FMO DATABASE

FMODB ID: 4G7YN

Calculation Name: 1VQO-J-Xray549

Preferred Name:

Target Type:

Ligand 3-letter code: PPU | 1MA | PSU | OMG | UR3 | OMU | CD | MG | SR | CL | K

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1VQO

Chain ID: J

ChEMBL ID:

UniProt ID: P60617

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	142
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1275630.602388
FMO2-HF: Nuclear repulsion	1219984.98881
FMO2-HF: Total energy	-55645.613578
FMO2-MP2: Total energy	-55808.844772

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(J:4:ALA)

Summations of interaction energy for fragment #1(J:4:ALA)

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.
-101.335	-100.081	-0.014	-0.596	-0.643	-0.002

Interaction energy analysis for fragmet #1(J:4:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.793 / q_NPA : 0.877

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	J	6	PHE	0	-0.073	-0.047	3.862	-3.473	-2.359	-0.012	-0.570	-0.533	-0.002
99	J	102	ARG	1	0.801	0.913	4.224	48.376	48.482	-0.001	-0.021	-0.082	0.000
101	J	104	TYR	0	0.019	0.013	4.483	-7.992	-7.958	-0.001	-0.005	-0.028	0.000
4	J	7	ASP	-1	-0.881	-0.921	6.169	-25.395	-25.395	0.000	0.000	0.000	0.000
5	J	8	ALA	0	-0.029	-0.017	9.767	0.862	0.862	0.000	0.000	0.000	0.000
6	J	9	ASP	-1	-0.780	-0.875	11.502	-19.713	-19.713	0.000	0.000	0.000	0.000
7	J	10	VAL	0	0.012	0.014	14.474	1.003	1.003	0.000	0.000	0.000	0.000
8	J	11	ILE	0	0.033	0.014	11.617	-1.914	-1.914	0.000	0.000	0.000	0.000
9	J	12	VAL	0	-0.004	0.002	14.032	1.487	1.487	0.000	0.000	0.000	0.000
10	J	13	ASP	-1	-0.822	-0.909	15.045	-18.576	-18.576	0.000	0.000	0.000	0.000
11	J	14	ALA	0	0.011	-0.020	16.718	0.993	0.993	0.000	0.000	0.000	0.000
12	J	15	ARG	1	0.959	0.975	18.491	14.699	14.699	0.000	0.000	0.000	0.000
13	J	16	ASP	-1	-0.885	-0.919	20.329	-12.167	-12.167	0.000	0.000	0.000	0.000
14	J	17	CYS	0	-0.009	0.011	21.375	0.651	0.651	0.000	0.000	0.000	0.000
15	J	18	ILE	0	-0.029	-0.021	22.869	-0.259	-0.259	0.000	0.000	0.000	0.000
16	J	19	MET	0	0.031	0.013	19.777	0.139	0.139	0.000	0.000	0.000	0.000
17	J	20	GLY	0	-0.037	-0.027	21.924	-0.364	-0.364	0.000	0.000	0.000	0.000
18	J	21	ARG	1	0.924	0.965	24.391	10.753	10.753	0.000	0.000	0.000	0.000
19	J	22	VAL	0	0.078	0.047	18.593	0.014	0.014	0.000	0.000	0.000	0.000
20	J	23	ALA	0	-0.019	-0.017	19.470	-0.353	-0.353	0.000	0.000	0.000	0.000
21	J	24	SER	0	-0.017	-0.013	20.530	-0.259	-0.259	0.000	0.000	0.000	0.000
22	J	25	GLN	0	0.016	-0.001	22.278	-0.284	-0.284	0.000	0.000	0.000	0.000
23	J	26	VAL	0	0.031	0.018	16.006	-0.210	-0.210	0.000	0.000	0.000	0.000
24	J	27	ALA	0	-0.059	-0.038	18.801	-0.484	-0.484	0.000	0.000	0.000	0.000
25	J	28	GLU	-1	-0.945	-0.973	20.577	-12.101	-12.101	0.000	0.000	0.000	0.000
26	J	29	GLN	0	0.086	0.034	19.326	-0.575	-0.575	0.000	0.000	0.000	0.000
