FMO DATABASE

FMODB ID: Y7L12

Calculation Name: 1VQO-F-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: F

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	119
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-916039.695751
FMO2-HF: Nuclear repulsion	871864.406869
FMO2-HF: Total energy	-44175.288882
FMO2-MP2: Total energy	-44305.664438

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(F:1:PRO)

Summations of interaction energy for fragment #1(F:1:PRO)

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.
-570.535	-563.444	25.02	-15.074	-17.032	-0.183

Interaction energy analysis for fragmet #1(F:1:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.741 / q_NPA : 0.855

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

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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	F	3	TYR	0	-0.076	-0.050	2.723	-4.586	1.207	1.125	-2.990	-3.927	-0.026
4	F	4	VAL	0	0.009	0.023	2.116	-3.242	-1.769	3.189	-1.898	-2.763	-0.021
5	F	5	ASP	-1	-0.927	-0.958	4.119	-34.065	-33.992	-0.001	-0.011	-0.062	0.000
52	F	52	GLU	-1	-0.876	-0.932	3.636	-56.041	-55.537	0.007	-0.143	-0.367	-0.001
53	F	53	ASP	-1	-0.825	-0.899	2.205	-56.109	-54.530	2.693	-1.803	-2.468	-0.030
54	F	54	VAL	0	-0.043	-0.016	4.050	7.485	7.566	-0.001	-0.014	-0.066	0.000
55	F	55	GLN	0	-0.030	-0.012	4.620	-5.944	-5.799	-0.001	-0.011	-0.132	0.000
57	F	57	GLU	-1	-0.694	-0.845	1.744	-117.035	-119.592	18.009	-8.204	-7.247	-0.105
6	F	6	PHE	0	-0.037	-0.014	7.071	3.388	3.388	0.000	0.000	0.000	0.000
7	F	7	ASP	-1	-0.918	-0.959	7.384	-31.409	-31.409	0.000	0.000	0.000	0.000
8	F	8	VAL	0	0.025	0.012	8.869	2.445	2.445	0.000	0.000	0.000	0.000
9	F	9	PRO	0	-0.037	-0.019	11.499	0.276	0.276	0.000	0.000	0.000	0.000
10	F	10	ALA	0	0.028	0.008	14.324	0.293	0.293	0.000	0.000	0.000	0.000
11	F	11	ASP	-1	-0.899	-0.948	15.181	-15.504	-15.504	0.000	0.000	0.000	0.000
12	F	12	LEU	0	-0.011	-0.006	15.436	0.574	0.574	0.000	0.000	0.000	0.000
13	F	13	GLU	-1	-0.820	-0.911	11.573	-25.905	-25.905	0.000	0.000	0.000	0.000
14	F	14	ASP	-1	-0.958	-0.980	15.443	-16.266	-16.266	0.000	0.000	0.000	0.000
15	F	15	ASP	-1	-0.865	-0.942	18.708	-13.963	-13.963	0.000	0.000	0.000	0.000
16	F	16	ALA	0	-0.004	-0.005	16.051	0.473	0.473	0.000	0.000	0.000	0.000
17	F	17	LEU	0	-0.065	-0.038	14.490	0.163	0.163	0.000	0.000	0.000	0.000
