FMO DATABASE

FMODB ID: MVN5Z

Calculation Name: 2FSW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FSW

Chain ID: A

ChEMBL ID:

UniProt ID: Q7M7B7

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	102
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-764069.449493
FMO2-HF: Nuclear repulsion	722652.293431
FMO2-HF: Total energy	-41417.156061
FMO2-MP2: Total energy	-41537.318996

3D Structure

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:3:ARG)

Summations of interaction energy for fragment #1(A:3:ARG)

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.
-4.847	-3.269	-0.007	-0.839	-0.732	0.004

Interaction energy analysis for fragmet #1(A:3:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.996 / q_NPA : 0.987

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	A	5	ILE	0	0.054	0.034	3.907	-2.463	-0.885	-0.007	-0.839	-0.732	0.004
4	A	6	SER	0	0.017	-0.054	6.497	0.356	0.356	0.000	0.000	0.000	0.000
5	A	7	ASP	-1	-0.777	-0.883	9.425	-23.562	-23.562	0.000	0.000	0.000	0.000
6	A	8	GLU	-1	-0.802	-0.911	11.862	-18.063	-18.063	0.000	0.000	0.000	0.000
7	A	9	GLU	-1	-0.911	-0.935	10.247	-23.654	-23.654	0.000	0.000	0.000	0.000
8	A	10	CYM	-1	-0.825	-0.772	10.328	-27.956	-27.956	0.000	0.000	0.000	0.000
9	A	11	PRO	0	-0.001	-0.012	9.994	2.213	2.213	0.000	0.000	0.000	0.000
10	A	12	VAL	0	0.068	0.023	10.109	1.721	1.721	0.000	0.000	0.000	0.000
11	A	13	ARG	1	0.841	0.856	12.442	20.534	20.534	0.000	0.000	0.000	0.000
12	A	14	LYS	1	0.843	0.914	14.195	21.527	21.527	0.000	0.000	0.000	0.000
13	A	15	SER	0	-0.025	-0.015	15.637	1.345	1.345	0.000	0.000	0.000	0.000
14	A	16	MET	0	0.022	0.016	15.624	0.999	0.999	0.000	0.000	0.000	0.000
15	A	17	GLN	0	-0.055	-0.015	18.266	0.759	0.759	0.000	0.000	0.000	0.000
16	A	18	ILE	0	-0.098	-0.059	20.577	1.012	1.012	0.000	0.000	0.000	0.000
17	A	19	PHE	0	0.044	-0.022	18.835	0.686	0.686	0.000	0.000	0.000	0.000
18	A	20	ALA	0	0.029	0.036	20.486	0.019	0.019	0.000	0.000	0.000	0.000
19	A	21	GLY	0	0.007	0.021	22.100	0.385	0.385	0.000	0.000	0.000	0.000
20	A	22	LYS	1	0.923	0.959	25.954	9.832	9.832	0.000	0.000	0.000	0.000
21	A	23	TRP	0	0.045	-0.027	27.995	0.082	0.082	0.000	0.000	0.000	0.000
22	A	24	THR	0	-0.054	-0.029	25.699	0.011	0.011	0.000	0.000	0.000	0.000
23	A	25	LEU	0	0.061	0.016	21.246	0.192	0.192	0.000	0.000	0.000	0.000
24	A	26	LEU	0	0.032	0.027	25.735	0.145	0.145	0.000	0.000	0.000	0.000
25	A	27	ILE	0	0.002	-0.013	28.862	0.363	0.363	0.000	0.000	0.000	0.000
26	A	28	ILE	0	-0.019	-0.007	25.428	0.265	0.265	0.000	0.000	0.000	0.000
27	A	29	PHE	0	0.033	0.019	27.389	0.176	0.176	0.000	0.000	0.000	0.000
28	A	30	GLN	0	0.030	0.016	28.881	0.264	0.264	0.000	0.000	0.000	0.000
29	A	31	ILE	0	-0.092	-0.039	31.786	0.341	0.341	0.000	0.000	0.000	0.000
