FMO DATABASE

FMODB ID: Z93ZN

Calculation Name: 1VQO-P-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: P

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	143
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-963913.602458
FMO2-HF: Nuclear repulsion	908084.654797
FMO2-HF: Total energy	-55828.947661
FMO2-MP2: Total energy	-55995.213344

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(P:1:THR)

Summations of interaction energy for fragment #1(P:1:THR)

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.
11.047	18.562	2.47	-4.028	-5.956	-0.036

Interaction energy analysis for fragmet #1(P:1:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.857 / q_NPA : 0.920

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	P	3	LEU	0	0.064	0.046	2.768	0.856	3.209	0.249	-0.836	-1.766	-0.002
4	P	4	SER	0	-0.049	-0.049	5.102	7.668	7.723	-0.001	-0.002	-0.052	0.000
28	P	28	GLN	0	-0.071	-0.054	2.510	-16.154	-13.434	0.811	-1.605	-1.926	-0.017
29	P	29	GLY	0	0.005	0.014	2.742	-10.658	-8.705	0.505	-1.149	-1.310	-0.014
30	P	30	ASP	-1	-0.724	-0.859	4.282	-27.527	-27.471	-0.001	-0.005	-0.050	0.000
32	P	32	ALA	0	-0.088	-0.058	2.520	-1.516	-1.174	0.908	-0.412	-0.837	-0.003
33	P	33	ASP	-1	-0.923	-0.956	4.533	-31.065	-31.029	-0.001	-0.019	-0.015	0.000
5	P	5	ALA	0	-0.011	-0.010	8.504	3.731	3.731	0.000	0.000	0.000	0.000
6	P	6	GLN	0	0.126	0.049	6.875	1.869	1.869	0.000	0.000	0.000	0.000
7	P	7	LYS	1	0.824	0.922	8.803	28.640	28.640	0.000	0.000	0.000	0.000
8	P	8	ARG	1	0.864	0.927	11.005	21.470	21.470	0.000	0.000	0.000	0.000
9	P	9	LEU	0	0.022	0.013	12.809	1.672	1.672	0.000	0.000	0.000	0.000
10	P	10	ALA	0	0.051	0.026	12.471	1.160	1.160	0.000	0.000	0.000	0.000
11	P	11	ALA	0	-0.054	-0.043	14.426	0.987	0.987	0.000	0.000	0.000	0.000
12	P	12	ASP	-1	-0.867	-0.904	16.935	-13.628	-13.628	0.000	0.000	0.000	0.000
13	P	13	VAL	0	0.009	0.013	16.615	0.726	0.726	0.000	0.000	0.000	0.000
14	P	14	LEU	0	-0.029	-0.011	16.195	0.484	0.484	0.000	0.000	0.000	0.000
15	P	15	ASP	-1	-0.932	-0.937	19.964	-11.439	-11.439	0.000	0.000	0.000	0.000
16	P	16	VAL	0	-0.070	-0.043	19.069	0.468	0.468	0.000	0.000	0.000	0.000
17	P	17	GLY	0	-0.006	-0.001	19.125	-0.602	-0.602	0.000	0.000	0.000	0.000
18	P	18	LYS	1	1.019	0.985	14.726	17.920	17.920	0.000	0.000	0.000	0.000
19	P	19	ASN	0	-0.027	-0.011	15.017	-1.564	-1.564	0.000	0.000	0.000	0.000
20	P	20	ARG	1	0.803	0.890	16.933	13.643	13.643	0.000	0.000	0.000	0.000
21	P	21	VAL	0	0.016	0.033	12.390	0.318	0.318	0.000	0.000	0.000	0.000
22	P	22	TRP	0	-0.062	-0.027	12.772	-1.645	-1.645	0.000	0.000	0.000	0.000
23	P	23	PHE	0	0.038	0.010	7.138	0.432	0.432	0.000	0.000	0.000	0.000
24	P	24	ASN	0	0.073	0.037	9.815	-1.304	-1.304	0.000	0.000	0.000	0.000
25	P	25	PRO	0	-0.030	-0.018	7.151	-2.703	-2.703	0.000	0.000	0.000	0.000
