FMO DATABASE

FMODB ID: 1N29Z

Calculation Name: 2F4W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2F4W

Chain ID: A

ChEMBL ID:

UniProt ID: Q8N2K1

Base Structure: X-ray

Registration Date: 2023-09-20

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	147
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1466396.94948
FMO2-HF: Nuclear repulsion	1406696.035339
FMO2-HF: Total energy	-59700.914141
FMO2-MP2: Total energy	-59874.142269

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:12:THR)

Summations of interaction energy for fragment #1(A:12: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.
1.864	-8.529	30.467	-7.893	-12.182	-0.052

Interaction energy analysis for fragmet #1(A:12:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : 0.006

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	14	THR	0	0.019	-0.028	2.261	-1.518	-1.851	6.143	-1.775	-4.035	-0.014
4	A	15	GLN	0	0.012	-0.002	1.421	1.353	-9.059	24.315	-6.543	-7.360	-0.039
5	A	16	ARG	1	0.855	0.911	3.351	1.100	1.141	0.013	0.466	-0.521	0.001
6	A	17	LEU	0	0.000	0.017	4.992	0.454	0.454	0.000	0.000	0.000	0.000
7	A	18	LYS	1	0.973	0.976	5.696	1.273	1.273	0.000	0.000	0.000	0.000
8	A	19	GLN	0	-0.010	-0.003	6.989	0.113	0.113	0.000	0.000	0.000	0.000
9	A	20	ASP	-1	-0.790	-0.892	9.105	-0.157	-0.157	0.000	0.000	0.000	0.000
10	A	21	TYR	0	-0.092	-0.043	10.526	0.073	0.073	0.000	0.000	0.000	0.000
11	A	22	LEU	0	0.040	0.009	11.719	0.052	0.052	0.000	0.000	0.000	0.000
12	A	23	ARG	1	0.944	0.970	12.714	0.367	0.367	0.000	0.000	0.000	0.000
13	A	24	ILE	0	-0.018	0.000	15.042	0.043	0.043	0.000	0.000	0.000	0.000
14	A	25	LYS	1	0.834	0.911	16.473	0.190	0.190	0.000	0.000	0.000	0.000
15	A	26	LYS	1	0.905	0.957	17.935	0.305	0.305	0.000	0.000	0.000	0.000
16	A	27	ASP	-1	-0.991	-0.984	19.349	-0.152	-0.152	0.000	0.000	0.000	0.000
17	A	28	PRO	0	0.016	0.014	20.497	0.011	0.011	0.000	0.000	0.000	0.000
18	A	29	VAL	0	-0.007	-0.008	20.758	0.008	0.008	0.000	0.000	0.000	0.000
19	A	30	PRO	0	0.034	0.006	23.258	0.003	0.003	0.000	0.000	0.000	0.000
20	A	31	TYR	0	-0.022	-0.014	25.775	0.007	0.007	0.000	0.000	0.000	0.000
21	A	32	ILE	0	-0.017	0.016	20.714	0.012	0.012	0.000	0.000	0.000	0.000
22	A	33	CYS	0	0.000	0.019	21.556	-0.023	-0.023	0.000	0.000	0.000	0.000
23	A	34	ALA	0	-0.013	-0.029	16.882	0.023	0.023	0.000	0.000	0.000	0.000
24	A	35	GLU	-1	-0.723	-0.837	16.396	-0.185	-0.185	0.000	0.000	0.000	0.000
25	A	36	PRO	0	-0.082	-0.025	11.886	0.047	0.047	0.000	0.000	0.000	0.000
26	A	37	LEU	0	0.044	0.014	13.943	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	38	PRO	0	0.053	0.037	13.612	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	39	SER	0	0.011	0.007	14.618	-0.022	-0.022	0.000	0.000	0.000	0.000
29	A	40	ASN	0	-0.029	-0.035	10.693	0.094	0.094	0.000	0.000	0.000	0.000
30	A	41	ILE	0	0.049	0.032	6.414	-0.010	-0.010	0.000	0.000	0.000	0.000
31	A	42	LEU	0	-0.046	-0.035	6.001	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	43	GLU	-1	-0.822	-0.894	9.671	0.229	0.229	0.000	0.000	0.000	0.000
