FMO DATABASE

FMODB ID: 94832

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	OptHSide
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	-762182.228272
FMO2-HF: Nuclear repulsion	720765.291052
FMO2-HF: Total energy	-41416.93722
FMO2-MP2: Total energy	-41537.070158

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.
-3.062	-0.92800000000003	-0.013	-1.058	-1.062	0.003

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 : 0.987 / q_NPA : 0.983

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	5	ILE	0	0.046	0.032	3.785	-1.385	0.749	-0.013	-1.058	-1.062	0.003
4	A	6	SER	0	0.028	-0.041	6.550	0.206	0.206	0.000	0.000	0.000	0.000
5	A	7	ASP	-1	-0.815	-0.908	9.691	-23.044	-23.044	0.000	0.000	0.000	0.000
6	A	8	GLU	-1	-0.799	-0.921	12.140	-17.884	-17.884	0.000	0.000	0.000	0.000
7	A	9	GLU	-1	-0.918	-0.943	10.388	-23.951	-23.951	0.000	0.000	0.000	0.000
8	A	10	CYM	-1	-0.810	-0.782	10.008	-28.661	-28.661	0.000	0.000	0.000	0.000
9	A	11	PRO	0	-0.019	-0.020	9.580	2.291	2.291	0.000	0.000	0.000	0.000
10	A	12	VAL	0	0.072	0.024	9.852	1.770	1.770	0.000	0.000	0.000	0.000
11	A	13	ARG	1	0.842	0.872	12.469	20.591	20.591	0.000	0.000	0.000	0.000
12	A	14	LYS	1	0.844	0.921	13.593	22.008	22.008	0.000	0.000	0.000	0.000
13	A	15	SER	0	-0.039	-0.026	15.040	1.410	1.410	0.000	0.000	0.000	0.000
14	A	16	MET	0	0.006	0.007	16.077	0.967	0.967	0.000	0.000	0.000	0.000
15	A	17	GLN	0	-0.041	-0.016	18.662	0.699	0.699	0.000	0.000	0.000	0.000
16	A	18	ILE	0	-0.087	-0.043	20.881	0.950	0.950	0.000	0.000	0.000	0.000
17	A	19	PHE	0	0.024	-0.023	18.308	0.672	0.672	0.000	0.000	0.000	0.000
18	A	20	ALA	0	0.024	0.027	21.442	0.168	0.168	0.000	0.000	0.000	0.000
19	A	21	GLY	0	0.001	0.020	22.839	0.340	0.340	0.000	0.000	0.000	0.000
20	A	22	LYS	1	0.947	0.971	26.092	9.743	9.743	0.000	0.000	0.000	0.000
21	A	23	TRP	0	0.003	-0.055	28.423	0.065	0.065	0.000	0.000	0.000	0.000
22	A	24	THR	0	-0.017	-0.014	25.540	0.060	0.060	0.000	0.000	0.000	0.000
23	A	25	LEU	0	0.043	0.010	21.238	0.203	0.203	0.000	0.000	0.000	0.000
24	A	26	LEU	0	0.033	0.024	25.739	0.147	0.147	0.000	0.000	0.000	0.000
25	A	27	ILE	0	0.013	-0.004	28.997	0.320	0.320	0.000	0.000	0.000	0.000
26	A	28	ILE	0	-0.007	0.001	25.111	0.266	0.266	0.000	0.000	0.000	0.000
27	A	29	PHE	0	0.038	0.025	27.240	0.177	0.177	0.000	0.000	0.000	0.000
28	A	30	GLN	0	0.037	0.021	28.678	0.338	0.338	0.000	0.000	0.000	0.000
29	A	31	ILE	0	-0.052	-0.014	31.563	0.337	0.337	0.000	0.000	0.000	0.000
30	A	32	ASN	0	-0.014	-0.013	29.261	0.233	0.233	0.000	0.000	0.000	0.000
31	A	33	ARG	1	0.925	0.938	25.441	11.239	11.239	0.000	0.000	0.000	0.000
32	A	34	ARG	1	0.869	0.951	32.158	8.955	8.955	0.000	0.000	0.000	0.000