26	P	26	GLU	-1	-0.909	-0.952	6.864	-24.312	-24.312	0.000	0.000	0.000	0.000
27	P	27	ARG	1	0.764	0.845	7.631	21.699	21.699	0.000	0.000	0.000	0.000
31	P	31	ILE	0	-0.029	-0.019	5.950	1.169	1.169	0.000	0.000	0.000	0.000
34	P	34	ALA	0	-0.040	-0.001	7.313	3.081	3.081	0.000	0.000	0.000	0.000
35	P	35	ILE	0	-0.042	-0.022	9.264	-1.512	-1.512	0.000	0.000	0.000	0.000
36	P	36	THR	0	-0.057	-0.040	11.694	1.247	1.247	0.000	0.000	0.000	0.000
37	P	37	ARG	1	0.769	0.830	14.637	14.645	14.645	0.000	0.000	0.000	0.000
38	P	38	GLU	-1	-0.828	-0.887	17.031	-13.783	-13.783	0.000	0.000	0.000	0.000
39	P	39	ASP	-1	-0.682	-0.826	12.591	-20.058	-20.058	0.000	0.000	0.000	0.000
40	P	40	VAL	0	-0.053	-0.038	11.833	-0.739	-0.739	0.000	0.000	0.000	0.000
41	P	41	ARG	1	0.835	0.907	14.095	14.232	14.232	0.000	0.000	0.000	0.000
42	P	42	GLU	-1	-0.856	-0.918	15.639	-16.266	-16.266	0.000	0.000	0.000	0.000
43	P	43	LEU	0	0.011	0.001	9.913	-0.206	-0.206	0.000	0.000	0.000	0.000
44	P	44	VAL	0	-0.083	-0.047	13.987	-0.342	-0.342	0.000	0.000	0.000	0.000
45	P	45	ASP	-1	-0.917	-0.951	16.708	-13.441	-13.441	0.000	0.000	0.000	0.000
46	P	46	GLU	-1	-0.869	-0.911	14.800	-18.328	-18.328	0.000	0.000	0.000	0.000
47	P	47	GLY	0	-0.039	-0.005	16.638	-0.129	-0.129	0.000	0.000	0.000	0.000
48	P	48	ALA	0	0.004	0.000	11.100	-0.387	-0.387	0.000	0.000	0.000	0.000
49	P	49	ILE	0	-0.039	-0.020	10.608	-2.025	-2.025	0.000	0.000	0.000	0.000
50	P	50	GLN	0	-0.013	-0.015	13.503	1.840	1.840	0.000	0.000	0.000	0.000
51	P	51	ALA	0	0.015	0.010	16.134	-0.698	-0.698	0.000	0.000	0.000	0.000
52	P	52	LYS	1	0.991	1.002	15.920	17.924	17.924	0.000	0.000	0.000	0.000
53	P	53	ASP	-1	-0.837	-0.908	19.791	-12.038	-12.038	0.000	0.000	0.000	0.000
54	P	54	LYS	1	0.918	0.958	23.120	10.530	10.530	0.000	0.000	0.000	0.000
55	P	55	LYS	1	0.929	0.972	25.611	10.689	10.689	0.000	0.000	0.000	0.000
56	P	56	GLY	0	0.071	0.040	28.323	0.080	0.080	0.000	0.000	0.000	0.000
57	P	57	ASN	0	-0.007	-0.019	31.965	-0.269	-0.269	0.000	0.000	0.000	0.000
58	P	58	SER	0	0.035	0.010	34.208	0.190	0.190	0.000	0.000	0.000	0.000
59	P	59	ARG	1	0.957	0.961	36.521	7.627	7.627	0.000	0.000	0.000	0.000
60	P	60	GLY	0	0.017	0.019	40.056	0.197	0.197	0.000	0.000	0.000	0.000
61	P	61	ARG	1	1.082	1.021	36.116	8.402	8.402	0.000	0.000	0.000	0.000
62	P	62	ALA	0	-0.056	-0.011	42.719	0.134	0.134	0.000	0.000	0.000	0.000
63	P	63	ARG	1	0.993	0.989	40.561	7.641	7.641	0.000	0.000	0.000	0.000
64	P	64	GLU	-1	-0.886	-0.939	46.061	-6.521	-6.521	0.000	0.000	0.000	0.000
65	P	65	ARG	1	0.936	0.975	43.625	7.145	7.145	0.000	0.000	0.000	0.000
66	P	66	GLN	0	0.017	0.001	46.039	-0.028	-0.028	0.000	0.000	0.000	0.000
67	P	67	LYS	1	1.023	1.016	49.036	6.463	6.463	0.000	0.000	0.000	0.000
68	P	68	LYS	1	0.941	0.972	50.696	6.288	6.288	0.000	0.000	0.000	0.000
