FMO DATABASE

FMODB ID: 5Y97Z

Calculation Name: 2VU5-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2VU5

Chain ID: A

ChEMBL ID:

UniProt ID: Q81SV8

Base Structure: X-ray

Registration Date: 2025-10-04

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	148
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1406973.679324
FMO2-HF: Nuclear repulsion	1348157.184642
FMO2-HF: Total energy	-58816.494682
FMO2-MP2: Total energy	-58986.186475

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.
-99.378	-92.604	6.796	-3.036	-10.537	-0.036

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 : 0.823 / 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	A	3	LYS	1	0.987	0.979	3.235	51.984	53.940	0.061	-0.968	-1.050	-0.003
31	A	31	GLN	0	-0.032	-0.025	3.853	-1.158	-0.790	0.004	-0.053	-0.320	0.000
76	A	76	GLN	0	0.030	0.010	2.302	-9.856	-8.247	1.595	-0.803	-2.401	-0.001
77	A	77	GLY	0	0.004	-0.011	2.379	2.598	3.508	3.031	-1.419	-2.523	-0.008
78	A	78	GLU	-1	-0.922	-0.962	2.783	-38.441	-39.086	1.593	1.226	-2.174	-0.013
79	A	79	GLY	0	0.044	0.029	4.108	3.838	3.916	0.005	-0.015	-0.068	0.000
144	A	144	ASN	0	0.010	-0.005	3.240	1.406	2.021	0.057	-0.263	-0.410	-0.003
148	A	148	TYR	-1	-0.916	-0.942	3.551	-27.805	-25.922	0.450	-0.741	-1.591	-0.008
4	A	4	THR	0	0.012	0.002	6.094	3.288	3.288	0.000	0.000	0.000	0.000
5	A	5	PHE	0	0.012	0.021	9.324	0.102	0.102	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.031	-0.030	11.471	0.655	0.655	0.000	0.000	0.000	0.000
7	A	7	MET	0	-0.021	0.000	14.555	0.125	0.125	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.032	-0.001	18.183	0.422	0.422	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.816	0.888	20.891	12.491	12.491	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.072	0.035	24.125	0.063	0.063	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.846	-0.937	27.023	-10.843	-10.843	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.017	0.001	24.436	0.213	0.213	0.000	0.000	0.000	0.000
13	A	13	VAL	0	-0.063	-0.019	23.923	-0.068	-0.068	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.004	-0.011	26.008	0.327	0.327	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.785	0.895	28.196	10.362	10.362	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.003	0.011	26.539	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	17	PHE	0	0.049	0.014	22.908	-0.032	-0.032	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.006	0.000	19.767	-0.477	-0.477	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.028	0.009	19.069	-0.670	-0.670	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.900	-0.949	18.850	-12.191	-12.191	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.050	-0.031	16.546	-0.391	-0.391	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.000	0.000	13.903	-0.833	-0.833	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.054	0.029	14.074	-0.888	-0.888	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.805	0.893	15.514	12.984	12.984	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.006	-0.010	10.639	-0.449	-0.449	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.928	-0.967	10.250	-18.747	-18.747	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.906	0.943	11.502	14.024	14.024	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.892	0.964	9.906	20.318	20.318	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.038	0.018	8.766	-0.469	-0.469	0.000	0.000	0.000	0.000
30	A	30	PHE	0	-0.002	0.003	5.188	-1.632	-1.632	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.002	0.011	5.725	-2.183	-2.183	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.008	-0.002	6.304	-0.162	-0.162	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.105	0.063	9.156	0.419	0.419	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.055	-0.032	12.807	-0.170	-0.170	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.824	0.897	15.611	16.801	16.801	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.019	-0.001	19.440	-0.049	-0.049	0.000	0.000	0.000	0.000
38	A	38	MET	0	-0.017	-0.001	21.725	-0.117	-0.117	0.000	0.000	0.000	0.000
