FMO DATABASE

FMODB ID: 4GVJN

Calculation Name: 1F08-A-Xray549

Preferred Name:

Target Type:

Ligand Name: bromide ion

Ligand 3-letter code: BR

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1F08

Chain ID: A

ChEMBL ID:

UniProt ID: P03116

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	148
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1475992.901474
FMO2-HF: Nuclear repulsion	1416176.042985
FMO2-HF: Total energy	-59816.858489
FMO2-MP2: Total energy	-59988.184718

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:156:GLY)

Summations of interaction energy for fragment #1(A:156: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.
67.736	68.261	15.819	-9.024	-7.319	-0.101

Interaction energy analysis for fragmet #1(A:156:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.846 / q_NPA : 0.911

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	158	ARG	1	0.966	0.991	3.792	33.369	34.068	-0.007	-0.231	-0.460	-0.001
30	A	185	ASP	-1	-0.726	-0.844	4.988	-44.584	-44.535	-0.001	-0.003	-0.045	0.000
92	A	247	ARG	1	0.784	0.883	2.492	61.946	63.246	0.390	-0.666	-1.024	-0.005
103	A	258	GLU	-1	-0.768	-0.912	1.846	-116.729	-119.462	15.405	-7.468	-5.204	-0.089
104	A	259	GLU	-1	-0.846	-0.902	3.057	-72.254	-71.044	0.032	-0.656	-0.586	-0.006
4	A	159	ALA	0	0.028	-0.021	6.492	1.746	1.746	0.000	0.000	0.000	0.000
5	A	160	THR	0	0.030	0.029	9.375	0.975	0.975	0.000	0.000	0.000	0.000
6	A	161	VAL	0	0.067	0.019	12.079	0.243	0.243	0.000	0.000	0.000	0.000
7	A	162	PHE	0	0.062	0.032	13.880	0.498	0.498	0.000	0.000	0.000	0.000
8	A	163	LYS	1	0.804	0.922	7.633	39.432	39.432	0.000	0.000	0.000	0.000
9	A	164	LEU	0	-0.020	-0.010	14.084	0.686	0.686	0.000	0.000	0.000	0.000
10	A	165	GLY	0	0.032	0.019	16.510	0.986	0.986	0.000	0.000	0.000	0.000
11	A	166	LEU	0	0.021	0.027	16.183	0.690	0.690	0.000	0.000	0.000	0.000
12	A	167	PHE	0	0.029	0.006	16.962	0.545	0.545	0.000	0.000	0.000	0.000
13	A	168	LYS	1	0.953	0.975	18.896	13.765	13.765	0.000	0.000	0.000	0.000
14	A	169	SER	0	-0.067	-0.031	21.634	0.775	0.775	0.000	0.000	0.000	0.000
15	A	170	LEU	0	0.022	0.035	19.918	0.491	0.491	0.000	0.000	0.000	0.000
16	A	171	PHE	0	-0.027	-0.037	19.559	0.598	0.598	0.000	0.000	0.000	0.000
17	A	172	LEU	0	-0.029	0.001	23.840	0.390	0.390	0.000	0.000	0.000	0.000
18	A	173	CYS	0	-0.023	0.000	22.680	0.422	0.422	0.000	0.000	0.000	0.000
19	A	174	SER	0	0.008	-0.001	20.259	-0.970	-0.970	0.000	0.000	0.000	0.000
20	A	175	PHE	0	0.037	0.012	13.569	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	176	HIS	0	0.002	-0.004	15.636	-0.495	-0.495	0.000	0.000	0.000	0.000
22	A	177	ASP	-1	-0.849	-0.917	19.185	-13.214	-13.214	0.000	0.000	0.000	0.000
23	A	178	ILE	0	-0.015	-0.004	19.614	0.567	0.567	0.000	0.000	0.000	0.000
24	A	179	THR	0	-0.066	-0.045	16.061	-0.415	-0.415	0.000	0.000	0.000	0.000
25	A	180	ARG	1	0.916	0.958	17.661	15.927	15.927	0.000	0.000	0.000	0.000