69	P	69	ARG	1	0.893	0.950	49.427	6.338	6.338	0.000	0.000	0.000	0.000
70	P	70	ALA	0	-0.014	0.001	54.228	0.087	0.087	0.000	0.000	0.000	0.000
71	P	71	TYR	0	0.042	0.024	55.960	0.065	0.065	0.000	0.000	0.000	0.000
72	P	72	GLY	0	0.025	0.024	57.795	0.084	0.084	0.000	0.000	0.000	0.000
73	P	73	HIS	0	0.045	0.031	56.356	-0.010	-0.010	0.000	0.000	0.000	0.000
74	P	74	GLN	0	-0.012	-0.038	50.787	-0.164	-0.164	0.000	0.000	0.000	0.000
75	P	75	LYS	1	0.940	0.967	54.273	5.455	5.455	0.000	0.000	0.000	0.000
76	P	76	GLY	0	0.099	0.061	57.017	0.098	0.098	0.000	0.000	0.000	0.000
77	P	77	ALA	0	0.044	0.013	58.318	-0.083	-0.083	0.000	0.000	0.000	0.000
78	P	78	GLY	0	0.073	0.032	57.244	-0.038	-0.038	0.000	0.000	0.000	0.000
79	P	79	SER	0	-0.095	-0.038	53.990	-0.100	-0.100	0.000	0.000	0.000	0.000
80	P	80	ARG	1	0.822	0.913	54.303	5.226	5.226	0.000	0.000	0.000	0.000
81	P	81	LYS	1	0.989	0.981	50.633	6.251	6.251	0.000	0.000	0.000	0.000
82	P	82	GLY	0	0.054	0.047	54.813	0.025	0.025	0.000	0.000	0.000	0.000
83	P	83	LYS	1	1.031	0.996	56.106	5.246	5.246	0.000	0.000	0.000	0.000
84	P	84	ALA	0	0.029	0.008	59.522	-0.055	-0.055	0.000	0.000	0.000	0.000
85	P	85	GLY	0	0.081	0.036	61.234	-0.033	-0.033	0.000	0.000	0.000	0.000
86	P	86	ALA	0	-0.024	-0.006	56.675	-0.028	-0.028	0.000	0.000	0.000	0.000
87	P	87	ARG	1	0.818	0.913	55.071	5.545	5.545	0.000	0.000	0.000	0.000
88	P	88	GLN	0	0.016	0.008	57.889	-0.032	-0.032	0.000	0.000	0.000	0.000
89	P	89	ASN	0	0.041	0.036	59.640	0.119	0.119	0.000	0.000	0.000	0.000
90	P	90	SER	0	0.048	0.010	61.429	0.011	0.011	0.000	0.000	0.000	0.000
91	P	91	LYS	1	0.913	0.967	64.266	4.958	4.958	0.000	0.000	0.000	0.000
92	P	92	GLU	-1	-0.908	-0.961	59.144	-5.407	-5.407	0.000	0.000	0.000	0.000
93	P	93	ASP	-1	-0.828	-0.903	63.565	-4.815	-4.815	0.000	0.000	0.000	0.000
94	P	94	TRP	0	0.020	0.013	65.465	0.024	0.024	0.000	0.000	0.000	0.000
95	P	95	GLU	-1	-0.856	-0.931	64.732	-4.923	-4.923	0.000	0.000	0.000	0.000
96	P	96	SER	0	-0.070	-0.031	64.779	0.048	0.048	0.000	0.000	0.000	0.000
97	P	97	ARG	1	0.916	0.935	66.754	4.658	4.658	0.000	0.000	0.000	0.000
98	P	98	ILE	0	0.018	0.020	70.167	0.053	0.053	0.000	0.000	0.000	0.000
99	P	99	ARG	1	0.869	0.931	64.260	4.942	4.942	0.000	0.000	0.000	0.000
100	P	100	ALA	0	-0.004	0.014	69.598	0.035	0.035	0.000	0.000	0.000	0.000
101	P	101	GLN	0	0.009	-0.006	71.359	0.080	0.080	0.000	0.000	0.000	0.000
102	P	102	ARG	1	0.941	0.968	73.484	4.352	4.352	0.000	0.000	0.000	0.000
103	P	103	THR	0	-0.050	-0.026	71.619	0.031	0.031	0.000	0.000	0.000	0.000
104	P	104	LYS	1	0.940	0.983	74.329	4.190	4.190	0.000	0.000	0.000	0.000
105	P	105	LEU	0	0.005	0.011	76.599	0.046	0.046	0.000	0.000	0.000	0.000
106	P	106	ARG	1	0.846	0.925	72.992	4.388	4.388	0.000	0.000	0.000	0.000
