.055	-0.055	0.000	0.000	0.000	0.000
15	B	19	PRO	0	-0.047	-0.014	29.576	0.257	0.257	0.000	0.000	0.000	0.000
16	B	20	LYS	1	0.963	0.985	32.468	9.656	9.656	0.000	0.000	0.000	0.000
17	B	21	ASN	0	0.027	0.006	35.855	0.186	0.186	0.000	0.000	0.000	0.000
18	B	22	THR	0	0.004	-0.002	36.873	-0.136	-0.136	0.000	0.000	0.000	0.000
19	B	23	THR	0	0.028	0.014	38.968	0.063	0.063	0.000	0.000	0.000	0.000
20	B	24	LYS	1	0.940	0.984	38.299	8.377	8.377	0.000	0.000	0.000	0.000
21	B	25	LYS	1	0.939	0.971	38.647	7.592	7.592	0.000	0.000	0.000	0.000
22	B	26	TYR	0	0.041	0.033	34.438	0.147	0.147	0.000	0.000	0.000	0.000
23	B	27	ASN	0	0.008	-0.020	36.478	0.077	0.077	0.000	0.000	0.000	0.000
24	B	28	ILE	0	0.017	0.024	31.569	-0.057	-0.057	0.000	0.000	0.000	0.000
25	B	29	MET	0	0.002	0.003	35.720	0.265	0.265	0.000	0.000	0.000	0.000
26	B	30	ALA	0	0.016	0.019	35.348	-0.168	-0.168	0.000	0.000	0.000	0.000
27	B	31	PHE	0	0.035	0.001	36.549	0.311	0.311	0.000	0.000	0.000	0.000
28	B	32	ASN	0	0.032	0.020	36.751	-0.324	-0.324	0.000	0.000	0.000	0.000
29	B	33	ALA	0	0.074	0.036	35.258	0.139	0.139	0.000	0.000	0.000	0.000
30	B	34	ALA	0	0.007	0.005	37.401	0.126	0.126	0.000	0.000	0.000	0.000
31	B	35	ASP	-1	-0.862	-0.941	40.693	-7.065	-7.065	0.000	0.000	0.000	0.000
32	B	36	LYS	1	0.910	0.950	39.827	7.587	7.587	0.000	0.000	0.000	0.000
33	B	37	VAL	0	-0.006	0.003	39.718	0.193	0.193	0.000	0.000	0.000	0.000
34	B	38	ASN	0	0.043	0.020	38.999	-0.205	-0.205	0.000	0.000	0.000	0.000
35	B	39	PHE	0	0.055	0.017	36.225	0.203	0.203	0.000	0.000	0.000	0.000
36	B	40	ALA	0	0.041	0.035	40.134	0.105	0.105	0.000	0.000	0.000	0.000
37	B	41	THR	0	-0.046	-0.024	41.836	0.197	0.197	0.000	0.000	0.000	0.000
38	B	42	TRP	0	-0.042	-0.021	42.405	0.181	0.181	0.000	0.000	0.000	0.000
39	B	43	ASN	0	0.050	0.031	45.648	-0.152	-0.152	0.000	0.000	0.000	0.000
40	B	44	GLN	0	-0.009	-0.004	48.442	0.107	0.107	0.000	0.000	0.000	0.000
41	B	45	ALA	0	-0.006	-0.005	46.185	-0.028	-0.028	0.000	0.000	0.000	0.000
42	B	46	ARG	1	0.821	0.905	48.272	6.004	6.004	0.000	0.000	0.000	0.000
43	B	47	LEU	0	0.033	0.010	43.713	-0.056	-0.056	0.000	0.000	0.000	0.000
44	B	48	GLU	-1	-0.749	-0.830	47.907	-5.946	-5.946	0.000	0.000	0.000	0.000
45	B	49	ARG	1	0.865	0.940	45.772	6.688	6.688	0.000	0.000	0.000	0.000
46	B	50	ASP	-1	-0.828	-0.892	50.985	-5.764	-5.764	0.000	0.000	0.000	0.000
47	B	51	LEU	0	-0.003	-0.014	53.201	-0.015	-0.015	0.000	0.000	0.000	0.000
48	B	52	SER	0	-0.015	-0.026	56.023	0.122	0.122	0.000	0.000	0.000	0.000