33	A	44	TRP	0	0.005	0.004	9.840	-0.060	-0.060	0.000	0.000	0.000	0.000
34	A	45	HIS	1	0.813	0.896	14.774	-0.039	-0.039	0.000	0.000	0.000	0.000
35	A	46	TYR	0	-0.029	-0.019	18.285	-0.025	-0.025	0.000	0.000	0.000	0.000
36	A	47	VAL	0	0.038	0.014	20.505	0.015	0.015	0.000	0.000	0.000	0.000
37	A	48	VAL	0	0.001	-0.002	24.115	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	49	ARG	1	0.955	0.997	26.162	0.031	0.031	0.000	0.000	0.000	0.000
39	A	50	GLY	0	-0.025	-0.033	29.554	0.002	0.002	0.000	0.000	0.000	0.000
40	A	51	PRO	0	-0.024	-0.012	30.964	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	52	GLU	-1	-0.839	-0.921	33.481	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	53	MET	0	-0.067	-0.040	36.921	0.002	0.002	0.000	0.000	0.000	0.000
43	A	54	THR	0	-0.017	-0.009	34.344	0.006	0.006	0.000	0.000	0.000	0.000
44	A	55	PRO	0	-0.052	-0.043	36.929	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	56	TYR	0	-0.007	-0.008	33.177	0.003	0.003	0.000	0.000	0.000	0.000
46	A	57	GLU	-1	-0.862	-0.885	34.760	0.003	0.003	0.000	0.000	0.000	0.000
47	A	58	GLY	0	0.008	-0.003	35.683	0.001	0.001	0.000	0.000	0.000	0.000
48	A	59	GLY	0	-0.027	-0.009	33.907	0.000	0.000	0.000	0.000	0.000	0.000
49	A	60	TYR	0	-0.047	-0.063	29.369	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	61	TYR	0	-0.005	-0.035	27.851	0.006	0.006	0.000	0.000	0.000	0.000
51	A	62	HIS	0	0.114	0.084	23.021	0.000	0.000	0.000	0.000	0.000	0.000
52	A	63	GLY	0	0.037	0.010	22.741	0.012	0.012	0.000	0.000	0.000	0.000
53	A	64	LYS	1	0.836	0.918	18.036	-0.182	-0.182	0.000	0.000	0.000	0.000
54	A	65	LEU	0	-0.019	-0.005	14.744	0.017	0.017	0.000	0.000	0.000	0.000
55	A	66	ILE	0	0.007	0.008	13.765	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	67	PHE	0	0.004	-0.013	9.252	0.024	0.024	0.000	0.000	0.000	0.000
57	A	68	PRO	0	0.003	0.023	9.618	0.025	0.025	0.000	0.000	0.000	0.000
58	A	69	ARG	1	1.000	0.981	4.315	-1.989	-1.895	-0.001	-0.005	-0.088	0.000
59	A	70	GLU	-1	-0.875	-0.947	4.882	2.200	2.264	-0.001	-0.001	-0.061	0.000
60	A	71	PHE	0	-0.040	0.007	6.708	0.196	0.196	0.000	0.000	0.000	0.000
61	A	72	PRO	0	0.024	-0.002	4.770	0.363	0.410	-0.001	-0.028	-0.019	0.000
62	A	73	PHE	0	0.000	-0.017	4.875	-0.652	-0.546	-0.001	-0.007	-0.098	0.000
63	A	74	LYS	1	0.924	0.965	9.484	-1.174	-1.174	0.000	0.000	0.000	0.000
64	A	75	PRO	0	0.024	0.024	10.754	0.038	0.038	0.000	0.000	0.000	0.000
65	A	76	PRO	0	-0.009	-0.008	12.991	0.060	0.060	0.000	0.000	0.000	0.000
66	A	77	SER	0	-0.042	-0.003	14.025	-0.020	-0.020	0.000	0.000	0.000	0.000
67	A	78	ILE	0	0.044	0.011	17.149	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	79	TYR	0	0.021	0.009	18.393	0.018	0.018	0.000	0.000	0.000	0.000
69	A	80	MET	0	0.035	0.025	22.298	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	81	ILE	0	-0.028	-0.012	22.597	0.011	0.011	0.000	0.000	0.000	0.000