26	A	181	LEU	0	0.008	-0.003	14.409	-1.130	-1.130	0.000	0.000	0.000	0.000
27	A	182	PHE	0	0.031	0.015	12.834	0.928	0.928	0.000	0.000	0.000	0.000
28	A	183	LYS	1	0.972	0.979	11.499	16.227	16.227	0.000	0.000	0.000	0.000
29	A	184	ASN	0	0.030	0.025	10.839	-2.516	-2.516	0.000	0.000	0.000	0.000
31	A	186	LYS	1	0.896	0.918	8.547	26.169	26.169	0.000	0.000	0.000	0.000
32	A	187	THR	0	-0.029	-0.002	11.553	1.089	1.089	0.000	0.000	0.000	0.000
33	A	188	THR	0	0.013	-0.002	13.395	-1.088	-1.088	0.000	0.000	0.000	0.000
34	A	189	ASN	0	-0.024	-0.030	15.718	1.455	1.455	0.000	0.000	0.000	0.000
35	A	190	GLN	0	0.018	0.012	17.186	-0.620	-0.620	0.000	0.000	0.000	0.000
36	A	191	GLN	0	-0.014	0.011	19.237	-0.301	-0.301	0.000	0.000	0.000	0.000
37	A	192	TRP	0	-0.035	-0.023	11.513	-1.376	-1.376	0.000	0.000	0.000	0.000
38	A	193	VAL	0	0.004	0.015	15.882	0.804	0.804	0.000	0.000	0.000	0.000
39	A	194	LEU	0	-0.005	-0.009	10.863	-1.886	-1.886	0.000	0.000	0.000	0.000
40	A	195	ALA	0	-0.014	-0.002	12.730	1.857	1.857	0.000	0.000	0.000	0.000
41	A	196	VAL	0	0.027	0.001	11.491	-2.880	-2.880	0.000	0.000	0.000	0.000
42	A	197	PHE	0	-0.033	-0.027	11.787	1.791	1.791	0.000	0.000	0.000	0.000
43	A	198	GLY	0	0.018	0.007	13.070	-1.455	-1.455	0.000	0.000	0.000	0.000
44	A	199	LEU	0	-0.022	0.005	14.467	-0.021	-0.021	0.000	0.000	0.000	0.000
45	A	200	ALA	0	0.064	0.024	16.125	1.200	1.200	0.000	0.000	0.000	0.000
46	A	201	GLU	-1	-0.833	-0.927	18.971	-14.214	-14.214	0.000	0.000	0.000	0.000
47	A	202	VAL	0	0.056	0.031	21.077	-0.186	-0.186	0.000	0.000	0.000	0.000
48	A	203	PHE	0	0.027	0.008	16.706	0.004	0.004	0.000	0.000	0.000	0.000
49	A	204	PHE	0	-0.017	-0.008	18.371	-0.629	-0.629	0.000	0.000	0.000	0.000
50	A	205	GLU	-1	-0.858	-0.926	19.461	-12.348	-12.348	0.000	0.000	0.000	0.000
51	A	206	ALA	0	0.017	0.009	20.297	0.184	0.184	0.000	0.000	0.000	0.000
52	A	207	SER	0	-0.038	-0.034	17.310	-0.260	-0.260	0.000	0.000	0.000	0.000
53	A	208	PHE	0	0.056	0.015	19.150	-0.077	-0.077	0.000	0.000	0.000	0.000
54	A	209	GLU	-1	-0.808	-0.895	22.223	-11.586	-11.586	0.000	0.000	0.000	0.000
55	A	210	LEU	0	-0.049	-0.029	18.925	0.223	0.223	0.000	0.000	0.000	0.000
56	A	211	LEU	0	-0.016	-0.017	16.553	-0.250	-0.250	0.000	0.000	0.000	0.000
57	A	212	LYS	1	0.884	0.934	20.615	11.808	11.808	0.000	0.000	0.000	0.000
58	A	213	LYS	1	0.935	0.983	22.671	13.678	13.678	0.000	0.000	0.000	0.000
59	A	214	GLN	0	-0.067	-0.028	18.157	-0.317	-0.317	0.000	0.000	0.000	0.000
60	A	215	CYS	0	-0.086	-0.034	20.821	-0.756	-0.756	0.000	0.000	0.000	0.000
61	A	216	SER	0	0.029	0.027	23.361	0.552	0.552	0.000	0.000	0.000	0.000
62	A	217	PHE	0	0.002	-0.020	24.159	0.422	0.422	0.000	0.000	0.000	0.000
63	A	218	LEU	0	-0.021	-0.009	20.180	-0.805	-0.805	0.000	0.000	0.000	0.000
64	A	219	GLN	0	-0.026	-0.010	22.487	0.448	0.448	0.000	0.000	0.000	0.000
65	A	220	MET	0	-0.018	0.001	19.562	-0.845	-0.845	0.000	0.000	0.000	0.000
66	A	221	GLN	0	0.017	0.005	21.345	1.011	1.011	0.000	0.000	0.000	0.000
