FMO DATABASE

FMODB ID: 4G7QN

Calculation Name: 1VJF-A-Xray549

Preferred Name:

Target Type:

Ligand Name: chloride ion

Ligand 3-letter code: CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1VJF

Chain ID: A

ChEMBL ID:

UniProt ID: Q9ABV9

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	167
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1646130.707521
FMO2-HF: Nuclear repulsion	1582343.578525
FMO2-HF: Total energy	-63787.128997
FMO2-MP2: Total energy	-63973.225106

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.
-126.833	-118.9	7.109	-5.757	-9.286	-0.059

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 : 0.821 / q_NPA : 0.912

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	THR	0	0.005	-0.023	2.808	-0.438	2.114	0.453	-1.323	-1.683	-0.008
4	A	4	ARG	1	0.890	0.904	5.149	22.254	22.341	-0.001	-0.005	-0.081	0.000
90	A	90	LEU	0	0.006	-0.005	3.165	-3.120	-2.832	1.368	-0.300	-1.357	-0.001
91	A	91	GLU	-1	-0.974	-0.990	4.413	-37.448	-37.090	0.006	-0.068	-0.296	0.000
94	A	94	GLY	0	-0.017	0.006	2.537	-3.598	-2.987	0.958	-0.684	-0.885	0.000
95	A	95	VAL	0	-0.039	-0.018	2.437	-5.670	-4.204	1.541	-0.835	-2.172	-0.023
96	A	96	THR	0	0.041	0.014	3.641	1.206	1.476	0.002	-0.031	-0.240	0.000
107	A	107	ASN	0	-0.050	-0.037	2.309	-25.725	-23.695	2.785	-2.499	-2.316	-0.027
108	A	108	ASP	-1	-0.757	-0.852	4.944	-28.136	-28.082	-0.001	-0.002	-0.051	0.000
132	A	132	LEU	0	-0.052	-0.035	4.295	-1.392	-1.257	-0.001	-0.009	-0.125	0.000
133	A	133	LYS	1	0.858	0.915	5.186	21.336	21.418	-0.001	-0.001	-0.080	0.000
5	A	5	ALA	0	0.017	0.013	8.305	2.275	2.275	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.808	-0.881	6.625	-42.351	-42.351	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.024	-0.002	8.486	1.603	1.603	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.013	-0.015	9.994	2.264	2.264	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.071	0.043	12.424	1.477	1.477	0.000	0.000	0.000	0.000
10	A	10	PHE	0	-0.020	-0.017	11.167	1.170	1.170	0.000	0.000	0.000	0.000
11	A	11	PHE	0	-0.025	-0.030	13.190	1.194	1.194	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.816	-0.878	15.685	-16.666	-16.666	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.026	-0.011	15.941	1.049	1.049	0.000	0.000	0.000	0.000
14	A	14	HIS	1	0.822	0.918	14.966	19.766	19.766	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.059	0.045	19.015	0.584	0.584	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.058	-0.016	17.366	0.643	0.643	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.888	-0.948	18.952	-14.216	-14.216	0.000	0.000	0.000	0.000
18	A	18	HIS	1	0.823	0.888	16.902	17.238	17.238	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.872	0.938	19.019	13.321	13.321	0.000	0.000	0.000	0.000
20	A	20	THR	0	0.021	0.005	14.387	-0.333	-0.333	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.002	0.014	17.050	0.818	0.818	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.804	-0.872	14.650	-17.971	-17.971	0.000	0.000	0.000	0.000
23	A	23	HIS	0	-0.013	-0.001	15.136	0.693	0.693	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.047	0.014	15.698	-0.794	-0.794	0.000	0.000	0.000	0.000
25	A	25	PRO	0	-0.011	0.007	12.683	0.223	0.223	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.005	0.003	15.165	0.610	0.610	0.000	0.000	0.000	0.000
27	A	27	PHE	0	-0.011	-0.006	15.309	-0.067	-0.067	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.737	0.839	20.292	10.538	10.538	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.023	0.010	23.170	-0.337	-0.337	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.810	-0.895	25.536	-9.710	-9.710	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.715	-0.836	22.468	-10.610	-10.610	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.003	-0.007	21.869	-0.371	-0.371	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.055	-0.028	22.870	-0.152	-0.152	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.900	-0.952	25.034	-10.200	-10.200	0.000	0.000	0.000	0.000
35	A	35	ILE	0	-0.021	-0.019	18.866	-0.067	-0.067	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.865	0.931	21.805	11.824	11.824	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.028	0.001	24.528	0.156	0.156	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.021	-0.010	23.929	0.141	0.141	0.000	0.000	0.000	0.000
39	A	39	MET	0	-0.079	-0.019	18.803	-0.090	-0.090	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.061	0.033	23.509	-0.075	-0.075	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.042	0.034	23.946	-0.458	-0.458	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.021	0.006	23.371	0.140	0.140	0.000	0.000	0.000	0.000