27	J	30	ALA	0	0.013	0.024	17.189	-0.226	-0.226	0.000	0.000	0.000	0.000
28	J	31	LEU	0	-0.185	-0.110	18.621	0.112	0.112	0.000	0.000	0.000	0.000
29	J	32	ASP	-1	-0.939	-0.961	21.884	-12.348	-12.348	0.000	0.000	0.000	0.000
30	J	33	GLY	0	-0.101	-0.045	19.215	0.248	0.248	0.000	0.000	0.000	0.000
31	J	34	GLU	-1	-0.900	-0.935	17.554	-16.828	-16.828	0.000	0.000	0.000	0.000
32	J	35	THR	0	-0.102	-0.056	11.137	-0.788	-0.788	0.000	0.000	0.000	0.000
33	J	36	VAL	0	-0.014	-0.004	13.383	-0.342	-0.342	0.000	0.000	0.000	0.000
34	J	37	ALA	0	0.003	-0.007	9.555	-1.933	-1.933	0.000	0.000	0.000	0.000
35	J	38	VAL	0	-0.049	-0.020	11.056	2.132	2.132	0.000	0.000	0.000	0.000
36	J	39	VAL	0	0.043	0.008	10.771	-2.351	-2.351	0.000	0.000	0.000	0.000
37	J	40	ASN	0	-0.075	-0.043	12.872	1.202	1.202	0.000	0.000	0.000	0.000
38	J	41	ALA	0	0.027	0.019	13.658	1.440	1.440	0.000	0.000	0.000	0.000
39	J	42	GLU	-1	-0.854	-0.949	15.015	-18.820	-18.820	0.000	0.000	0.000	0.000
40	J	43	ARG	1	0.924	0.947	17.339	16.800	16.800	0.000	0.000	0.000	0.000
41	J	44	ALA	0	0.049	0.058	18.597	0.649	0.649	0.000	0.000	0.000	0.000
42	J	45	VAL	0	-0.009	-0.006	20.414	0.340	0.340	0.000	0.000	0.000	0.000
43	J	46	ILE	0	-0.033	-0.008	24.043	-0.038	-0.038	0.000	0.000	0.000	0.000
44	J	47	THR	0	0.035	0.013	26.569	0.141	0.141	0.000	0.000	0.000	0.000
45	J	48	GLY	0	-0.040	-0.035	30.303	0.030	0.030	0.000	0.000	0.000	0.000
46	J	49	ARG	1	0.827	0.904	33.198	8.539	8.539	0.000	0.000	0.000	0.000
47	J	50	GLU	-1	-0.816	-0.912	30.050	-10.545	-10.545	0.000	0.000	0.000	0.000
48	J	51	GLU	-1	-0.812	-0.909	31.800	-9.100	-9.100	0.000	0.000	0.000	0.000
49	J	52	GLN	0	-0.018	-0.004	33.352	-0.017	-0.017	0.000	0.000	0.000	0.000
50	J	53	ILE	0	-0.050	-0.016	28.008	-0.106	-0.106	0.000	0.000	0.000	0.000
51	J	54	VAL	0	0.031	0.010	28.806	-0.356	-0.356	0.000	0.000	0.000	0.000
52	J	55	GLU	-1	-0.876	-0.930	30.020	-8.935	-8.935	0.000	0.000	0.000	0.000
53	J	56	LYS	1	0.880	0.942	29.630	10.341	10.341	0.000	0.000	0.000	0.000
54	J	57	TYR	0	-0.055	-0.048	23.303	-0.149	-0.149	0.000	0.000	0.000	0.000
55	J	58	GLU	-1	-0.854	-0.932	27.030	-10.580	-10.580	0.000	0.000	0.000	0.000
56	J	59	LYS	1	0.974	0.992	29.155	9.191	9.191	0.000	0.000	0.000	0.000
57	J	60	ARG	1	0.838	0.916	25.512	12.138	12.138	0.000	0.000	0.000	0.000
58	J	61	VAL	0	-0.044	-0.027	24.275	-0.419	-0.419	0.000	0.000	0.000	0.000
59	J	62	ASP	-1	-0.891	-0.937	26.812	-10.144	-10.144	0.000	0.000	0.000	0.000
60	J	63	ILE	0	-0.121	-0.046	29.350	0.360	0.360	0.000	0.000	0.000	0.000
61	J	64	GLY	0	0.024	-0.004	28.533	-0.491	-0.491	0.000	0.000	0.000	0.000
62	J	65	ASN	0	-0.025	-0.019	29.940	0.182	0.182	0.000	0.000	0.000	0.000
63	J	66	ASP	-1	-0.844	-0.923	29.840	-9.949	-9.949	0.000	0.000	0.000	0.000
64	J	67	ASN	0	-0.092	-0.028	28.399	-0.051	-0.051	0.000	0.000	0.000	0.000