33	A	35	ILE	0	-0.043	-0.027	35.248	-0.176	-0.176	0.000	0.000	0.000	0.000
34	A	36	ILE	0	-0.014	0.009	36.012	0.119	0.119	0.000	0.000	0.000	0.000
35	A	37	ARG	1	0.921	0.954	39.000	6.789	6.789	0.000	0.000	0.000	0.000
36	A	38	TYR	0	0.044	0.010	39.743	-0.034	-0.034	0.000	0.000	0.000	0.000
37	A	39	GLY	0	-0.010	-0.009	40.887	-0.076	-0.076	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.862	-0.932	41.005	-7.559	-7.559	0.000	0.000	0.000	0.000
39	A	41	LEU	0	0.021	0.003	34.371	-0.079	-0.079	0.000	0.000	0.000	0.000
40	A	42	LYS	1	0.843	0.898	37.738	7.311	7.311	0.000	0.000	0.000	0.000
41	A	43	ARG	1	0.924	0.961	39.953	7.064	7.064	0.000	0.000	0.000	0.000
42	A	44	ALA	0	-0.006	0.012	36.779	0.003	0.003	0.000	0.000	0.000	0.000
43	A	45	ILE	0	-0.032	-0.004	32.813	-0.262	-0.262	0.000	0.000	0.000	0.000
44	A	46	PRO	0	0.036	0.012	36.548	0.099	0.099	0.000	0.000	0.000	0.000
45	A	47	GLY	0	0.022	0.014	37.813	-0.170	-0.170	0.000	0.000	0.000	0.000
46	A	48	ILE	0	-0.030	0.012	34.311	-0.085	-0.085	0.000	0.000	0.000	0.000
47	A	49	SER	0	0.010	-0.006	38.018	0.197	0.197	0.000	0.000	0.000	0.000
48	A	50	GLU	-1	-0.847	-0.933	39.347	-7.313	-7.313	0.000	0.000	0.000	0.000
49	A	51	LYS	1	0.912	0.923	37.312	8.252	8.252	0.000	0.000	0.000	0.000
50	A	52	MET	0	0.029	0.053	35.351	-0.224	-0.224	0.000	0.000	0.000	0.000
51	A	53	LEU	0	0.029	0.025	35.269	-0.223	-0.223	0.000	0.000	0.000	0.000
52	A	54	ILE	0	-0.034	-0.010	36.162	-0.144	-0.144	0.000	0.000	0.000	0.000
53	A	55	ASP	-1	-0.818	-0.895	34.849	-8.675	-8.675	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.824	-0.891	29.108	-11.070	-11.070	0.000	0.000	0.000	0.000
55	A	57	LEU	0	0.010	0.003	31.954	-0.211	-0.211	0.000	0.000	0.000	0.000
56	A	58	LYS	1	0.936	0.974	33.769	8.537	8.537	0.000	0.000	0.000	0.000
57	A	59	PHE	0	-0.004	0.002	25.822	-0.014	-0.014	0.000	0.000	0.000	0.000
58	A	60	LEU	0	0.034	0.005	27.455	-0.253	-0.253	0.000	0.000	0.000	0.000
59	A	61	CYS	0	-0.091	-0.045	29.707	-0.045	-0.045	0.000	0.000	0.000	0.000
60	A	62	GLY	0	-0.009	0.006	31.449	-0.024	-0.024	0.000	0.000	0.000	0.000
61	A	63	LYS	1	0.901	0.959	24.579	12.138	12.138	0.000	0.000	0.000	0.000
62	A	64	GLY	0	0.029	0.032	26.562	-0.365	-0.365	0.000	0.000	0.000	0.000
63	A	65	LEU	0	-0.001	0.004	23.825	-0.134	-0.134	0.000	0.000	0.000	0.000
64	A	66	ILE	0	-0.021	-0.016	27.765	0.066	0.066	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.902	0.956	31.315	9.325	9.325	0.000	0.000	0.000	0.000
66	A	68	LYS	1	0.935	0.958	34.674	8.205	8.205	0.000	0.000	0.000	0.000
67	A	69	LYS	1	0.897	0.943	37.934	7.629	7.629	0.000	0.000	0.000	0.000