71	A	82	THR	0	0.015	0.032	26.513	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	83	PRO	0	-0.007	0.000	29.467	0.006	0.006	0.000	0.000	0.000	0.000
73	A	84	ASN	0	0.086	0.028	29.998	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	85	GLY	0	0.025	0.015	32.938	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	86	ARG	1	0.789	0.907	30.886	-0.085	-0.085	0.000	0.000	0.000	0.000
76	A	87	PHE	0	0.036	-0.004	27.290	0.008	0.008	0.000	0.000	0.000	0.000
77	A	88	LYS	1	0.901	0.946	30.266	-0.109	-0.109	0.000	0.000	0.000	0.000
78	A	89	CYS	0	-0.014	-0.013	28.284	0.006	0.006	0.000	0.000	0.000	0.000
79	A	90	ASN	0	-0.054	-0.037	25.259	0.007	0.007	0.000	0.000	0.000	0.000
80	A	91	THR	0	-0.019	-0.002	25.505	0.018	0.018	0.000	0.000	0.000	0.000
81	A	92	ARG	1	0.929	0.945	19.089	-0.341	-0.341	0.000	0.000	0.000	0.000
82	A	93	LEU	0	0.007	0.025	22.700	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	94	CYS	0	-0.046	-0.010	22.138	0.025	0.025	0.000	0.000	0.000	0.000
84	A	105	TRP	0	0.014	-0.010	11.861	-0.078	-0.078	0.000	0.000	0.000	0.000
85	A	106	ASN	0	0.049	0.036	14.274	0.073	0.073	0.000	0.000	0.000	0.000
86	A	107	PRO	0	0.017	0.014	9.435	-0.038	-0.038	0.000	0.000	0.000	0.000
87	A	108	ALA	0	-0.006	-0.012	9.961	-0.057	-0.057	0.000	0.000	0.000	0.000
88	A	109	TRP	0	-0.031	-0.008	12.207	-0.091	-0.091	0.000	0.000	0.000	0.000
89	A	110	SER	0	0.034	0.012	12.080	0.048	0.048	0.000	0.000	0.000	0.000
90	A	111	VAL	0	0.024	-0.009	11.390	0.057	0.057	0.000	0.000	0.000	0.000
91	A	112	SER	0	0.015	0.012	14.135	0.019	0.019	0.000	0.000	0.000	0.000
92	A	113	THR	0	0.003	0.005	16.710	0.017	0.017	0.000	0.000	0.000	0.000
93	A	114	ILE	0	-0.006	-0.003	14.025	0.027	0.027	0.000	0.000	0.000	0.000
94	A	115	LEU	0	-0.015	0.004	17.204	0.013	0.013	0.000	0.000	0.000	0.000
95	A	116	THR	0	0.052	0.023	20.082	0.001	0.001	0.000	0.000	0.000	0.000
96	A	117	GLY	0	-0.001	-0.004	21.527	0.003	0.003	0.000	0.000	0.000	0.000
97	A	118	LEU	0	-0.014	-0.007	21.586	0.006	0.006	0.000	0.000	0.000	0.000
98	A	119	LEU	0	0.031	0.006	23.587	0.002	0.002	0.000	0.000	0.000	0.000
99	A	120	SER	0	-0.021	-0.005	26.084	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	121	PHE	0	0.038	0.016	25.740	0.003	0.003	0.000	0.000	0.000	0.000
101	A	122	MET	0	-0.086	-0.026	27.774	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	123	VAL	0	-0.007	-0.009	29.472	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	124	GLU	-1	-0.924	-0.934	30.810	0.074	0.074	0.000	0.000	0.000	0.000
104	A	125	LYS	1	0.927	0.935	33.683	-0.052	-0.052	0.000	0.000	0.000	0.000
105	A	126	GLY	0	0.011	0.031	33.634	0.002	0.002	0.000	0.000	0.000	0.000
106	A	127	PRO	0	0.052	0.030	32.956	0.001	0.001	0.000	0.000	0.000	0.000
107	A	128	THR	0	0.000	-0.018	26.996	0.007	0.007	0.000	0.000	0.000	0.000
108	A	129	LEU	0	0.015	0.013	24.185	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	130	GLY	0	0.040	0.014	27.086	0.003	0.003	0.000	0.000	0.000	0.000
110	A	131	SER	0	-0.038	-0.005	28.726	-0.011	-0.011	0.000	0.000	0.000	0.000
