FMO DATABASE

FMODB ID: 1VZYZ

Calculation Name: 1VQO-D-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: D

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	145
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1208927.606379
FMO2-HF: Nuclear repulsion	1152538.363515
FMO2-HF: Total energy	-56389.242864
FMO2-MP2: Total energy	-56553.926605

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(D:10:PHE)

Summations of interaction energy for fragment #1(D:10:PHE)

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.
-78.325	-73.566	0.17	-1.661	-3.268	-0.004

Interaction energy analysis for fragmet #1(D:10:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.842 / q_NPA : 0.904

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	D	12	GLU	-1	-0.803	-0.892	2.835	-52.845	-49.460	0.143	-1.357	-2.171	-0.004
4	D	13	MET	0	-0.047	-0.025	3.456	11.221	11.995	0.016	-0.200	-0.589	0.000
5	D	14	ARG	1	0.763	0.850	3.369	41.403	42.003	0.011	-0.104	-0.508	0.000
6	D	15	GLU	-1	-0.851	-0.909	6.356	-37.100	-37.100	0.000	0.000	0.000	0.000
7	D	16	PRO	0	-0.032	-0.020	8.693	-0.001	-0.001	0.000	0.000	0.000	0.000
8	D	17	ARG	1	0.962	0.999	12.194	21.042	21.042	0.000	0.000	0.000	0.000
9	D	18	ILE	0	0.120	0.063	14.745	0.302	0.302	0.000	0.000	0.000	0.000
10	D	19	GLU	-1	-0.937	-0.947	18.110	-14.854	-14.854	0.000	0.000	0.000	0.000
11	D	20	LYS	1	0.827	0.892	19.271	13.726	13.726	0.000	0.000	0.000	0.000
12	D	21	VAL	0	0.079	0.062	23.009	-0.302	-0.302	0.000	0.000	0.000	0.000
13	D	22	VAL	0	-0.112	-0.062	25.751	0.277	0.277	0.000	0.000	0.000	0.000
14	D	23	VAL	0	0.081	0.057	28.831	0.008	0.008	0.000	0.000	0.000	0.000
15	D	24	HIS	0	-0.120	-0.095	32.102	0.260	0.260	0.000	0.000	0.000	0.000
16	D	25	MET	0	0.033	0.038	35.279	0.087	0.087	0.000	0.000	0.000	0.000
17	D	26	GLY	0	0.040	0.015	38.954	0.036	0.036	0.000	0.000	0.000	0.000
18	D	27	ILE	0	-0.048	-0.016	41.346	0.095	0.095	0.000	0.000	0.000	0.000
19	D	28	GLY	0	0.047	0.021	44.591	-0.083	-0.083	0.000	0.000	0.000	0.000
20	D	29	HIS	0	0.012	-0.006	42.449	0.058	0.058	0.000	0.000	0.000	0.000
21	D	30	GLY	0	0.024	0.017	47.454	0.070	0.070	0.000	0.000	0.000	0.000
22	D	31	GLY	0	-0.049	-0.022	48.747	0.132	0.132	0.000	0.000	0.000	0.000
23	D	32	ARG	1	0.819	0.887	48.767	6.454	6.454	0.000	0.000	0.000	0.000
24	D	33	ASP	-1	-0.883	-0.940	47.326	-6.710	-6.710	0.000	0.000	0.000	0.000
25	D	34	LEU	0	-0.044	-0.027	48.297	0.040	0.040	0.000	0.000	0.000	0.000
26	D	35	ALA	0	0.001	0.022	45.168	-0.142	-0.142	0.000	0.000	0.000	0.000
27	D	36	ASN	0	0.016	-0.009	45.204	0.079	0.079	0.000	0.000	0.000	0.000
28	D	37	ALA	0	0.024	0.010	42.709	-0.045	-0.045	0.000	0.000	0.000	0.000
29	D	38	GLU	-1	-0.850	-0.946	40.459	-7.735	-7.735	0.000	0.000	0.000	0.000
30	D	39	ASP	-1	-0.890	-0.942	40.301	-7.400	-7.400	0.000	0.000	0.000	0.000
31	D	40	ILE	0	0.046	0.025	40.170	-0.127	-0.127	0.000	0.000	0.000	0.000