30	A	32	ASN	0	0.022	0.005	29.148	0.178	0.178	0.000	0.000	0.000	0.000
31	A	33	ARG	1	0.884	0.921	25.079	11.519	11.519	0.000	0.000	0.000	0.000
32	A	34	ARG	1	0.827	0.917	31.988	8.807	8.807	0.000	0.000	0.000	0.000
33	A	35	ILE	0	-0.027	-0.015	35.484	-0.132	-0.132	0.000	0.000	0.000	0.000
34	A	36	ILE	0	-0.019	0.008	36.140	0.086	0.086	0.000	0.000	0.000	0.000
35	A	37	ARG	1	0.892	0.940	39.172	6.782	6.782	0.000	0.000	0.000	0.000
36	A	38	TYR	0	0.051	0.015	39.947	-0.020	-0.020	0.000	0.000	0.000	0.000
37	A	39	GLY	0	-0.018	-0.013	41.151	-0.037	-0.037	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.823	-0.903	40.588	-7.681	-7.681	0.000	0.000	0.000	0.000
39	A	41	LEU	0	0.035	0.011	34.463	-0.048	-0.048	0.000	0.000	0.000	0.000
40	A	42	LYS	1	0.840	0.887	37.860	7.287	7.287	0.000	0.000	0.000	0.000
41	A	43	ARG	1	0.929	0.970	40.302	7.158	7.158	0.000	0.000	0.000	0.000
42	A	44	ALA	0	-0.006	0.007	36.447	-0.030	-0.030	0.000	0.000	0.000	0.000
43	A	45	ILE	0	-0.008	0.003	32.630	-0.289	-0.289	0.000	0.000	0.000	0.000
44	A	46	PRO	0	0.022	0.007	36.190	0.095	0.095	0.000	0.000	0.000	0.000
45	A	47	GLY	0	0.043	0.027	37.552	-0.146	-0.146	0.000	0.000	0.000	0.000
46	A	48	ILE	0	-0.060	-0.006	34.226	-0.036	-0.036	0.000	0.000	0.000	0.000
47	A	49	SER	0	0.026	0.002	37.411	0.197	0.197	0.000	0.000	0.000	0.000
48	A	50	GLU	-1	-0.839	-0.911	39.000	-7.272	-7.272	0.000	0.000	0.000	0.000
49	A	51	LYS	1	0.903	0.918	36.713	8.302	8.302	0.000	0.000	0.000	0.000
50	A	52	MET	0	0.048	0.057	34.694	-0.230	-0.230	0.000	0.000	0.000	0.000
51	A	53	LEU	0	0.023	0.025	34.950	-0.248	-0.248	0.000	0.000	0.000	0.000
52	A	54	ILE	0	-0.022	-0.011	36.388	-0.150	-0.150	0.000	0.000	0.000	0.000
53	A	55	ASP	-1	-0.846	-0.906	34.073	-8.732	-8.732	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.783	-0.878	29.081	-11.134	-11.134	0.000	0.000	0.000	0.000
55	A	57	LEU	0	0.011	0.006	32.146	-0.223	-0.223	0.000	0.000	0.000	0.000
56	A	58	LYS	1	0.930	0.971	34.167	8.613	8.613	0.000	0.000	0.000	0.000
57	A	59	PHE	0	-0.001	0.002	25.406	-0.018	-0.018	0.000	0.000	0.000	0.000
58	A	60	LEU	0	0.032	0.002	27.886	-0.235	-0.235	0.000	0.000	0.000	0.000
59	A	61	CYS	0	-0.095	-0.045	30.285	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	62	GLY	0	-0.004	0.006	31.786	-0.032	-0.032	0.000	0.000	0.000	0.000
61	A	63	LYS	1	0.872	0.949	23.961	12.546	12.546	0.000	0.000	0.000	0.000
62	A	64	GLY	0	0.030	0.032	26.900	-0.374	-0.374	0.000	0.000	0.000	0.000
63	A	65	LEU	0	0.004	0.019	24.243	-0.119	-0.119	0.000	0.000	0.000	0.000
64	A	66	ILE	0	-0.032	-0.022	28.147	0.074	0.074	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.875	0.931	31.782	9.403	9.403	0.000	0.000	0.000	0.000
66	A	68	LYS	1	0.930	0.946	35.012	8.288	8.288	0.000	0.000	0.000	0.000