65	J	68	GLY	0	-0.001	0.011	26.156	-0.464	-0.464	0.000	0.000	0.000	0.000
66	J	69	TYR	0	-0.060	-0.043	25.724	-0.001	-0.001	0.000	0.000	0.000	0.000
67	J	70	PHE	0	0.045	0.026	16.571	-0.046	-0.046	0.000	0.000	0.000	0.000
68	J	71	TYR	0	0.050	0.026	21.625	-0.449	-0.449	0.000	0.000	0.000	0.000
69	J	72	PRO	0	-0.045	-0.011	17.299	-0.039	-0.039	0.000	0.000	0.000	0.000
70	J	73	LYS	1	0.967	0.980	18.628	13.721	13.721	0.000	0.000	0.000	0.000
71	J	74	ARG	1	0.892	0.939	10.737	25.160	25.160	0.000	0.000	0.000	0.000
72	J	75	PRO	0	0.046	0.040	15.910	-0.385	-0.385	0.000	0.000	0.000	0.000
73	J	76	ASP	-1	-0.781	-0.883	10.875	-28.010	-28.010	0.000	0.000	0.000	0.000
74	J	77	GLY	0	0.033	0.017	13.559	-0.136	-0.136	0.000	0.000	0.000	0.000
75	J	78	ILE	0	-0.022	-0.010	15.154	0.703	0.703	0.000	0.000	0.000	0.000
76	J	79	PHE	0	0.057	0.034	15.428	0.761	0.761	0.000	0.000	0.000	0.000
77	J	80	LYS	1	0.907	0.976	11.054	26.170	26.170	0.000	0.000	0.000	0.000
78	J	81	ARG	1	0.784	0.879	15.322	16.274	16.274	0.000	0.000	0.000	0.000
79	J	82	THR	0	-0.037	-0.041	18.524	1.060	1.060	0.000	0.000	0.000	0.000
80	J	83	ILE	0	0.069	0.036	15.633	0.712	0.712	0.000	0.000	0.000	0.000
81	J	84	ARG	1	0.881	0.948	17.923	16.070	16.070	0.000	0.000	0.000	0.000
82	J	85	GLY	0	-0.088	-0.040	19.415	0.590	0.590	0.000	0.000	0.000	0.000
83	J	86	MET	0	-0.047	-0.005	21.942	0.675	0.675	0.000	0.000	0.000	0.000
84	J	87	LEU	0	0.101	0.073	18.115	0.104	0.104	0.000	0.000	0.000	0.000
85	J	88	PRO	0	-0.027	0.006	22.130	0.134	0.134	0.000	0.000	0.000	0.000
86	J	89	HIS	0	-0.006	-0.036	19.413	0.205	0.205	0.000	0.000	0.000	0.000
87	J	90	LYS	1	0.922	0.960	20.659	12.073	12.073	0.000	0.000	0.000	0.000
88	J	91	LYS	1	0.922	0.964	23.448	11.210	11.210	0.000	0.000	0.000	0.000
89	J	92	GLN	0	0.038	0.019	21.909	0.043	0.043	0.000	0.000	0.000	0.000
90	J	93	ARG	1	1.056	1.034	20.592	12.168	12.168	0.000	0.000	0.000	0.000
91	J	94	GLY	0	0.024	0.020	20.459	-0.409	-0.409	0.000	0.000	0.000	0.000
92	J	95	ARG	1	0.774	0.861	15.296	17.988	17.988	0.000	0.000	0.000	0.000
93	J	96	GLU	-1	-0.883	-0.954	16.280	-16.508	-16.508	0.000	0.000	0.000	0.000
94	J	97	ALA	0	0.068	0.058	15.536	-1.296	-1.296	0.000	0.000	0.000	0.000
95	J	98	PHE	0	-0.042	-0.035	14.873	-1.149	-1.149	0.000	0.000	0.000	0.000
96	J	99	GLU	-1	-0.896	-0.939	11.916	-22.865	-22.865	0.000	0.000	0.000	0.000
97	J	100	SER	0	0.015	0.012	10.770	-2.880	-2.880	0.000	0.000	0.000	0.000
98	J	101	VAL	0	0.039	0.031	12.214	0.021	0.021	0.000	0.000	0.000	0.000
100	J	103	VAL	0	-0.016	-0.004	9.278	2.191	2.191	0.000	0.000	0.000	0.000
102	J	105	LEU	0	-0.061	-0.028	9.538	3.032	3.032	0.000	0.000	0.000	0.000
103	J	106	GLY	0	0.014	0.009	10.833	-1.593	-1.593	0.000	0.000	0.000	0.000
104	J	107	ASN	0	0.039	-0.013	11.090	-2.587	-2.587	0.000	0.000	0.000	0.000
105	J	108	PRO	0	-0.087	-0.031	6.039	0.446	0.446	0.000	0.000	0.000	0.000