32	D	41	LEU	0	-0.017	-0.003	35.463	-0.236	-0.236	0.000	0.000	0.000	0.000
33	D	42	GLY	0	0.000	0.013	36.170	-0.285	-0.285	0.000	0.000	0.000	0.000
34	D	43	GLU	-1	-0.994	-1.000	37.007	-7.752	-7.752	0.000	0.000	0.000	0.000
35	D	44	ILE	0	-0.048	-0.014	34.686	-0.154	-0.154	0.000	0.000	0.000	0.000
36	D	45	THR	0	-0.048	-0.048	31.865	-0.355	-0.355	0.000	0.000	0.000	0.000
37	D	46	GLY	0	0.059	0.043	31.956	-0.296	-0.296	0.000	0.000	0.000	0.000
38	D	47	GLN	0	-0.074	-0.040	30.013	-0.183	-0.183	0.000	0.000	0.000	0.000
39	D	48	MET	0	-0.022	-0.020	34.286	0.167	0.167	0.000	0.000	0.000	0.000
40	D	49	PRO	0	0.013	0.030	34.984	-0.286	-0.286	0.000	0.000	0.000	0.000
41	D	50	VAL	0	-0.070	-0.044	34.382	0.122	0.122	0.000	0.000	0.000	0.000
42	D	51	ARG	1	0.887	0.922	37.426	7.280	7.280	0.000	0.000	0.000	0.000
43	D	52	THR	0	-0.048	-0.017	37.685	-0.245	-0.245	0.000	0.000	0.000	0.000
44	D	53	LYS	1	0.934	0.963	39.552	7.734	7.734	0.000	0.000	0.000	0.000
45	D	54	ALA	0	0.085	0.069	40.780	-0.221	-0.221	0.000	0.000	0.000	0.000
46	D	55	LYS	1	0.926	0.933	38.665	7.989	7.989	0.000	0.000	0.000	0.000
47	D	56	ARG	1	0.916	0.959	41.736	7.317	7.317	0.000	0.000	0.000	0.000
48	D	57	THR	0	0.003	0.023	46.842	-0.005	-0.005	0.000	0.000	0.000	0.000
49	D	58	VAL	0	0.006	0.006	46.348	0.000	0.000	0.000	0.000	0.000	0.000
50	D	59	GLY	0	-0.012	-0.014	49.652	0.100	0.100	0.000	0.000	0.000	0.000
51	D	60	GLU	-1	-0.946	-0.972	47.687	-6.595	-6.595	0.000	0.000	0.000	0.000
52	D	61	PHE	0	-0.066	-0.052	51.766	-0.028	-0.028	0.000	0.000	0.000	0.000
53	D	62	ASP	-1	-0.794	-0.910	47.869	-6.703	-6.703	0.000	0.000	0.000	0.000
54	D	63	ILE	0	0.010	-0.009	50.575	-0.053	-0.053	0.000	0.000	0.000	0.000
55	D	64	ARG	0	-0.122	-0.040	49.918	0.163	0.163	0.000	0.000	0.000	0.000
56	D	65	GLU	-1	-0.903	-0.943	45.639	-7.003	-7.003	0.000	0.000	0.000	0.000
57	D	66	GLY	0	-0.027	-0.044	45.412	-0.174	-0.174	0.000	0.000	0.000	0.000
58	D	67	ASP	-1	-0.855	-0.915	45.468	-6.536	-6.536	0.000	0.000	0.000	0.000
59	D	68	PRO	0	-0.069	-0.022	43.996	-0.187	-0.187	0.000	0.000	0.000	0.000
60	D	69	ILE	0	0.047	0.057	43.448	0.082	0.082	0.000	0.000	0.000	0.000
61	D	70	GLY	0	0.047	0.022	40.487	0.001	0.001	0.000	0.000	0.000	0.000
62	D	71	ALA	0	-0.067	-0.017	39.105	0.060	0.060	0.000	0.000	0.000	0.000
63	D	72	LYS	1	0.962	0.979	32.044	9.504	9.504	0.000	0.000	0.000	0.000
64	D	73	VAL	0	0.050	0.025	31.402	0.127	0.127	0.000	0.000	0.000	0.000
65	D	74	THR	0	-0.124	-0.062	27.802	-0.181	-0.181	0.000	0.000	0.000	0.000
66	D	75	LEU	0	0.055	0.048	26.886	0.028	0.028	0.000	0.000	0.000	0.000
67	D	76	ARG	1	0.812	0.871	22.037	13.108	13.108	0.000	0.000	0.000	0.000
68	D	77	ASP	-1	-0.885	-0.946	19.477	-15.072	-15.072	0.000	0.000	0.000	0.000
69	D	78	GLU	-1	-0.859	-0.924	21.439	-12.937	-12.937	0.000	0.000	0.000	0.000