111	A	132	ILE	0	-0.043	-0.030	31.519	0.003	0.003	0.000	0.000	0.000	0.000
112	A	133	GLU	-1	-0.919	-0.945	34.942	0.073	0.073	0.000	0.000	0.000	0.000
113	A	134	THR	0	-0.070	-0.045	37.385	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	135	SER	0	0.028	0.016	39.889	0.000	0.000	0.000	0.000	0.000	0.000
115	A	136	ASP	-1	-0.838	-0.942	40.535	0.040	0.040	0.000	0.000	0.000	0.000
116	A	137	PHE	0	0.025	-0.004	41.435	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	138	THR	0	-0.014	0.008	39.924	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	139	LYS	1	0.916	0.971	35.441	-0.060	-0.060	0.000	0.000	0.000	0.000
119	A	140	ARG	1	1.018	1.006	37.811	-0.026	-0.026	0.000	0.000	0.000	0.000
120	A	141	GLN	0	-0.002	0.012	40.165	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	142	LEU	0	-0.017	-0.020	35.678	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	143	ALA	0	0.012	0.028	35.441	0.000	0.000	0.000	0.000	0.000	0.000
123	A	144	VAL	0	0.034	0.017	36.524	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	145	GLN	0	-0.054	-0.042	37.645	0.002	0.002	0.000	0.000	0.000	0.000
125	A	146	SER	0	-0.072	-0.031	32.401	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	147	LEU	0	0.066	0.041	33.290	0.000	0.000	0.000	0.000	0.000	0.000
127	A	148	ALA	0	0.033	0.008	34.373	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	149	PHE	0	-0.058	-0.034	29.574	0.002	0.002	0.000	0.000	0.000	0.000
129	A	150	ASN	0	0.012	-0.016	29.498	0.009	0.009	0.000	0.000	0.000	0.000
130	A	151	LEU	0	0.010	0.008	30.408	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	152	LYS	1	0.885	0.949	32.883	-0.030	-0.030	0.000	0.000	0.000	0.000
132	A	153	ASP	-1	-0.885	-0.940	27.100	0.050	0.050	0.000	0.000	0.000	0.000
133	A	154	LYN	0	0.083	0.025	28.028	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	155	VAL	0	0.010	0.015	22.102	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	156	PHE	0	-0.046	-0.017	23.930	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	157	CYS	0	-0.047	-0.047	25.528	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	158	GLU	-1	-0.963	-0.963	23.051	-0.029	-0.029	0.000	0.000	0.000	0.000
138	A	159	LEU	0	-0.064	-0.036	19.063	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	160	PHE	0	-0.037	-0.032	20.352	-0.014	-0.014	0.000	0.000	0.000	0.000
140	A	161	PRO	0	0.051	0.025	24.092	0.007	0.007	0.000	0.000	0.000	0.000
141	A	162	GLU	-1	-0.859	-0.936	26.473	-0.078	-0.078	0.000	0.000	0.000	0.000
142	A	163	VAL	0	-0.026	-0.013	25.938	0.005	0.005	0.000	0.000	0.000	0.000
143	A	164	VAL	0	-0.055	-0.013	28.651	0.008	0.008	0.000	0.000	0.000	0.000
144	A	165	GLU	-1	-0.950	-0.973	30.859	-0.049	-0.049	0.000	0.000	0.000	0.000
145	A	166	GLU	-1	-0.868	-0.910	30.043	-0.031	-0.031	0.000	0.000	0.000	0.000
146	A	167	ILE	0	-0.097	-0.045	30.691	0.005	0.005	0.000	0.000	0.000	0.000
147	A	168	LYS	1	0.922	0.970	34.237	0.020	0.020	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:THR)