106	J	109	TYR	0	-0.018	-0.025	7.635	-4.524	-4.524	0.000	0.000	0.000	0.000
107	J	110	ASP	-1	-0.936	-0.970	10.092	-23.422	-23.422	0.000	0.000	0.000	0.000
108	J	111	GLU	-1	-0.966	-0.968	13.176	-18.760	-18.760	0.000	0.000	0.000	0.000
109	J	112	ASP	-1	-0.963	-0.978	14.104	-17.998	-17.998	0.000	0.000	0.000	0.000
110	J	113	GLY	0	0.003	0.002	16.011	-0.114	-0.114	0.000	0.000	0.000	0.000
111	J	114	GLU	-1	-0.928	-0.973	16.477	-14.300	-14.300	0.000	0.000	0.000	0.000
112	J	115	VAL	0	-0.028	-0.020	19.267	-0.373	-0.373	0.000	0.000	0.000	0.000
113	J	116	LEU	0	0.036	0.023	19.758	0.538	0.538	0.000	0.000	0.000	0.000
114	J	117	ASP	-1	-0.822	-0.905	22.945	-10.764	-10.764	0.000	0.000	0.000	0.000
115	J	118	GLY	0	-0.051	-0.020	26.741	-0.044	-0.044	0.000	0.000	0.000	0.000
116	J	119	THR	0	-0.115	-0.082	23.261	-0.011	-0.011	0.000	0.000	0.000	0.000
117	J	120	SER	0	0.034	0.019	25.575	-0.108	-0.108	0.000	0.000	0.000	0.000
118	J	121	LEU	0	-0.053	-0.018	26.474	0.484	0.484	0.000	0.000	0.000	0.000
119	J	122	ASP	-1	-0.783	-0.871	28.597	-9.585	-9.585	0.000	0.000	0.000	0.000
120	J	123	ARG	1	0.871	0.907	25.300	11.984	11.984	0.000	0.000	0.000	0.000
121	J	124	LEU	0	-0.047	-0.016	31.540	0.206	0.206	0.000	0.000	0.000	0.000
122	J	125	SER	0	-0.038	-0.035	34.901	0.358	0.358	0.000	0.000	0.000	0.000
123	J	126	ASN	0	-0.110	-0.061	32.557	0.240	0.240	0.000	0.000	0.000	0.000
124	J	127	ILE	0	0.058	0.023	33.502	-0.139	-0.139	0.000	0.000	0.000	0.000
125	J	128	LYS	1	0.891	0.951	33.698	8.262	8.262	0.000	0.000	0.000	0.000
126	J	129	PHE	0	-0.008	-0.009	27.184	-0.004	-0.004	0.000	0.000	0.000	0.000
127	J	130	VAL	0	0.046	0.044	26.521	0.155	0.155	0.000	0.000	0.000	0.000
128	J	131	THR	0	-0.021	-0.001	22.077	-0.375	-0.375	0.000	0.000	0.000	0.000
129	J	132	LEU	0	-0.025	-0.025	18.034	0.097	0.097	0.000	0.000	0.000	0.000
130	J	133	GLY	0	0.023	-0.001	20.043	-0.158	-0.158	0.000	0.000	0.000	0.000
131	J	134	GLU	-1	-0.810	-0.894	20.775	-11.776	-11.776	0.000	0.000	0.000	0.000
132	J	135	ILE	0	0.021	0.015	23.489	0.307	0.307	0.000	0.000	0.000	0.000
133	J	136	SER	0	-0.043	-0.041	19.887	-0.006	-0.006	0.000	0.000	0.000	0.000
134	J	137	GLU	-1	-0.858	-0.918	21.907	-13.474	-13.474	0.000	0.000	0.000	0.000
135	J	138	THR	0	-0.005	-0.002	23.671	0.413	0.413	0.000	0.000	0.000	0.000
136	J	139	LEU	0	-0.053	-0.020	22.678	0.209	0.209	0.000	0.000	0.000	0.000
137	J	140	GLY	0	0.002	0.001	24.657	-0.047	-0.047	0.000	0.000	0.000	0.000
138	J	141	ALA	0	-0.095	-0.049	18.930	-0.399	-0.399	0.000	0.000	0.000	0.000
139	J	142	ASN	0	-0.030	-0.023	18.134	0.409	0.409	0.000	0.000	0.000	0.000
140	J	143	LYS	1	0.872	0.925	17.663	13.203	13.203	0.000	0.000	0.000	0.000
141	J	144	THR	0	-0.070	-0.043	13.207	0.026	0.026	0.000	0.000	0.000	0.000
142	J	145	TRP	-1	-0.881	-0.929	14.399	-18.726	-18.726	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(J:4:ALA)