67	A	69	LYS	1	0.861	0.925	38.282	7.593	7.593	0.000	0.000	0.000	0.000
68	A	70	GLN	0	0.034	0.008	41.704	0.070	0.070	0.000	0.000	0.000	0.000
69	A	71	TYR	0	-0.006	-0.017	44.274	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	72	PRO	0	-0.011	0.004	48.428	0.026	0.026	0.000	0.000	0.000	0.000
71	A	73	GLU	-1	-0.801	-0.876	50.978	-6.261	-6.261	0.000	0.000	0.000	0.000
72	A	74	VAL	0	-0.007	0.000	53.652	-0.018	-0.018	0.000	0.000	0.000	0.000
73	A	75	PRO	0	0.024	0.013	52.567	0.056	0.056	0.000	0.000	0.000	0.000
74	A	76	PRO	0	0.064	0.044	50.239	-0.098	-0.098	0.000	0.000	0.000	0.000
75	A	77	ARG	1	0.759	0.834	46.237	6.613	6.613	0.000	0.000	0.000	0.000
76	A	78	VAL	0	-0.009	-0.001	42.292	-0.034	-0.034	0.000	0.000	0.000	0.000
77	A	79	GLU	-1	-0.783	-0.864	40.832	-7.409	-7.409	0.000	0.000	0.000	0.000
78	A	80	TYR	0	0.011	-0.002	35.704	-0.051	-0.051	0.000	0.000	0.000	0.000
79	A	81	SER	0	0.062	0.026	34.647	0.100	0.100	0.000	0.000	0.000	0.000
80	A	82	LEU	0	0.042	0.048	27.685	-0.038	-0.038	0.000	0.000	0.000	0.000
81	A	83	THR	0	-0.017	-0.017	28.489	0.218	0.218	0.000	0.000	0.000	0.000
82	A	84	PRO	0	0.070	0.021	27.935	-0.265	-0.265	0.000	0.000	0.000	0.000
83	A	85	LEU	0	-0.026	0.006	22.070	-0.464	-0.464	0.000	0.000	0.000	0.000
84	A	86	GLY	0	0.078	0.023	23.931	-0.506	-0.506	0.000	0.000	0.000	0.000
85	A	87	GLU	-1	-0.890	-0.942	25.232	-10.859	-10.859	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.863	0.922	20.713	13.057	13.057	0.000	0.000	0.000	0.000
87	A	89	VAL	0	0.004	0.005	20.523	-0.692	-0.692	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.035	-0.008	21.471	-0.272	-0.272	0.000	0.000	0.000	0.000
89	A	91	PRO	0	0.057	0.026	18.947	-0.020	-0.020	0.000	0.000	0.000	0.000
90	A	92	ILE	0	-0.012	0.003	16.854	-0.509	-0.509	0.000	0.000	0.000	0.000
91	A	93	ILE	0	-0.029	-0.021	18.791	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	94	ASP	-1	-0.904	-0.946	21.428	-12.494	-12.494	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.819	-0.909	16.466	-16.143	-16.143	0.000	0.000	0.000	0.000
94	A	96	ILE	0	-0.044	-0.009	19.265	0.108	0.108	0.000	0.000	0.000	0.000
95	A	97	ALA	0	-0.019	-0.014	21.085	0.387	0.387	0.000	0.000	0.000	0.000
96	A	98	LYS	1	0.761	0.876	18.519	15.851	15.851	0.000	0.000	0.000	0.000
97	A	99	PHE	0	0.031	0.013	19.195	0.275	0.275	0.000	0.000	0.000	0.000
98	A	100	GLY	0	0.031	0.002	21.565	0.286	0.286	0.000	0.000	0.000	0.000
99	A	101	MET	0	-0.055	-0.032	25.022	0.414	0.414	0.000	0.000	0.000	0.000
100	A	102	GLU	-1	-0.872	-0.927	21.017	-13.969	-13.969	0.000	0.000	0.000	0.000
101	A	103	ASN	0	-0.085	-0.038	21.149	-0.046	-0.046	0.000	0.000	0.000	0.000
102	A	104	LEU	0	-0.103	-0.032	24.328	0.597	0.597	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ARG)