68	A	70	GLN	0	0.018	0.002	41.202	0.080	0.080	0.000	0.000	0.000	0.000
69	A	71	TYR	0	-0.013	-0.029	43.478	0.000	0.000	0.000	0.000	0.000	0.000
70	A	72	PRO	0	-0.018	-0.003	47.806	0.032	0.032	0.000	0.000	0.000	0.000
71	A	73	GLU	-1	-0.794	-0.875	50.499	-6.243	-6.243	0.000	0.000	0.000	0.000
72	A	74	VAL	0	-0.014	0.007	53.171	-0.030	-0.030	0.000	0.000	0.000	0.000
73	A	75	PRO	0	0.011	0.000	52.192	0.042	0.042	0.000	0.000	0.000	0.000
74	A	76	PRO	0	0.071	0.041	49.528	-0.087	-0.087	0.000	0.000	0.000	0.000
75	A	77	ARG	1	0.778	0.844	45.853	6.630	6.630	0.000	0.000	0.000	0.000
76	A	78	VAL	0	-0.026	-0.001	41.487	-0.036	-0.036	0.000	0.000	0.000	0.000
77	A	79	GLU	-1	-0.805	-0.874	40.487	-7.335	-7.335	0.000	0.000	0.000	0.000
78	A	80	TYR	0	0.019	-0.009	35.271	-0.020	-0.020	0.000	0.000	0.000	0.000
79	A	81	SER	0	0.069	0.028	33.727	0.129	0.129	0.000	0.000	0.000	0.000
80	A	82	LEU	0	0.021	0.042	27.601	-0.041	-0.041	0.000	0.000	0.000	0.000
81	A	83	THR	0	-0.069	-0.050	28.282	0.203	0.203	0.000	0.000	0.000	0.000
82	A	84	PRO	0	0.091	0.026	27.278	-0.187	-0.187	0.000	0.000	0.000	0.000
83	A	85	LEU	0	-0.040	-0.013	21.938	-0.424	-0.424	0.000	0.000	0.000	0.000
84	A	86	GLY	0	0.064	0.018	23.650	-0.504	-0.504	0.000	0.000	0.000	0.000
85	A	87	GLU	-1	-0.885	-0.934	25.104	-10.827	-10.827	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.908	0.959	20.451	13.371	13.371	0.000	0.000	0.000	0.000
87	A	89	VAL	0	-0.005	-0.005	20.207	-0.774	-0.774	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.034	-0.018	21.615	-0.202	-0.202	0.000	0.000	0.000	0.000
89	A	91	PRO	0	0.047	0.034	18.673	0.010	0.010	0.000	0.000	0.000	0.000
90	A	92	ILE	0	-0.015	-0.001	17.014	-0.438	-0.438	0.000	0.000	0.000	0.000
91	A	93	ILE	0	-0.008	-0.013	19.020	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	94	ASP	-1	-0.900	-0.946	21.597	-12.469	-12.469	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.839	-0.912	16.517	-16.551	-16.551	0.000	0.000	0.000	0.000
94	A	96	ILE	0	-0.058	-0.022	19.616	0.062	0.062	0.000	0.000	0.000	0.000
95	A	97	ALA	0	-0.020	-0.007	21.456	0.367	0.367	0.000	0.000	0.000	0.000
96	A	98	LYS	1	0.854	0.922	17.892	16.288	16.288	0.000	0.000	0.000	0.000
97	A	99	PHE	0	0.020	0.009	19.631	0.207	0.207	0.000	0.000	0.000	0.000
98	A	100	GLY	0	0.015	-0.004	21.882	0.306	0.306	0.000	0.000	0.000	0.000
99	A	101	MET	0	-0.057	-0.041	25.410	0.444	0.444	0.000	0.000	0.000	0.000
100	A	102	GLU	-1	-0.943	-0.963	21.733	-13.473	-13.473	0.000	0.000	0.000	0.000
101	A	103	ASN	0	-0.075	-0.031	21.640	0.063	0.063	0.000	0.000	0.000	0.000
102	A	104	LEU	0	-0.095	-0.023	24.943	0.530	0.530	0.000	0.000	0.000	0.000

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