FMO DATABASE

FMODB ID: YZ9G2

Calculation Name: 1F3V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1F3V

Chain ID: A

ChEMBL ID:

UniProt ID: Q15628

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	158
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1534819.71525
FMO2-HF: Nuclear repulsion	1472977.013085
FMO2-HF: Total energy	-61842.702165
FMO2-MP2: Total energy	-62022.242637

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:8:HIS)

Summations of interaction energy for fragment #1(A:8:HIS)

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.
-9.834	-5.762	0.041	-1.54	-2.575	0.001

Interaction energy analysis for fragmet #1(A:8:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.059 / q_NPA : -0.058

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	10	GLU	-1	-0.917	-0.953	3.301	-5.208	-1.998	0.041	-1.402	-1.849	0.001
4	A	11	TRP	0	-0.034	-0.008	4.078	-0.448	0.058	0.002	-0.110	-0.399	0.000
5	A	12	VAL	0	0.030	0.007	3.951	-1.825	-1.629	-0.001	-0.015	-0.180	0.000
6	A	13	GLY	0	0.040	0.022	6.109	0.776	0.776	0.000	0.000	0.000	0.000
7	A	14	SER	0	-0.059	-0.038	8.511	-0.400	-0.400	0.000	0.000	0.000	0.000
8	A	15	ALA	0	0.010	-0.002	11.675	0.206	0.206	0.000	0.000	0.000	0.000
9	A	16	TYR	0	-0.028	-0.010	15.233	-0.119	-0.119	0.000	0.000	0.000	0.000
10	A	17	LEU	0	-0.004	-0.005	18.678	0.072	0.072	0.000	0.000	0.000	0.000
11	A	18	PHE	0	-0.016	-0.008	21.522	-0.051	-0.051	0.000	0.000	0.000	0.000
12	A	19	VAL	0	-0.006	-0.014	24.957	0.029	0.029	0.000	0.000	0.000	0.000
13	A	20	GLU	-1	-0.830	-0.931	27.832	0.035	0.035	0.000	0.000	0.000	0.000
14	A	21	SER	0	0.008	0.003	31.474	0.013	0.013	0.000	0.000	0.000	0.000
15	A	22	SER	0	0.002	0.007	35.012	0.006	0.006	0.000	0.000	0.000	0.000
16	A	23	LEU	0	-0.030	-0.012	37.959	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	24	ASP	-1	-0.863	-0.941	39.957	0.019	0.019	0.000	0.000	0.000	0.000
18	A	25	LYS	1	0.972	0.971	40.730	0.025	0.025	0.000	0.000	0.000	0.000
19	A	26	VAL	0	-0.105	-0.014	36.553	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	27	VAL	0	0.027	0.003	35.801	0.003	0.003	0.000	0.000	0.000	0.000
21	A	28	LEU	0	0.044	0.015	30.705	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	29	SER	0	-0.012	0.024	32.039	-0.017	-0.017	0.000	0.000	0.000	0.000
23	A	30	ASP	-1	-0.897	-0.951	33.104	-0.078	-0.078	0.000	0.000	0.000	0.000
24	A	31	ALA	0	-0.030	-0.013	34.485	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	32	TYR	0	-0.010	-0.013	26.732	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	33	ALA	0	-0.029	-0.028	32.644	-0.016	-0.016	0.000	0.000	0.000	0.000
27	A	34	HIS	0	0.037	0.047	34.317	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	35	PRO	0	0.043	0.005	36.061	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	36	GLN	0	-0.024	-0.004	36.947	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	37	GLN	0	-0.049	-0.029	36.192	0.014	0.014	0.000	0.000	0.000	0.000