18	F	18	GLU	-1	-0.932	-0.968	18.262	-12.607	-12.607	0.000	0.000	0.000	0.000
19	F	19	ALA	0	0.007	-0.001	20.572	0.577	0.577	0.000	0.000	0.000	0.000
20	F	20	LEU	0	-0.056	-0.026	16.734	0.352	0.352	0.000	0.000	0.000	0.000
21	F	21	GLU	-1	-0.945	-0.968	20.545	-13.220	-13.220	0.000	0.000	0.000	0.000
22	F	22	VAL	0	0.014	-0.003	23.196	0.507	0.507	0.000	0.000	0.000	0.000
23	F	23	ALA	0	0.019	0.022	22.537	0.484	0.484	0.000	0.000	0.000	0.000
24	F	24	ARG	1	0.668	0.814	22.320	13.572	13.572	0.000	0.000	0.000	0.000
25	F	25	ASP	-1	-0.949	-0.955	24.977	-11.395	-11.395	0.000	0.000	0.000	0.000
26	F	26	THR	0	-0.118	-0.049	27.866	0.666	0.666	0.000	0.000	0.000	0.000
27	F	27	GLY	0	0.007	0.019	27.335	0.364	0.364	0.000	0.000	0.000	0.000
28	F	28	ALA	0	-0.083	-0.035	25.963	0.160	0.160	0.000	0.000	0.000	0.000
29	F	29	VAL	0	0.047	0.023	20.723	-0.454	-0.454	0.000	0.000	0.000	0.000
30	F	30	LYS	1	0.732	0.871	19.405	13.773	13.773	0.000	0.000	0.000	0.000
31	F	31	LYS	1	0.964	0.981	17.703	13.094	13.094	0.000	0.000	0.000	0.000
32	F	32	GLY	0	0.051	0.037	15.146	0.562	0.562	0.000	0.000	0.000	0.000
33	F	33	THR	0	0.039	0.019	11.801	1.045	1.045	0.000	0.000	0.000	0.000
34	F	34	ASN	0	-0.022	0.004	14.502	0.338	0.338	0.000	0.000	0.000	0.000
35	F	35	GLU	-1	-0.875	-0.943	17.879	-13.553	-13.553	0.000	0.000	0.000	0.000
36	F	36	THR	0	0.047	0.038	13.792	0.687	0.687	0.000	0.000	0.000	0.000
37	F	37	THR	0	0.032	0.003	15.318	-0.127	-0.127	0.000	0.000	0.000	0.000
38	F	38	LYS	1	0.840	0.919	16.842	15.612	15.612	0.000	0.000	0.000	0.000
39	F	39	SER	0	-0.017	-0.015	19.391	1.014	1.014	0.000	0.000	0.000	0.000
40	F	40	ILE	0	0.066	0.057	14.737	0.671	0.671	0.000	0.000	0.000	0.000
41	F	41	GLU	-1	-0.948	-0.987	19.094	-14.855	-14.855	0.000	0.000	0.000	0.000
42	F	42	ARG	1	0.824	0.895	21.237	13.151	13.151	0.000	0.000	0.000	0.000
43	F	43	GLY	0	0.035	0.031	22.503	0.623	0.623	0.000	0.000	0.000	0.000
44	F	44	SER	0	-0.076	-0.023	23.514	0.247	0.247	0.000	0.000	0.000	0.000
45	F	45	ALA	0	-0.003	-0.021	19.081	-0.110	-0.110	0.000	0.000	0.000	0.000
46	F	46	GLU	-1	-0.837	-0.913	21.224	-12.582	-12.582	0.000	0.000	0.000	0.000
47	F	47	LEU	0	0.038	0.028	16.052	-0.168	-0.168	0.000	0.000	0.000	0.000
48	F	48	VAL	0	-0.082	-0.042	12.949	0.269	0.269	0.000	0.000	0.000	0.000
49	F	49	PHE	0	0.049	0.028	12.115	-1.025	-1.025	0.000	0.000	0.000	0.000
50	F	50	VAL	0	-0.019	-0.026	6.032	0.257	0.257	0.000	0.000	0.000	0.000