39	A	39	GLN	0	-0.009	-0.003	24.645	0.054	0.054	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.005	0.011	24.743	-0.358	-0.358	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.065	0.017	27.108	0.410	0.410	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.033	-0.010	29.079	-0.223	-0.223	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.948	-0.956	28.320	-10.840	-10.840	0.000	0.000	0.000	0.000
44	A	44	ILE	0	0.009	0.008	23.461	-0.167	-0.167	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.006	-0.003	25.408	-0.342	-0.342	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.007	-0.003	27.739	-0.028	-0.028	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.049	-0.031	22.367	0.093	0.093	0.000	0.000	0.000	0.000
48	A	48	HIS	1	0.844	0.888	21.999	13.705	13.705	0.000	0.000	0.000	0.000
49	A	49	TYR	0	0.001	0.023	26.036	0.100	0.100	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.001	-0.006	29.246	0.245	0.245	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.834	-0.886	23.778	-13.308	-13.308	0.000	0.000	0.000	0.000
52	A	52	HIS	0	-0.076	-0.050	27.096	-0.124	-0.124	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.953	-0.956	28.712	-9.458	-9.458	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.887	-0.950	26.216	-11.050	-11.050	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.789	0.882	19.578	14.871	14.871	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.045	0.014	24.943	-0.102	-0.102	0.000	0.000	0.000	0.000
57	A	57	PHE	0	-0.030	-0.011	19.848	0.249	0.249	0.000	0.000	0.000	0.000
58	A	58	PHE	0	0.043	-0.002	21.214	-0.072	-0.072	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.035	0.019	25.887	0.361	0.361	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.853	-0.923	24.733	-11.967	-11.967	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.020	-0.007	22.833	0.173	0.173	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.035	0.011	26.890	0.144	0.144	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.913	-0.947	30.489	-9.297	-9.297	0.000	0.000	0.000	0.000
64	A	64	PHE	0	-0.037	-0.034	24.334	0.066	0.066	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.042	0.005	29.049	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.060	-0.033	31.076	0.240	0.240	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.019	-0.012	30.964	0.080	0.080	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.004	0.005	30.895	0.041	0.041	0.000	0.000	0.000	0.000
69	A	69	PRO	0	-0.003	0.000	26.382	-0.219	-0.219	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.023	-0.001	22.488	0.063	0.063	0.000	0.000	0.000	0.000
71	A	71	PHE	0	-0.006	-0.016	16.671	0.023	0.023	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.006	0.018	18.082	-0.402	-0.402	0.000	0.000	0.000	0.000
73	A	73	MET	0	0.000	0.006	12.991	0.039	0.039	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.045	0.031	8.944	-0.206	-0.206	0.000	0.000	0.000	0.000
75	A	75	TRP	0	-0.010	-0.026	7.785	-0.154	-0.154	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.024	0.003	5.073	4.320	4.320	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.038	0.009	7.083	2.953	2.953	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.875	-0.941	9.969	-18.689	-18.689	0.000	0.000	0.000	0.000
83	A	83	THR	0	-0.069	-0.041	9.753	2.360	2.360	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.031	0.013	10.978	1.615	1.615	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.874	0.951	12.563	19.005	19.005	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.029	-0.018	15.038	1.126	1.126	0.000	0.000	0.000	0.000
87	A	87	MET	0	-0.027	-0.007	13.106	0.507	0.507	0.000	0.000	0.000	0.000
88	A	88	MET	0	-0.016	0.012	15.479	1.044	1.044	0.000	0.000	0.000	0.000
89	A	89	GLY	0	0.060	0.052	18.398	0.869	0.869	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.935	0.963	20.796	11.362	11.362	0.000	0.000	0.000	0.000
91	A	91	THR	0	0.038	0.013	23.026	-0.027	-0.027	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.958	0.991	24.154	10.213	10.213	0.000	0.000	0.000	0.000
93	A	93	PRO	0	0.014	0.005	26.862	-0.048	-0.048	0.000	0.000	0.000	0.000
94	A	94	HIS	0	-0.028	-0.015	27.902	0.078	0.078	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.866	-0.922	27.820	-10.216	-10.216	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.091	-0.043	24.178	-0.348	-0.348	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.038	0.027	23.823	0.356	0.356	0.000	0.000	0.000	0.000
