FMO DATABASE

FMODB ID: LZN19

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	OptH
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	-760761.791259
FMO2-HF: Nuclear repulsion	719345.761885
FMO2-HF: Total energy	-41416.029374
FMO2-MP2: Total energy	-41536.093288

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.
-4.495	-2.829	-0.004	-0.738	-0.925	-0.001

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 : 0.973 / q_NPA : 0.964

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	0.065	0.048	3.667	-0.912	0.754	-0.004	-0.738	-0.925	-0.001
4	A	6	SER	0	0.022	-0.016	6.473	0.331	0.331	0.000	0.000	0.000	0.000
5	A	7	ASP	-1	-0.844	-0.913	9.631	-21.820	-21.820	0.000	0.000	0.000	0.000
6	A	8	GLU	-1	-0.933	-0.986	12.140	-17.948	-17.948	0.000	0.000	0.000	0.000
7	A	9	GLU	-1	-1.025	-1.006	10.287	-24.053	-24.053	0.000	0.000	0.000	0.000
8	A	10	CYM	-1	-0.851	-0.834	9.718	-29.189	-29.189	0.000	0.000	0.000	0.000
9	A	11	PRO	0	-0.024	-0.023	9.153	2.351	2.351	0.000	0.000	0.000	0.000
10	A	12	VAL	0	0.048	0.003	9.364	1.820	1.820	0.000	0.000	0.000	0.000
11	A	13	ARG	1	0.936	0.933	12.118	20.562	20.562	0.000	0.000	0.000	0.000
12	A	14	LYS	1	0.940	0.956	14.070	19.955	19.955	0.000	0.000	0.000	0.000
13	A	15	SER	0	-0.036	-0.015	14.892	1.482	1.482	0.000	0.000	0.000	0.000
14	A	16	MET	0	0.003	0.007	15.531	0.999	0.999	0.000	0.000	0.000	0.000
15	A	17	GLN	0	-0.047	-0.020	18.114	0.697	0.697	0.000	0.000	0.000	0.000
16	A	18	ILE	0	-0.074	-0.034	20.379	0.922	0.922	0.000	0.000	0.000	0.000
17	A	19	PHE	0	0.016	-0.025	17.754	0.668	0.668	0.000	0.000	0.000	0.000
18	A	20	ALA	0	0.021	0.024	21.344	0.183	0.183	0.000	0.000	0.000	0.000
19	A	21	GLY	0	0.001	0.021	22.401	0.348	0.348	0.000	0.000	0.000	0.000
20	A	22	LYS	1	0.951	0.970	25.372	9.715	9.715	0.000	0.000	0.000	0.000
21	A	23	TRP	0	0.026	-0.036	27.856	0.047	0.047	0.000	0.000	0.000	0.000
22	A	24	THR	0	-0.004	-0.009	24.653	0.090	0.090	0.000	0.000	0.000	0.000
23	A	25	LEU	0	0.048	0.012	20.585	0.208	0.208	0.000	0.000	0.000	0.000
24	A	26	LEU	0	0.047	0.024	25.158	0.151	0.151	0.000	0.000	0.000	0.000
25	A	27	ILE	0	-0.008	-0.004	28.387	0.316	0.316	0.000	0.000	0.000	0.000
26	A	28	ILE	0	-0.003	0.004	24.610	0.260	0.260	0.000	0.000	0.000	0.000
27	A	29	PHE	0	0.035	0.024	26.733	0.183	0.183	0.000	0.000	0.000	0.000
28	A	30	GLN	0	0.032	0.023	28.199	0.409	0.409	0.000	0.000	0.000	0.000
29	A	31	ILE	0	-0.034	0.001	31.175	0.337	0.337	0.000	0.000	0.000	0.000
30	A	32	ASN	0	-0.014	-0.016	29.054	0.198	0.198	0.000	0.000	0.000	0.000
31	A	33	ARG	1	0.995	0.984	25.706	11.052	11.052	0.000	0.000	0.000	0.000
32	A	34	ARG	1	0.858	0.937	31.928	8.922	8.922	0.000	0.000	0.000	0.000