49	B	53	ASN	0	0.029	-0.002	54.120	0.139	0.139	0.000	0.000	0.000	0.000
50	B	54	LYS	1	0.845	0.949	57.919	5.473	5.473	0.000	0.000	0.000	0.000
51	B	55	LYS	1	0.937	0.956	59.721	4.980	4.980	0.000	0.000	0.000	0.000
52	B	56	ILE	0	-0.008	0.017	58.956	0.078	0.078	0.000	0.000	0.000	0.000
53	B	57	TYR	0	0.029	0.018	61.952	-0.040	-0.040	0.000	0.000	0.000	0.000
54	B	58	GLN	0	-0.007	-0.008	58.955	0.007	0.007	0.000	0.000	0.000	0.000
55	B	59	GLU	-1	-0.928	-0.956	62.936	-4.645	-4.645	0.000	0.000	0.000	0.000
56	B	60	GLU	-1	-0.871	-0.936	60.679	-5.366	-5.366	0.000	0.000	0.000	0.000
57	B	61	GLU	-1	-0.833	-0.928	64.307	-4.750	-4.750	0.000	0.000	0.000	0.000
58	B	62	MET	0	-0.031	0.000	65.274	-0.046	-0.046	0.000	0.000	0.000	0.000
59	B	63	PRO	0	-0.014	-0.003	65.952	0.056	0.056	0.000	0.000	0.000	0.000
60	B	64	GLU	-1	-0.769	-0.904	68.762	-4.460	-4.460	0.000	0.000	0.000	0.000
61	B	65	SER	0	-0.107	-0.063	70.430	0.078	0.078	0.000	0.000	0.000	0.000
62	B	66	GLY	0	-0.017	0.009	72.233	0.041	0.041	0.000	0.000	0.000	0.000
63	B	67	ALA	0	-0.043	-0.015	73.664	0.032	0.032	0.000	0.000	0.000	0.000
64	B	68	GLY	0	0.069	0.039	76.026	0.023	0.023	0.000	0.000	0.000	0.000
65	B	69	SER	0	-0.127	-0.106	74.881	-0.021	-0.021	0.000	0.000	0.000	0.000
66	B	70	GLU	-1	-0.814	-0.882	77.913	-4.110	-4.110	0.000	0.000	0.000	0.000
67	B	71	PHE	0	-0.053	-0.027	79.291	0.055	0.055	0.000	0.000	0.000	0.000
68	B	72	ASN	0	0.020	0.020	82.757	0.002	0.002	0.000	0.000	0.000	0.000
69	B	73	ARG	1	0.948	0.965	76.053	4.153	4.153	0.000	0.000	0.000	0.000
70	B	74	LYS	1	0.869	0.939	77.865	4.008	4.008	0.000	0.000	0.000	0.000
71	B	75	LEU	0	0.050	0.023	77.938	-0.058	-0.058	0.000	0.000	0.000	0.000
72	B	76	ARG	1	0.964	0.959	67.833	4.620	4.620	0.000	0.000	0.000	0.000
73	B	77	GLU	-1	-0.862	-0.918	73.362	-4.426	-4.426	0.000	0.000	0.000	0.000
74	B	78	GLU	-1	-0.794	-0.882	75.506	-3.972	-3.972	0.000	0.000	0.000	0.000
75	B	79	ALA	0	-0.050	-0.031	74.678	0.011	0.011	0.000	0.000	0.000	0.000
76	B	80	ARG	1	0.831	0.907	71.842	4.327	4.327	0.000	0.000	0.000	0.000
77	B	81	ARG	1	0.937	0.973	72.359	4.063	4.063	0.000	0.000	0.000	0.000
78	B	82	LYS	1	0.935	0.979	67.086	4.750	4.750	0.000	0.000	0.000	0.000
79	B	83	LYS	1	0.875	0.944	70.866	4.323	4.323	0.000	0.000	0.000	0.000
80	B	84	TYR	0	-0.015	-0.033	65.964	-0.041	-0.041	0.000	0.000	0.000	0.000
81	B	85	GLY	0	0.082	0.070	68.454	0.080	0.080	0.000	0.000	0.000	0.000
82	B	86	ILE	0	-0.037	-0.019	66.912	-0.078	-0.078	0.000	0.000	0.000	0.000