70	D	79	MET	0	0.020	0.019	23.644	0.223	0.223	0.000	0.000	0.000	0.000
71	D	80	ALA	0	-0.079	-0.044	22.839	0.347	0.347	0.000	0.000	0.000	0.000
72	D	81	GLU	-1	-0.935	-0.969	18.955	-16.410	-16.410	0.000	0.000	0.000	0.000
73	D	82	GLU	-1	-0.917	-0.960	23.509	-11.206	-11.206	0.000	0.000	0.000	0.000
74	D	83	PHE	0	-0.008	-0.009	26.869	0.368	0.368	0.000	0.000	0.000	0.000
75	D	84	LEU	0	0.011	-0.011	23.111	0.202	0.202	0.000	0.000	0.000	0.000
76	D	85	GLN	0	-0.023	-0.011	25.092	0.042	0.042	0.000	0.000	0.000	0.000
77	D	86	THR	0	-0.059	-0.033	27.192	0.339	0.339	0.000	0.000	0.000	0.000
78	D	87	ALA	0	-0.012	-0.001	29.333	0.343	0.343	0.000	0.000	0.000	0.000
79	D	88	LEU	0	0.001	-0.001	23.734	0.181	0.181	0.000	0.000	0.000	0.000
80	D	89	PRO	0	-0.022	-0.017	27.976	0.193	0.193	0.000	0.000	0.000	0.000
81	D	90	LEU	0	-0.088	-0.029	30.393	0.395	0.395	0.000	0.000	0.000	0.000
82	D	91	ALA	0	-0.018	-0.003	29.273	0.283	0.283	0.000	0.000	0.000	0.000
83	D	92	GLU	-1	-0.948	-0.964	29.655	-9.182	-9.182	0.000	0.000	0.000	0.000
84	D	93	LEU	0	-0.013	0.000	24.077	0.062	0.062	0.000	0.000	0.000	0.000
85	D	94	ALA	0	0.107	0.061	26.088	-0.125	-0.125	0.000	0.000	0.000	0.000
86	D	95	THR	0	-0.005	-0.024	21.624	-0.176	-0.176	0.000	0.000	0.000	0.000
87	D	96	SER	0	-0.070	-0.039	23.993	-0.261	-0.261	0.000	0.000	0.000	0.000
88	D	97	GLN	0	-0.051	-0.022	26.431	-0.077	-0.077	0.000	0.000	0.000	0.000
89	D	98	PHE	0	0.006	-0.004	19.590	-0.410	-0.410	0.000	0.000	0.000	0.000
90	D	99	ASP	-1	-0.867	-0.910	22.109	-12.652	-12.652	0.000	0.000	0.000	0.000
91	D	100	ASP	-1	-0.893	-0.957	21.033	-13.023	-13.023	0.000	0.000	0.000	0.000
92	D	101	THR	0	-0.212	-0.131	18.193	-0.876	-0.876	0.000	0.000	0.000	0.000
93	D	102	GLY	0	-0.038	-0.025	17.106	-0.969	-0.969	0.000	0.000	0.000	0.000
94	D	103	ASN	0	0.012	-0.001	18.182	-0.986	-0.986	0.000	0.000	0.000	0.000
95	D	104	PHE	0	0.079	0.038	21.055	-0.041	-0.041	0.000	0.000	0.000	0.000
96	D	105	SER	0	-0.065	-0.048	23.939	0.011	0.011	0.000	0.000	0.000	0.000
97	D	106	PHE	0	0.056	0.027	26.677	-0.009	-0.009	0.000	0.000	0.000	0.000
98	D	107	GLY	-1	-0.895	-0.928	30.439	-9.009	-9.009	0.000	0.000	0.000	0.000
99	D	128	LEU	0	-0.032	-0.020	34.753	0.129	0.129	0.000	0.000	0.000	0.000
100	D	129	ASP	-1	-0.848	-0.905	32.649	-9.204	-9.204	0.000	0.000	0.000	0.000
101	D	130	VAL	0	0.005	-0.013	28.277	-0.078	-0.078	0.000	0.000	0.000	0.000
102	D	131	THR	0	0.000	0.016	26.094	-0.210	-0.210	0.000	0.000	0.000	0.000
103	D	132	VAL	0	0.009	0.010	21.656	-0.110	-0.110	0.000	0.000	0.000	0.000
104	D	133	ASN	0	-0.086	-0.060	21.023	-0.063	-0.063	0.000	0.000	0.000	0.000
105	D	134	LEU	0	0.059	0.040	16.767	-0.510	-0.510	0.000	0.000	0.000	0.000
106	D	135	VAL	0	-0.070	-0.044	14.527	-0.075	-0.075	0.000	0.000	0.000	0.000
107	D	136	ARG	1	0.789	0.874	8.368	26.037	26.037	0.000	0.000	0.000	0.000
108	D	137	PRO	0	0.041	0.020	7.973	2.408	2.408	0.000	0.000	0.000	0.000