33	A	35	ILE	0	-0.045	-0.024	34.977	-0.189	-0.189	0.000	0.000	0.000	0.000
34	A	36	ILE	0	-0.019	0.003	35.686	0.109	0.109	0.000	0.000	0.000	0.000
35	A	37	ARG	1	0.975	0.982	38.633	6.911	6.911	0.000	0.000	0.000	0.000
36	A	38	TYR	0	-0.002	-0.003	39.401	-0.025	-0.025	0.000	0.000	0.000	0.000
37	A	39	GLY	0	-0.033	-0.023	40.379	-0.065	-0.065	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.804	-0.898	40.310	-7.514	-7.514	0.000	0.000	0.000	0.000
39	A	41	LEU	0	0.029	0.014	33.837	-0.075	-0.075	0.000	0.000	0.000	0.000
40	A	42	LYS	1	0.912	0.956	37.173	7.291	7.291	0.000	0.000	0.000	0.000
41	A	43	ARG	1	0.933	0.956	39.331	7.013	7.013	0.000	0.000	0.000	0.000
42	A	44	ALA	0	0.000	0.017	36.214	0.013	0.013	0.000	0.000	0.000	0.000
43	A	45	ILE	0	-0.028	-0.003	32.793	-0.264	-0.264	0.000	0.000	0.000	0.000
44	A	46	PRO	0	0.030	0.010	35.902	0.107	0.107	0.000	0.000	0.000	0.000
45	A	47	GLY	0	0.023	0.013	37.081	-0.164	-0.164	0.000	0.000	0.000	0.000
46	A	48	ILE	0	-0.023	0.019	33.709	-0.077	-0.077	0.000	0.000	0.000	0.000
47	A	49	SER	0	-0.012	-0.021	37.316	0.212	0.212	0.000	0.000	0.000	0.000
48	A	50	GLU	-1	-0.906	-0.973	38.695	-7.263	-7.263	0.000	0.000	0.000	0.000
49	A	51	LYS	1	0.989	0.987	37.403	8.155	8.155	0.000	0.000	0.000	0.000
50	A	52	MET	0	0.006	0.027	34.702	-0.226	-0.226	0.000	0.000	0.000	0.000
51	A	53	LEU	0	0.033	0.014	34.655	-0.231	-0.231	0.000	0.000	0.000	0.000
52	A	54	ILE	0	-0.043	-0.007	35.621	-0.150	-0.150	0.000	0.000	0.000	0.000
53	A	55	ASP	-1	-0.856	-0.937	34.337	-8.635	-8.635	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.863	-0.907	28.604	-10.953	-10.953	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.006	-0.007	31.467	-0.211	-0.211	0.000	0.000	0.000	0.000
56	A	58	LYS	1	0.929	0.970	33.363	8.487	8.487	0.000	0.000	0.000	0.000
57	A	59	PHE	0	-0.008	0.002	25.285	-0.046	-0.046	0.000	0.000	0.000	0.000
58	A	60	LEU	0	0.030	0.000	26.851	-0.263	-0.263	0.000	0.000	0.000	0.000
59	A	61	CYS	0	-0.071	-0.031	29.390	-0.044	-0.044	0.000	0.000	0.000	0.000
60	A	62	GLY	0	-0.024	0.000	31.157	-0.025	-0.025	0.000	0.000	0.000	0.000
61	A	63	LYS	1	0.910	0.958	24.504	11.992	11.992	0.000	0.000	0.000	0.000
62	A	64	GLY	0	0.023	0.028	26.344	-0.368	-0.368	0.000	0.000	0.000	0.000
63	A	65	LEU	0	0.000	0.007	23.518	-0.130	-0.130	0.000	0.000	0.000	0.000
64	A	66	ILE	0	-0.011	-0.004	27.510	0.065	0.065	0.000	0.000	0.000	0.000
65	A	67	LYS	1	0.922	0.961	31.044	9.254	9.254	0.000	0.000	0.000	0.000
66	A	68	LYS	1	0.980	0.989	34.457	7.945	7.945	0.000	0.000	0.000	0.000
67	A	69	LYS	1	0.931	0.968	37.666	7.859	7.859	0.000	0.000	0.000	0.000