51	F	51	ALA	0	0.047	0.035	7.439	-0.855	-0.855	0.000	0.000	0.000	0.000
56	F	56	PRO	0	-0.066	-0.045	6.870	4.152	4.152	0.000	0.000	0.000	0.000
58	F	58	GLU	-1	-0.925	-0.987	5.518	-31.030	-31.030	0.000	0.000	0.000	0.000
59	F	59	ILE	0	-0.111	-0.039	8.601	3.230	3.230	0.000	0.000	0.000	0.000
60	F	60	VAL	0	0.027	-0.011	6.734	3.761	3.761	0.000	0.000	0.000	0.000
61	F	61	MET	0	-0.032	-0.002	5.607	0.380	0.380	0.000	0.000	0.000	0.000
62	F	62	HIS	0	-0.024	-0.010	7.349	-0.414	-0.414	0.000	0.000	0.000	0.000
63	F	63	ILE	0	-0.039	-0.012	9.571	2.051	2.051	0.000	0.000	0.000	0.000
64	F	64	PRO	0	0.043	0.025	7.548	1.985	1.985	0.000	0.000	0.000	0.000
65	F	65	GLU	-1	-0.892	-0.932	10.739	-19.441	-19.441	0.000	0.000	0.000	0.000
66	F	66	LEU	0	-0.044	-0.033	13.529	1.944	1.944	0.000	0.000	0.000	0.000
67	F	67	ALA	0	-0.013	-0.011	13.815	1.516	1.516	0.000	0.000	0.000	0.000
68	F	68	ASP	-1	-0.801	-0.894	13.907	-20.579	-20.579	0.000	0.000	0.000	0.000
69	F	69	GLU	-1	-1.086	-1.041	16.680	-15.508	-15.508	0.000	0.000	0.000	0.000
70	F	70	LYS	1	0.760	0.859	18.823	15.312	15.312	0.000	0.000	0.000	0.000
71	F	71	GLY	0	-0.034	-0.007	19.740	0.675	0.675	0.000	0.000	0.000	0.000
72	F	72	VAL	0	-0.068	-0.024	16.913	0.398	0.398	0.000	0.000	0.000	0.000
73	F	73	PRO	0	0.081	0.043	16.400	-1.175	-1.175	0.000	0.000	0.000	0.000
74	F	74	PHE	0	-0.008	-0.014	9.519	-0.323	-0.323	0.000	0.000	0.000	0.000
75	F	75	ILE	0	0.033	0.023	11.534	-0.147	-0.147	0.000	0.000	0.000	0.000
76	F	76	PHE	0	-0.024	-0.017	6.240	-2.895	-2.895	0.000	0.000	0.000	0.000
77	F	77	VAL	0	0.033	0.019	8.196	3.092	3.092	0.000	0.000	0.000	0.000
78	F	78	GLU	0	0.006	-0.009	7.433	-4.315	-4.315	0.000	0.000	0.000	0.000
79	F	79	GLN	0	-0.094	-0.036	7.550	-3.617	-3.617	0.000	0.000	0.000	0.000
80	F	80	GLN	0	-0.046	-0.053	7.802	3.206	3.206	0.000	0.000	0.000	0.000
81	F	81	ASP	-1	-0.941	-0.990	10.555	-18.477	-18.477	0.000	0.000	0.000	0.000
82	F	82	ASP	-1	-0.888	-0.935	13.620	-18.716	-18.716	0.000	0.000	0.000	0.000
83	F	83	LEU	0	0.040	0.029	11.235	1.163	1.163	0.000	0.000	0.000	0.000
84	F	84	GLY	0	-0.032	-0.023	14.186	0.976	0.976	0.000	0.000	0.000	0.000
85	F	85	HIS	0	-0.016	-0.012	16.335	1.057	1.057	0.000	0.000	0.000	0.000
86	F	86	ALA	0	0.083	0.046	17.239	0.908	0.908	0.000	0.000	0.000	0.000
87	F	87	ALA	0	0.060	0.039	17.645	0.787	0.787	0.000	0.000	0.000	0.000
88	F	88	GLY	0	-0.011	-0.001	19.497	0.782	0.782	0.000	0.000	0.000	0.000