67	A	222	LYS	1	0.838	0.917	19.228	14.650	14.650	0.000	0.000	0.000	0.000
68	A	223	ARG	1	0.893	0.953	21.339	13.379	13.379	0.000	0.000	0.000	0.000
69	A	224	SER	0	0.006	-0.017	21.461	-0.882	-0.882	0.000	0.000	0.000	0.000
70	A	225	HIS	0	0.022	0.018	22.105	0.510	0.510	0.000	0.000	0.000	0.000
71	A	226	GLU	-1	-0.844	-0.929	23.694	-12.163	-12.163	0.000	0.000	0.000	0.000
72	A	227	GLY	0	-0.012	0.008	22.404	-0.156	-0.156	0.000	0.000	0.000	0.000
73	A	228	GLY	0	-0.040	-0.024	19.098	-1.055	-1.055	0.000	0.000	0.000	0.000
74	A	229	THR	0	0.011	-0.004	18.486	0.266	0.266	0.000	0.000	0.000	0.000
75	A	230	CYS	0	-0.050	-0.027	15.564	-1.322	-1.322	0.000	0.000	0.000	0.000
76	A	231	ALA	0	0.023	0.034	16.512	1.246	1.246	0.000	0.000	0.000	0.000
77	A	232	VAL	0	-0.028	-0.029	16.228	-1.449	-1.449	0.000	0.000	0.000	0.000
78	A	233	TYR	0	0.011	-0.018	16.022	0.681	0.681	0.000	0.000	0.000	0.000
79	A	234	LEU	0	-0.028	-0.011	17.945	-0.664	-0.664	0.000	0.000	0.000	0.000
80	A	235	ILE	0	0.021	0.011	15.469	0.680	0.680	0.000	0.000	0.000	0.000
81	A	236	CYS	0	-0.034	-0.009	19.339	-0.545	-0.545	0.000	0.000	0.000	0.000
82	A	237	PHE	0	0.068	0.021	15.193	0.459	0.459	0.000	0.000	0.000	0.000
83	A	238	ASN	0	0.034	0.008	20.749	0.257	0.257	0.000	0.000	0.000	0.000
84	A	239	THR	0	0.004	0.012	20.288	0.398	0.398	0.000	0.000	0.000	0.000
85	A	240	ALA	0	-0.014	-0.015	18.674	-0.702	-0.702	0.000	0.000	0.000	0.000
86	A	241	LYS	1	0.950	0.987	14.012	17.858	17.858	0.000	0.000	0.000	0.000
87	A	242	SER	0	0.071	0.051	11.296	0.092	0.092	0.000	0.000	0.000	0.000
88	A	243	ARG	1	0.781	0.871	6.624	30.860	30.860	0.000	0.000	0.000	0.000
89	A	244	GLU	-1	-0.865	-0.922	6.567	-33.544	-33.544	0.000	0.000	0.000	0.000
90	A	245	THR	0	0.004	-0.002	7.632	-1.083	-1.083	0.000	0.000	0.000	0.000
91	A	246	VAL	0	0.012	-0.003	10.470	0.126	0.126	0.000	0.000	0.000	0.000
93	A	248	ASN	0	0.018	0.012	7.017	2.051	2.051	0.000	0.000	0.000	0.000
94	A	249	LEU	0	0.010	0.009	7.955	1.598	1.598	0.000	0.000	0.000	0.000
95	A	250	MET	0	-0.009	-0.014	10.017	2.053	2.053	0.000	0.000	0.000	0.000
96	A	251	ALA	0	0.005	0.004	6.614	1.075	1.075	0.000	0.000	0.000	0.000
97	A	252	ASN	0	0.006	0.007	8.755	2.022	2.022	0.000	0.000	0.000	0.000
98	A	253	MET	0	-0.060	-0.020	11.564	1.837	1.837	0.000	0.000	0.000	0.000
99	A	254	LEU	0	-0.028	-0.028	11.828	1.466	1.466	0.000	0.000	0.000	0.000
100	A	255	ASN	0	-0.019	0.014	13.057	-0.087	-0.087	0.000	0.000	0.000	0.000
101	A	256	VAL	0	-0.011	0.004	8.914	0.215	0.215	0.000	0.000	0.000	0.000
102	A	257	ARG	1	0.976	0.979	6.307	33.180	33.180	0.000	0.000	0.000	0.000
105	A	260	CYS	0	-0.021	0.014	5.634	4.947	4.947	0.000	0.000	0.000	0.000
106	A	261	LEU	0	0.021	0.027	6.109	4.120	4.120	0.000	0.000	0.000	0.000
107	A	262	MET	0	-0.052	-0.016	8.117	-2.425	-2.425	0.000	0.000	0.000	0.000
108	A	263	LEU	0	0.033	0.024	7.917	2.025	2.025	0.000	0.000	0.000	0.000
109	A	264	GLN	0	0.039	0.019	10.564	-1.058	-1.058	0.000	0.000	0.000	0.000