107	P	107	GLU	-1	-0.915	-0.963	73.944	-4.299	-4.299	0.000	0.000	0.000	0.000
108	P	108	LEU	0	0.051	0.021	78.463	0.035	0.035	0.000	0.000	0.000	0.000
109	P	109	ARG	1	0.781	0.894	80.188	4.013	4.013	0.000	0.000	0.000	0.000
110	P	110	ASP	-1	-0.881	-0.933	79.730	-3.968	-3.968	0.000	0.000	0.000	0.000
111	P	111	GLU	-1	-0.919	-0.925	81.304	-3.929	-3.929	0.000	0.000	0.000	0.000
112	P	112	GLY	0	-0.027	-0.013	83.166	0.039	0.039	0.000	0.000	0.000	0.000
113	P	113	THR	0	-0.061	-0.052	84.596	0.067	0.067	0.000	0.000	0.000	0.000
114	P	114	LEU	0	-0.066	-0.021	83.193	0.024	0.024	0.000	0.000	0.000	0.000
115	P	115	SER	0	0.047	-0.002	86.851	-0.009	-0.009	0.000	0.000	0.000	0.000
116	P	116	SER	0	0.005	-0.022	86.798	-0.023	-0.023	0.000	0.000	0.000	0.000
117	P	117	SER	0	-0.014	-0.008	87.433	-0.024	-0.024	0.000	0.000	0.000	0.000
118	P	118	GLN	0	0.119	0.075	88.269	-0.011	-0.011	0.000	0.000	0.000	0.000
119	P	119	TYR	0	0.008	0.003	79.852	-0.049	-0.049	0.000	0.000	0.000	0.000
120	P	120	ARG	1	0.754	0.848	81.518	3.837	3.837	0.000	0.000	0.000	0.000
121	P	121	ASP	-1	-0.805	-0.885	84.786	-3.711	-3.711	0.000	0.000	0.000	0.000
122	P	122	LEU	0	0.080	0.037	82.911	-0.035	-0.035	0.000	0.000	0.000	0.000
123	P	123	TYR	0	-0.027	-0.026	76.663	-0.081	-0.081	0.000	0.000	0.000	0.000
124	P	124	ASP	-1	-0.814	-0.884	80.276	-3.937	-3.937	0.000	0.000	0.000	0.000
125	P	125	LYS	1	0.861	0.925	81.928	3.671	3.671	0.000	0.000	0.000	0.000
126	P	126	ALA	0	0.019	0.013	77.633	-0.038	-0.038	0.000	0.000	0.000	0.000
127	P	127	GLY	0	-0.126	-0.074	77.217	-0.065	-0.065	0.000	0.000	0.000	0.000
128	P	128	GLY	0	-0.012	-0.004	77.782	-0.040	-0.040	0.000	0.000	0.000	0.000
129	P	129	GLY	0	-0.075	-0.038	77.163	-0.009	-0.009	0.000	0.000	0.000	0.000
130	P	130	GLU	-1	-0.947	-0.973	77.968	-3.877	-3.877	0.000	0.000	0.000	0.000
131	P	131	PHE	0	0.009	0.011	78.175	0.019	0.019	0.000	0.000	0.000	0.000
132	P	132	ASP	-1	-0.882	-0.915	74.687	-4.318	-4.318	0.000	0.000	0.000	0.000
133	P	133	SER	0	-0.141	-0.099	73.055	-0.092	-0.092	0.000	0.000	0.000	0.000
134	P	134	VAL	0	0.023	0.006	72.857	0.045	0.045	0.000	0.000	0.000	0.000
135	P	135	ALA	0	0.055	0.024	75.031	0.046	0.046	0.000	0.000	0.000	0.000
136	P	136	ASP	-1	-0.899	-0.935	76.934	-4.051	-4.051	0.000	0.000	0.000	0.000
137	P	137	LEU	0	0.029	0.013	77.938	0.043	0.043	0.000	0.000	0.000	0.000
138	P	138	GLU	-1	-0.888	-0.956	77.556	-4.135	-4.135	0.000	0.000	0.000	0.000
139	P	139	ARG	1	0.892	0.925	77.127	4.131	4.131	0.000	0.000	0.000	0.000
140	P	140	TYR	0	0.025	0.031	82.866	0.048	0.048	0.000	0.000	0.000	0.000
141	P	141	ILE	0	-0.074	-0.046	82.133	0.039	0.039	0.000	0.000	0.000	0.000
142	P	142	ASP	-1	-0.996	-0.990	84.493	-3.784	-3.784	0.000	0.000	0.000	0.000
143	P	143	ALA	-1	-0.995	-0.974	87.313	-3.572	-3.572	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(P:1:THR)