68	A	70	GLN	0	0.025	0.000	40.972	0.090	0.090	0.000	0.000	0.000	0.000
69	A	71	TYR	0	0.020	0.015	43.256	0.018	0.018	0.000	0.000	0.000	0.000
70	A	72	PRO	0	-0.020	-0.005	47.554	0.030	0.030	0.000	0.000	0.000	0.000
71	A	73	GLU	-1	-0.864	-0.936	50.438	-6.147	-6.147	0.000	0.000	0.000	0.000
72	A	74	VAL	0	-0.027	-0.001	52.894	-0.026	-0.026	0.000	0.000	0.000	0.000
73	A	75	PRO	0	0.012	0.001	51.876	0.043	0.043	0.000	0.000	0.000	0.000
74	A	76	PRO	0	0.064	0.037	49.174	-0.084	-0.084	0.000	0.000	0.000	0.000
75	A	77	ARG	1	0.803	0.893	45.227	6.678	6.678	0.000	0.000	0.000	0.000
76	A	78	VAL	0	-0.021	-0.011	41.121	-0.033	-0.033	0.000	0.000	0.000	0.000
77	A	79	GLU	-1	-0.877	-0.954	40.160	-7.347	-7.347	0.000	0.000	0.000	0.000
78	A	80	TYR	0	-0.008	-0.026	34.884	-0.036	-0.036	0.000	0.000	0.000	0.000
79	A	81	SER	0	0.034	0.019	34.158	0.054	0.054	0.000	0.000	0.000	0.000
80	A	82	LEU	0	0.039	0.035	27.299	-0.052	-0.052	0.000	0.000	0.000	0.000
81	A	83	THR	0	-0.067	-0.048	28.214	0.188	0.188	0.000	0.000	0.000	0.000
82	A	84	PRO	0	0.080	0.023	27.307	-0.171	-0.171	0.000	0.000	0.000	0.000
83	A	85	LEU	0	-0.056	-0.014	21.811	-0.426	-0.426	0.000	0.000	0.000	0.000
84	A	86	GLY	0	0.072	0.017	23.492	-0.506	-0.506	0.000	0.000	0.000	0.000
85	A	87	GLU	-1	-0.945	-0.977	24.844	-10.726	-10.726	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.908	0.956	20.416	13.512	13.512	0.000	0.000	0.000	0.000
87	A	89	VAL	0	-0.004	-0.003	20.003	-0.767	-0.767	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.027	-0.016	21.239	-0.181	-0.181	0.000	0.000	0.000	0.000
89	A	91	PRO	0	0.042	0.029	18.407	0.044	0.044	0.000	0.000	0.000	0.000
90	A	92	ILE	0	0.000	0.011	16.419	-0.397	-0.397	0.000	0.000	0.000	0.000
91	A	93	ILE	0	-0.019	-0.021	18.577	0.008	0.008	0.000	0.000	0.000	0.000
92	A	94	ASP	-1	-0.903	-0.944	21.328	-12.334	-12.334	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.947	-0.971	16.443	-16.920	-16.920	0.000	0.000	0.000	0.000
94	A	96	ILE	0	-0.061	-0.028	19.363	0.083	0.083	0.000	0.000	0.000	0.000
95	A	97	ALA	0	-0.020	-0.007	21.145	0.375	0.375	0.000	0.000	0.000	0.000
96	A	98	LYS	1	0.962	0.983	18.954	15.398	15.398	0.000	0.000	0.000	0.000
97	A	99	PHE	0	0.003	-0.002	19.293	0.193	0.193	0.000	0.000	0.000	0.000
98	A	100	GLY	0	-0.002	-0.010	21.979	0.292	0.292	0.000	0.000	0.000	0.000
99	A	101	MET	0	-0.060	-0.045	25.375	0.431	0.431	0.000	0.000	0.000	0.000
100	A	102	GLU	-1	-0.948	-0.963	22.328	-13.037	-13.037	0.000	0.000	0.000	0.000
101	A	103	ASN	0	-0.053	-0.017	21.738	0.203	0.203	0.000	0.000	0.000	0.000
102	A	104	LEU	0	-0.082	-0.017	24.904	0.276	0.276	0.000	0.000	0.000	0.000

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