43	A	43	HIS	0	-0.034	-0.035	20.365	-0.856	-0.856	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.033	-0.038	16.812	0.153	0.153	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.792	0.897	16.974	11.952	11.952	0.000	0.000	0.000	0.000
46	A	46	ASN	0	0.010	0.007	13.456	0.206	0.206	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.012	0.007	14.497	-0.533	-0.533	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.045	0.028	11.976	0.048	0.048	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.029	-0.016	14.640	0.764	0.764	0.000	0.000	0.000	0.000
50	A	50	LYS	1	1.004	0.997	16.679	14.710	14.710	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.739	-0.863	18.796	-12.835	-12.835	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.057	-0.041	22.352	-0.259	-0.259	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.859	0.925	24.150	11.603	11.603	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.025	0.001	20.572	-0.102	-0.102	0.000	0.000	0.000	0.000
55	A	55	GLN	0	-0.064	-0.026	17.520	-0.430	-0.430	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.034	-0.016	12.801	0.380	0.380	0.000	0.000	0.000	0.000
57	A	57	TRP	0	0.010	-0.008	16.559	0.236	0.236	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.010	-0.007	12.094	-0.670	-0.670	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.008	0.016	15.882	0.448	0.448	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.016	-0.010	15.922	-0.604	-0.604	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.006	-0.019	18.246	0.616	0.616	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.037	0.027	20.321	-0.506	-0.506	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.007	-0.005	21.740	0.019	0.019	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.873	-0.938	22.650	-10.421	-10.421	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.069	-0.039	24.613	0.425	0.425	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.014	-0.001	25.415	-0.289	-0.289	0.000	0.000	0.000	0.000
67	A	67	ILE	0	0.036	0.021	22.156	0.061	0.061	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.761	-0.892	26.217	-9.674	-9.674	0.000	0.000	0.000	0.000
69	A	69	LEU	0	0.030	0.002	22.463	0.029	0.029	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.886	0.957	26.524	8.662	8.662	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.874	0.922	29.934	9.226	9.226	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.063	0.037	24.257	0.079	0.079	0.000	0.000	0.000	0.000
73	A	73	HIS	0	-0.003	0.000	27.086	-0.341	-0.341	0.000	0.000	0.000	0.000
74	A	74	HIS	0	-0.054	-0.034	28.008	-0.072	-0.072	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.006	0.023	28.917	0.120	0.120	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.023	0.003	23.119	-0.043	-0.043	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.019	0.021	26.245	-0.308	-0.308	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.020	-0.004	24.046	-0.086	-0.086	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.060	-0.032	25.065	0.560	0.560	0.000	0.000	0.000	0.000
80	A	80	ARG	1	0.885	0.929	26.178	10.803	10.803	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.056	0.031	21.979	-0.350	-0.350	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.027	-0.014	21.958	0.698	0.698	0.000	0.000	0.000	0.000
83	A	83	PHE	0	0.046	0.018	17.635	-0.373	-0.373	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.018	0.001	15.275	0.289	0.289	0.000	0.000	0.000	0.000
85	A	85	PRO	0	-0.028	-0.014	14.387	0.026	0.026	0.000	0.000	0.000	0.000
86	A	86	GLN	0	0.060	0.010	9.593	-1.811	-1.811	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.849	-0.933	9.407	-22.026	-22.026	0.000	0.000	0.000	0.000
88	A	88	MET	0	0.007	0.008	8.772	-1.914	-1.914	0.000	0.000	0.000	0.000
89	A	89	MET	0	-0.031	0.022	8.249	-1.409	-1.409	0.000	0.000	0.000	0.000
92	A	92	THR	0	-0.033	-0.042	5.500	-4.350	-4.350	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.014	-0.007	6.695	0.108	0.108	0.000	0.000	0.000	0.000
97	A	97	PRO	0	0.050	0.000	6.063	0.715	0.715	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.008	0.004	9.905	0.137	0.137	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.018	0.011	7.088	0.956	0.956	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.000	0.003	8.277	-1.730	-1.730	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.034	-0.029	8.401	1.670	1.670	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.080	0.046	10.907	-1.377	-1.377	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.011	-0.026	10.090	-0.673	-0.673	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.049	0.019	6.958	-2.479	-2.479	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.016	0.005	7.212	-4.048	-4.048	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.035	-0.004	5.907	0.087	0.087	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.085	-0.057	6.310	1.432	1.432	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.898	-0.950	9.052	-24.558	-24.558	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.823	0.934	11.396	27.100	27.100	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.953	0.967	12.212	22.962	22.962	0.000	0.000	0.000	0.000