89	F	89	LEU	0	-0.138	-0.077	17.718	0.670	0.670	0.000	0.000	0.000	0.000
90	F	90	GLU	-1	-1.000	-0.995	20.776	-12.002	-12.002	0.000	0.000	0.000	0.000
91	F	91	VAL	0	-0.075	-0.050	16.791	0.142	0.142	0.000	0.000	0.000	0.000
92	F	92	GLY	0	0.106	0.067	13.955	0.098	0.098	0.000	0.000	0.000	0.000
93	F	93	SER	0	-0.095	-0.066	13.235	1.230	1.230	0.000	0.000	0.000	0.000
94	F	94	ALA	0	0.005	0.000	9.351	-0.998	-0.998	0.000	0.000	0.000	0.000
95	F	95	ALA	0	0.009	0.005	9.359	-2.809	-2.809	0.000	0.000	0.000	0.000
96	F	96	ALA	0	0.000	0.005	11.908	1.723	1.723	0.000	0.000	0.000	0.000
97	F	97	ALA	0	-0.010	-0.004	14.872	-0.823	-0.823	0.000	0.000	0.000	0.000
98	F	98	VAL	0	0.067	0.047	17.632	0.660	0.660	0.000	0.000	0.000	0.000
99	F	99	THR	0	-0.136	-0.071	20.630	-0.100	-0.100	0.000	0.000	0.000	0.000
100	F	100	ASP	-1	-0.880	-0.946	23.342	-11.411	-11.411	0.000	0.000	0.000	0.000
101	F	101	ALA	0	0.014	0.013	24.430	0.049	0.049	0.000	0.000	0.000	0.000
102	F	102	GLY	0	0.020	-0.013	26.010	0.451	0.451	0.000	0.000	0.000	0.000
103	F	103	GLU	-1	-1.081	-1.041	28.653	-9.526	-9.526	0.000	0.000	0.000	0.000
104	F	104	ALA	0	0.054	0.034	25.493	0.049	0.049	0.000	0.000	0.000	0.000
105	F	105	ASP	-1	-0.916	-0.962	25.629	-11.572	-11.572	0.000	0.000	0.000	0.000
106	F	106	ALA	0	-0.024	-0.009	26.046	-0.227	-0.227	0.000	0.000	0.000	0.000
107	F	107	ASP	-1	-0.845	-0.920	24.149	-12.094	-12.094	0.000	0.000	0.000	0.000
108	F	108	VAL	0	-0.032	-0.028	20.910	-0.693	-0.693	0.000	0.000	0.000	0.000
109	F	109	GLU	-1	-0.999	-0.984	21.428	-11.965	-11.965	0.000	0.000	0.000	0.000
110	F	110	ASP	-1	-0.884	-0.950	22.675	-12.435	-12.435	0.000	0.000	0.000	0.000
111	F	111	ILE	0	-0.096	-0.049	17.524	-0.566	-0.566	0.000	0.000	0.000	0.000
112	F	112	ALA	0	-0.004	0.001	18.361	-0.992	-0.992	0.000	0.000	0.000	0.000
113	F	113	ASP	-1	-0.925	-0.960	19.160	-13.560	-13.560	0.000	0.000	0.000	0.000
114	F	114	LYS	1	0.901	0.942	19.002	13.868	13.868	0.000	0.000	0.000	0.000
115	F	115	VAL	0	-0.044	-0.012	14.033	-0.737	-0.737	0.000	0.000	0.000	0.000
116	F	116	GLU	-1	-0.929	-0.965	16.035	-17.033	-17.033	0.000	0.000	0.000	0.000
117	F	117	GLU	-1	-1.093	-1.055	18.430	-13.413	-13.413	0.000	0.000	0.000	0.000
118	F	118	LEU	0	-0.130	-0.051	12.813	0.366	0.366	0.000	0.000	0.000	0.000
119	F	119	ARG	0	-0.071	-0.036	10.567	0.275	0.275	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(F:1:PRO)