83	B	87	VAL	0	0.000	-0.006	62.696	0.028	0.028	0.000	0.000	0.000	0.000
84	B	88	LEU	0	-0.047	-0.015	62.738	-0.058	-0.058	0.000	0.000	0.000	0.000
85	B	89	LYS	1	0.807	0.897	57.995	5.395	5.395	0.000	0.000	0.000	0.000
86	B	90	GLU	-1	-0.848	-0.930	56.081	-5.521	-5.521	0.000	0.000	0.000	0.000
87	B	91	PHE	0	0.002	-0.004	55.507	-0.112	-0.112	0.000	0.000	0.000	0.000
88	B	92	ARG	1	1.003	1.003	46.990	6.546	6.546	0.000	0.000	0.000	0.000
89	B	93	PRO	0	0.008	-0.002	51.461	-0.055	-0.055	0.000	0.000	0.000	0.000
90	B	94	GLU	-1	-0.886	-0.970	46.459	-6.799	-6.799	0.000	0.000	0.000	0.000
91	B	95	ASP	-1	-0.864	-0.926	46.410	-7.101	-7.101	0.000	0.000	0.000	0.000
92	B	96	GLN	0	-0.012	0.021	48.456	0.165	0.165	0.000	0.000	0.000	0.000
93	B	97	PRO	0	-0.002	0.012	47.531	-0.151	-0.151	0.000	0.000	0.000	0.000
94	B	98	TRP	0	-0.001	-0.006	44.252	0.149	0.149	0.000	0.000	0.000	0.000
95	B	99	LEU	0	-0.006	-0.002	47.686	0.009	0.009	0.000	0.000	0.000	0.000
96	B	100	LEU	0	-0.017	0.005	43.694	0.010	0.010	0.000	0.000	0.000	0.000
97	B	101	ARG	1	0.822	0.873	47.788	5.983	5.983	0.000	0.000	0.000	0.000
98	B	102	VAL	0	0.042	0.027	45.657	0.009	0.009	0.000	0.000	0.000	0.000
99	B	103	ASN	0	-0.009	-0.031	48.444	0.093	0.093	0.000	0.000	0.000	0.000
100	B	104	GLY	0	0.059	0.039	51.318	0.114	0.114	0.000	0.000	0.000	0.000
101	B	105	LYS	1	0.930	0.948	54.397	5.352	5.352	0.000	0.000	0.000	0.000
102	B	106	SER	0	0.064	0.041	56.337	-0.006	-0.006	0.000	0.000	0.000	0.000
103	B	107	GLY	0	0.039	0.045	51.990	-0.039	-0.039	0.000	0.000	0.000	0.000
104	B	108	ARG	1	0.863	0.924	44.059	7.044	7.044	0.000	0.000	0.000	0.000
105	B	109	LYS	1	0.858	0.915	49.600	5.869	5.869	0.000	0.000	0.000	0.000
106	B	110	PHE	0	0.007	-0.004	44.335	-0.018	-0.018	0.000	0.000	0.000	0.000
107	B	111	LYS	1	0.927	0.974	47.579	6.173	6.173	0.000	0.000	0.000	0.000
108	B	112	GLY	0	0.005	-0.004	44.023	-0.141	-0.141	0.000	0.000	0.000	0.000
109	B	113	ILE	0	0.011	-0.009	43.735	0.117	0.117	0.000	0.000	0.000	0.000
110	B	114	LYS	1	0.842	0.918	41.401	7.002	7.002	0.000	0.000	0.000	0.000
111	B	115	LYS	1	0.912	0.961	33.892	9.130	9.130	0.000	0.000	0.000	0.000
112	B	116	GLY	0	0.025	0.007	38.928	-0.111	-0.111	0.000	0.000	0.000	0.000
113	B	117	GLY	0	-0.009	0.007	37.037	0.064	0.064	0.000	0.000	0.000	0.000
114	B	118	VAL	0	-0.076	-0.055	35.932	-0.264	-0.264	0.000	0.000	0.000	0.000
115	B	119	THR	0	0.007	-0.007	33.824	0.031	0.031	0.000	0.000	0.000	0.000
116	B	120	GLU	-1	-0.773	-0.859	30.760	-10.004	-10.004	0.000	0.000	0.000	0.000