113	A	113	VAL	0	-0.074	-0.046	11.153	1.446	1.446	0.000	0.000	0.000	0.000
114	A	114	ARG	1	0.949	0.986	14.059	14.176	14.176	0.000	0.000	0.000	0.000
115	A	115	PHE	0	0.025	-0.002	15.760	0.087	0.087	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.004	-0.005	17.679	0.771	0.771	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.025	-0.009	19.688	-0.642	-0.642	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.744	-0.862	21.866	-11.074	-11.074	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.958	0.982	24.379	9.209	9.209	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.025	0.015	26.989	0.089	0.089	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.048	-0.012	19.414	-0.055	-0.055	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.011	-0.008	23.976	-0.296	-0.296	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.914	-0.962	25.474	-10.188	-10.188	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.047	-0.027	24.775	0.347	0.347	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.821	-0.911	25.295	-12.215	-12.215	0.000	0.000	0.000	0.000
126	A	126	PRO	0	-0.041	-0.004	22.757	0.385	0.385	0.000	0.000	0.000	0.000
127	A	127	VAL	0	-0.036	-0.026	19.635	0.238	0.238	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.018	-0.020	17.992	-0.787	-0.787	0.000	0.000	0.000	0.000
129	A	129	PHE	0	0.033	0.016	13.340	0.078	0.078	0.000	0.000	0.000	0.000
130	A	130	HIS	0	0.021	0.013	10.051	0.330	0.330	0.000	0.000	0.000	0.000
131	A	131	PRO	0	0.000	0.011	9.801	-1.456	-1.456	0.000	0.000	0.000	0.000
134	A	134	ASN	0	0.012	-0.005	7.477	0.830	0.830	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.850	-0.911	10.283	-20.508	-20.508	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.007	0.004	12.040	0.606	0.606	0.000	0.000	0.000	0.000
137	A	137	THR	0	-0.006	-0.009	12.891	-0.756	-0.756	0.000	0.000	0.000	0.000
138	A	138	THR	0	-0.045	-0.052	13.946	0.087	0.087	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.031	0.031	15.704	-0.150	-0.150	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.006	-0.008	17.088	-0.382	-0.382	0.000	0.000	0.000	0.000
141	A	141	SER	0	0.055	0.028	19.850	0.262	0.262	0.000	0.000	0.000	0.000
142	A	142	GLN	0	0.003	0.000	21.999	-0.953	-0.953	0.000	0.000	0.000	0.000
143	A	143	ALA	0	-0.006	-0.011	23.217	-0.312	-0.312	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.016	0.007	21.200	-0.287	-0.287	0.000	0.000	0.000	0.000
145	A	145	LEU	0	0.021	0.006	17.090	-0.909	-0.909	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.877	0.923	18.712	11.361	11.361	0.000	0.000	0.000	0.000
147	A	147	ARG	1	0.871	0.935	20.307	13.332	13.332	0.000	0.000	0.000	0.000
148	A	148	PHE	0	-0.007	-0.010	11.013	-0.405	-0.405	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.010	-0.002	15.294	-0.985	-0.985	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.047	0.028	16.841	-0.426	-0.426	0.000	0.000	0.000	0.000
151	A	151	ALA	0	-0.039	-0.015	16.296	-0.097	-0.097	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.061	-0.022	10.746	-1.246	-1.246	0.000	0.000	0.000	0.000
153	A	153	GLY	0	-0.014	-0.002	14.299	-0.757	-0.757	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.063	-0.033	14.091	0.213	0.213	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.905	-0.950	17.309	-12.360	-12.360	0.000	0.000	0.000	0.000
156	A	156	PRO	0	-0.075	-0.037	20.319	-0.366	-0.366	0.000	0.000	0.000	0.000
157	A	157	MET	0	0.008	0.013	21.218	0.655	0.655	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.009	0.005	23.526	-0.344	-0.344	0.000	0.000	0.000	0.000
159	A	159	VAL	0	0.012	0.004	25.509	0.324	0.324	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.798	-0.888	27.377	-9.522	-9.522	0.000	0.000	0.000	0.000
161	A	161	PHE	0	0.000	-0.028	23.776	0.115	0.115	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.042	-0.008	29.306	0.124	0.124	0.000	0.000	0.000	0.000
163	A	163	ALA	0	-0.020	-0.013	32.697	0.240	0.240	0.000	0.000	0.000	0.000
164	A	164	MET	0	-0.138	-0.058	29.503	-0.018	-0.018	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.878	-0.941	31.734	-8.823	-8.823	0.000	0.000	0.000	0.000
166	A	166	VAL	0	-0.054	-0.031	28.137	-0.383	-0.383	0.000	0.000	0.000	0.000
167	A	167	VAL	-1	-0.939	-0.964	29.377	-10.117	-10.117	0.000	0.000	0.000	0.000

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