110	A	265	PRO	0	0.041	0.049	13.356	0.673	0.673	0.000	0.000	0.000	0.000
111	A	266	PRO	0	0.051	0.024	16.598	0.044	0.044	0.000	0.000	0.000	0.000
112	A	267	LYS	1	0.850	0.932	19.787	12.866	12.866	0.000	0.000	0.000	0.000
113	A	268	ILE	0	0.003	-0.004	22.288	0.428	0.428	0.000	0.000	0.000	0.000
114	A	269	ARG	1	0.968	0.991	24.969	10.388	10.388	0.000	0.000	0.000	0.000
115	A	270	GLY	0	0.011	0.000	26.983	-0.345	-0.345	0.000	0.000	0.000	0.000
116	A	271	LEU	0	0.080	0.048	28.807	-0.351	-0.351	0.000	0.000	0.000	0.000
117	A	272	SER	0	0.048	0.010	28.587	0.008	0.008	0.000	0.000	0.000	0.000
118	A	273	ALA	0	-0.007	0.010	24.662	-0.237	-0.237	0.000	0.000	0.000	0.000
119	A	274	ALA	0	-0.014	-0.001	26.189	-0.300	-0.300	0.000	0.000	0.000	0.000
120	A	275	LEU	0	0.062	0.014	28.490	-0.041	-0.041	0.000	0.000	0.000	0.000
121	A	276	PHE	0	-0.016	0.012	22.441	0.107	0.107	0.000	0.000	0.000	0.000
122	A	277	TRP	0	0.047	0.018	19.863	-0.136	-0.136	0.000	0.000	0.000	0.000
123	A	278	PHE	0	0.070	0.046	26.753	0.026	0.026	0.000	0.000	0.000	0.000
124	A	279	LYS	1	1.001	1.005	30.014	10.378	10.378	0.000	0.000	0.000	0.000
125	A	280	SER	0	-0.023	-0.017	26.205	0.048	0.048	0.000	0.000	0.000	0.000
126	A	281	SER	0	-0.067	-0.034	28.233	0.063	0.063	0.000	0.000	0.000	0.000
127	A	282	LEU	0	0.018	0.013	30.041	0.224	0.224	0.000	0.000	0.000	0.000
128	A	283	SER	0	-0.025	0.007	29.260	0.368	0.368	0.000	0.000	0.000	0.000
129	A	284	PRO	0	0.023	0.004	31.143	-0.181	-0.181	0.000	0.000	0.000	0.000
130	A	285	ALA	0	0.014	0.010	28.608	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	286	THR	0	-0.110	-0.056	25.555	-0.580	-0.580	0.000	0.000	0.000	0.000
132	A	287	LEU	0	0.035	0.031	23.651	0.377	0.377	0.000	0.000	0.000	0.000
133	A	288	LYS	1	0.882	0.912	25.517	9.780	9.780	0.000	0.000	0.000	0.000
134	A	289	HIS	0	0.029	0.003	25.495	0.514	0.514	0.000	0.000	0.000	0.000
135	A	290	GLY	0	0.031	0.027	27.208	-0.365	-0.365	0.000	0.000	0.000	0.000
136	A	291	ALA	0	0.003	0.003	29.257	0.216	0.216	0.000	0.000	0.000	0.000
137	A	292	LEU	0	-0.004	-0.005	28.692	-0.424	-0.424	0.000	0.000	0.000	0.000
138	A	293	PRO	0	-0.001	-0.005	25.478	0.255	0.255	0.000	0.000	0.000	0.000
139	A	294	GLU	-1	-0.717	-0.823	28.470	-9.231	-9.231	0.000	0.000	0.000	0.000
140	A	295	TRP	0	-0.027	-0.019	23.334	0.290	0.290	0.000	0.000	0.000	0.000
141	A	296	ILE	0	-0.012	0.003	25.653	0.090	0.090	0.000	0.000	0.000	0.000
142	A	297	ARG	1	0.864	0.910	29.678	9.136	9.136	0.000	0.000	0.000	0.000
143	A	298	ALA	0	-0.005	0.004	33.101	0.262	0.262	0.000	0.000	0.000	0.000
144	A	299	GLN	0	-0.087	-0.067	28.787	0.204	0.204	0.000	0.000	0.000	0.000
145	A	300	THR	0	-0.060	-0.049	32.323	0.012	0.012	0.000	0.000	0.000	0.000
146	A	301	THR	0	-0.010	-0.016	35.062	0.122	0.122	0.000	0.000	0.000	0.000
147	A	302	LEU	0	-0.047	-0.015	38.416	-0.053	-0.053	0.000	0.000	0.000	0.000
148	A	303	ASN	-1	-0.904	-0.938	41.781	-7.503	-7.503	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:156:GLY)