109	D	138	GLY	0	-0.015	-0.012	10.179	1.888	1.888	0.000	0.000	0.000	0.000
110	D	139	TYR	0	0.046	0.020	11.617	1.733	1.733	0.000	0.000	0.000	0.000
111	D	140	ARG	1	1.018	1.000	14.966	16.508	16.508	0.000	0.000	0.000	0.000
112	D	141	VAL	0	-0.056	-0.029	13.899	1.111	1.111	0.000	0.000	0.000	0.000
113	D	142	ALA	0	-0.002	-0.002	16.827	0.863	0.863	0.000	0.000	0.000	0.000
114	D	143	LYS	1	0.908	0.965	19.359	14.389	14.389	0.000	0.000	0.000	0.000
115	D	144	ARG	1	0.837	0.928	16.674	16.300	16.300	0.000	0.000	0.000	0.000
116	D	145	ASP	-1	-0.817	-0.911	22.368	-11.472	-11.472	0.000	0.000	0.000	0.000
117	D	146	LYS	1	0.937	0.968	23.306	11.956	11.956	0.000	0.000	0.000	0.000
118	D	147	ALA	0	0.053	0.016	21.859	-0.646	-0.646	0.000	0.000	0.000	0.000
119	D	148	SER	0	0.021	0.042	20.269	-0.764	-0.764	0.000	0.000	0.000	0.000
120	D	149	ARG	1	0.864	0.909	17.728	14.411	14.411	0.000	0.000	0.000	0.000
121	D	150	SER	0	0.049	0.032	18.655	-0.643	-0.643	0.000	0.000	0.000	0.000
122	D	151	ILE	0	0.013	0.012	13.444	-0.226	-0.226	0.000	0.000	0.000	0.000
123	D	152	PRO	0	0.035	0.009	13.382	0.672	0.672	0.000	0.000	0.000	0.000
124	D	153	THR	0	0.045	0.009	14.246	-1.206	-1.206	0.000	0.000	0.000	0.000
125	D	154	LYS	1	0.984	1.005	10.378	18.166	18.166	0.000	0.000	0.000	0.000
126	D	155	HIS	0	0.001	0.000	6.820	-1.492	-1.492	0.000	0.000	0.000	0.000
127	D	156	ARG	1	0.868	0.948	11.083	15.838	15.838	0.000	0.000	0.000	0.000
128	D	157	LEU	0	0.024	0.040	12.396	-1.835	-1.835	0.000	0.000	0.000	0.000
129	D	158	ASN	0	0.026	0.008	12.304	-0.333	-0.333	0.000	0.000	0.000	0.000
130	D	159	PRO	0	0.071	0.029	15.131	-0.611	-0.611	0.000	0.000	0.000	0.000
131	D	160	ALA	0	0.034	0.029	14.350	0.066	0.066	0.000	0.000	0.000	0.000
132	D	161	ASP	-1	-0.847	-0.921	10.885	-23.650	-23.650	0.000	0.000	0.000	0.000
133	D	162	ALA	0	-0.045	-0.016	12.824	-0.675	-0.675	0.000	0.000	0.000	0.000
134	D	163	VAL	0	0.051	0.034	15.963	-0.020	-0.020	0.000	0.000	0.000	0.000
135	D	164	ALA	0	0.014	0.012	13.193	0.043	0.043	0.000	0.000	0.000	0.000
136	D	165	PHE	0	-0.056	-0.045	13.508	-0.259	-0.259	0.000	0.000	0.000	0.000
137	D	166	ILE	0	-0.024	-0.010	14.867	-0.107	-0.107	0.000	0.000	0.000	0.000
138	D	167	GLU	-1	-0.757	-0.861	18.240	-13.924	-13.924	0.000	0.000	0.000	0.000
139	D	168	SER	0	-0.170	-0.086	15.186	-0.109	-0.109	0.000	0.000	0.000	0.000
140	D	169	THR	0	-0.102	-0.062	17.202	-0.552	-0.552	0.000	0.000	0.000	0.000
141	D	170	TYR	0	-0.048	-0.031	19.854	0.671	0.671	0.000	0.000	0.000	0.000
142	D	171	ASP	-1	-0.859	-0.935	22.462	-12.941	-12.941	0.000	0.000	0.000	0.000
143	D	172	VAL	0	-0.062	-0.033	22.908	-0.109	-0.109	0.000	0.000	0.000	0.000
144	D	173	GLU	-1	-0.977	-0.989	20.799	-13.340	-13.340	0.000	0.000	0.000	0.000
145	D	174	VAL	-1	-0.957	-0.962	23.079	-10.168	-10.168	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:10:PHE)