117	B	121	ASN	0	-0.052	-0.024	29.290	0.237	0.237	0.000	0.000	0.000	0.000
118	B	122	THR	0	-0.066	-0.026	26.319	-0.425	-0.425	0.000	0.000	0.000	0.000
119	B	123	SER	0	0.012	-0.011	28.418	0.425	0.425	0.000	0.000	0.000	0.000
120	B	124	TYR	0	0.016	0.008	27.533	-0.243	-0.243	0.000	0.000	0.000	0.000
121	B	125	TYR	0	0.020	0.003	26.835	0.394	0.394	0.000	0.000	0.000	0.000
122	B	126	ILE	0	-0.044	-0.021	27.322	-0.275	-0.275	0.000	0.000	0.000	0.000
123	B	127	PHE	0	0.026	0.012	22.677	0.164	0.164	0.000	0.000	0.000	0.000
124	B	128	THR	0	-0.059	-0.034	26.415	0.130	0.130	0.000	0.000	0.000	0.000
125	B	129	GLN	0	0.029	0.018	24.505	-0.484	-0.484	0.000	0.000	0.000	0.000
126	B	130	CYS	0	-0.046	-0.009	27.290	0.549	0.549	0.000	0.000	0.000	0.000
127	B	131	PRO	0	0.007	-0.020	29.085	-0.247	-0.247	0.000	0.000	0.000	0.000
128	B	132	ASP	-1	-0.771	-0.860	28.601	-11.130	-11.130	0.000	0.000	0.000	0.000
129	B	133	GLY	0	0.005	0.014	25.487	-0.336	-0.336	0.000	0.000	0.000	0.000
130	B	134	ALA	0	-0.018	0.009	24.171	-0.645	-0.645	0.000	0.000	0.000	0.000
131	B	135	PHE	0	-0.003	-0.018	22.119	0.422	0.422	0.000	0.000	0.000	0.000
132	B	136	GLU	-1	-0.825	-0.903	25.517	-10.045	-10.045	0.000	0.000	0.000	0.000
133	B	137	ALA	0	-0.006	0.007	25.981	0.054	0.054	0.000	0.000	0.000	0.000
134	B	138	PHE	0	0.016	-0.005	28.098	0.323	0.323	0.000	0.000	0.000	0.000
135	B	139	PRO	0	0.007	0.017	30.976	-0.161	-0.161	0.000	0.000	0.000	0.000
136	B	140	VAL	0	-0.050	-0.034	31.410	0.286	0.286	0.000	0.000	0.000	0.000
137	B	141	HIS	0	-0.024	0.001	33.942	-0.013	-0.013	0.000	0.000	0.000	0.000
138	B	142	ASN	0	-0.008	-0.025	37.622	0.224	0.224	0.000	0.000	0.000	0.000
139	B	143	TRP	0	0.049	0.022	30.767	-0.157	-0.157	0.000	0.000	0.000	0.000
140	B	144	TYR	0	-0.018	-0.009	37.499	0.238	0.238	0.000	0.000	0.000	0.000
141	B	145	ASN	0	0.002	0.004	37.689	-0.339	-0.339	0.000	0.000	0.000	0.000
142	B	146	PHE	0	0.025	0.011	40.162	0.259	0.259	0.000	0.000	0.000	0.000
143	B	147	THR	0	0.010	0.012	41.883	-0.063	-0.063	0.000	0.000	0.000	0.000
144	B	148	PRO	0	-0.019	-0.010	44.473	0.126	0.126	0.000	0.000	0.000	0.000
145	B	149	LEU	0	0.013	-0.009	47.620	0.022	0.022	0.000	0.000	0.000	0.000
146	B	150	ALA	0	0.011	0.002	50.813	0.054	0.054	0.000	0.000	0.000	0.000
147	B	151	ARG	1	0.896	0.956	46.193	6.834	6.834	0.000	0.000	0.000	0.000
148	B	152	HIS	0	-0.075	-0.042	47.071	0.012	0.012	0.000	0.000	0.000	0.000
149	B	153	ARG	0	0.075	0.058	51.926	0.191	0.191	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:5:GLY)