98	A	98	PRO	0	0.046	0.021	24.513	-0.383	-0.383	0.000	0.000	0.000	0.000
99	A	99	GLY	0	-0.004	0.003	22.877	-0.132	-0.132	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.078	-0.054	20.216	-0.616	-0.616	0.000	0.000	0.000	0.000
101	A	101	ILE	0	0.018	-0.001	17.044	0.537	0.537	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.798	0.892	19.706	14.404	14.404	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.008	0.007	23.958	0.451	0.451	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.799	-0.855	23.584	-11.303	-11.303	0.000	0.000	0.000	0.000
105	A	105	PHE	0	0.008	0.003	22.269	0.326	0.326	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.013	0.014	26.877	0.212	0.212	0.000	0.000	0.000	0.000
107	A	107	VAL	0	0.010	0.004	27.918	0.252	0.252	0.000	0.000	0.000	0.000
108	A	108	THR	0	0.008	-0.011	31.237	0.011	0.011	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.012	-0.015	27.750	-0.245	-0.245	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.000	0.011	28.295	-0.288	-0.288	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.892	0.956	29.179	9.417	9.417	0.000	0.000	0.000	0.000
112	A	112	ASN	0	0.027	0.017	25.081	-0.039	-0.039	0.000	0.000	0.000	0.000
113	A	113	ILE	0	0.021	0.016	22.259	-0.537	-0.537	0.000	0.000	0.000	0.000
114	A	114	ILE	0	-0.010	-0.012	16.971	-0.237	-0.237	0.000	0.000	0.000	0.000
115	A	115	HIS	1	0.801	0.898	17.135	16.900	16.900	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.049	0.000	15.261	-0.474	-0.474	0.000	0.000	0.000	0.000
117	A	117	SER	0	-0.027	-0.017	12.922	0.500	0.500	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.846	-0.889	14.777	-16.806	-16.806	0.000	0.000	0.000	0.000
119	A	119	SER	0	0.009	-0.011	14.391	0.280	0.280	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.049	0.018	8.430	-0.125	-0.125	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.819	-0.884	11.904	-18.456	-18.456	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.038	-0.052	14.376	0.176	0.176	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.012	-0.001	10.741	0.516	0.516	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.891	-0.946	9.172	-33.347	-33.347	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.814	0.902	12.515	17.978	17.978	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.776	-0.879	15.363	-17.395	-17.395	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.008	-0.014	9.750	0.837	0.837	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.025	0.020	14.024	0.690	0.690	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.092	-0.029	15.911	1.216	1.216	0.000	0.000	0.000	0.000
130	A	130	PHE	0	-0.034	-0.027	17.459	1.019	1.019	0.000	0.000	0.000	0.000
131	A	131	PHE	0	-0.064	-0.033	14.604	0.643	0.643	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.946	0.987	15.986	14.359	14.359	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.869	-0.939	10.827	-27.902	-27.902	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.903	-0.968	13.647	-17.821	-17.821	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.898	-0.930	15.912	-15.689	-15.689	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.071	-0.022	9.793	-0.660	-0.660	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.029	-0.019	11.480	0.636	0.636	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.924	-0.961	7.136	-40.757	-40.757	0.000	0.000	0.000	0.000
139	A	139	TYR	0	-0.044	-0.053	7.636	3.278	3.278	0.000	0.000	0.000	0.000
140	A	140	SER	0	0.011	0.014	6.804	-3.238	-3.238	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.895	0.943	5.589	27.642	27.642	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.023	0.006	6.927	-0.879	-0.879	0.000	0.000	0.000	0.000
143	A	143	MET	0	-0.017	-0.002	8.175	0.275	0.275	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.924	-0.953	6.258	-21.040	-21.040	0.000	0.000	0.000	0.000
146	A	146	TRP	0	-0.075	-0.038	9.395	1.572	1.572	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.113	-0.052	6.451	0.972	0.972	0.000	0.000	0.000	0.000

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