31	A	38	LYS	1	0.883	0.931	29.439	0.233	0.233	0.000	0.000	0.000	0.000
32	A	39	VAL	0	0.045	0.022	31.161	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	40	ALA	0	-0.012	0.000	31.470	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	41	VAL	0	0.026	0.007	29.461	0.010	0.010	0.000	0.000	0.000	0.000
35	A	42	TYR	0	-0.034	-0.047	23.953	0.004	0.004	0.000	0.000	0.000	0.000
36	A	43	ARG	1	0.967	0.970	27.338	0.132	0.132	0.000	0.000	0.000	0.000
37	A	44	ALA	0	-0.009	-0.004	28.973	0.010	0.010	0.000	0.000	0.000	0.000
38	A	45	LEU	0	0.005	-0.004	25.096	0.023	0.023	0.000	0.000	0.000	0.000
39	A	46	GLN	0	-0.018	-0.018	23.595	0.038	0.038	0.000	0.000	0.000	0.000
40	A	47	ALA	0	-0.023	-0.010	24.907	0.011	0.011	0.000	0.000	0.000	0.000
41	A	48	ALA	0	0.014	0.010	26.917	0.022	0.022	0.000	0.000	0.000	0.000
42	A	49	LEU	0	0.000	-0.006	20.574	0.040	0.040	0.000	0.000	0.000	0.000
43	A	50	ALA	0	-0.007	0.006	22.879	0.041	0.041	0.000	0.000	0.000	0.000
44	A	51	GLU	-1	-0.958	-0.959	23.883	0.091	0.091	0.000	0.000	0.000	0.000
45	A	52	SER	0	-0.045	-0.040	25.419	0.028	0.028	0.000	0.000	0.000	0.000
46	A	53	GLY	0	-0.017	-0.006	21.638	0.050	0.050	0.000	0.000	0.000	0.000
47	A	54	GLY	0	-0.042	-0.050	19.297	0.089	0.089	0.000	0.000	0.000	0.000
48	A	55	SER	0	0.032	0.024	19.264	-0.034	-0.034	0.000	0.000	0.000	0.000
49	A	56	PRO	0	0.070	0.017	18.646	0.018	0.018	0.000	0.000	0.000	0.000
50	A	57	ASP	-1	-0.914	-0.952	16.610	-0.498	-0.498	0.000	0.000	0.000	0.000
51	A	58	VAL	0	-0.070	-0.033	14.265	-0.047	-0.047	0.000	0.000	0.000	0.000
52	A	59	LEU	0	-0.064	-0.016	14.240	0.110	0.110	0.000	0.000	0.000	0.000
53	A	60	GLN	0	0.045	0.035	12.888	-0.130	-0.130	0.000	0.000	0.000	0.000
54	A	61	MET	0	0.012	0.018	16.050	0.043	0.043	0.000	0.000	0.000	0.000
55	A	62	LEU	0	-0.031	-0.022	12.331	-0.057	-0.057	0.000	0.000	0.000	0.000
56	A	63	LYS	1	0.930	0.953	17.039	0.364	0.364	0.000	0.000	0.000	0.000
57	A	64	ILE	0	0.008	0.016	20.161	0.051	0.051	0.000	0.000	0.000	0.000
58	A	65	HIS	0	-0.037	-0.013	19.677	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	66	ARG	1	0.906	0.934	24.793	0.156	0.156	0.000	0.000	0.000	0.000
60	A	67	SER	0	-0.078	-0.083	26.866	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	68	ASP	-1	-0.861	-0.896	28.884	-0.041	-0.041	0.000	0.000	0.000	0.000
62	A	69	PRO	0	0.037	0.021	32.058	0.007	0.007	0.000	0.000	0.000	0.000
63	A	70	GLN	0	-0.003	-0.017	28.449	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	71	LEU	0	-0.059	-0.028	27.005	-0.026	-0.026	0.000	0.000	0.000	0.000
65	A	72	ILE	0	0.027	0.023	21.594	0.025	0.025	0.000	0.000	0.000	0.000
66	A	73	VAL	0	-0.010	-0.005	19.993	-0.053	-0.053	0.000	0.000	0.000	0.000
67	A	74	GLN	0	0.020	0.013	14.080	0.087	0.087	0.000	0.000	0.000	0.000
68	A	75	LEU	0	-0.018	-0.018	15.797	-0.079	-0.079	0.000	0.000	0.000	0.000
69	A	76	ARG	1	0.953	0.961	7.797	1.944	1.944	0.000	0.000	0.000	0.000
70	A	77	PHE	0	-0.027	-0.025	11.091	0.051	0.051	0.000	0.000	0.000	0.000
71	A	78	CYS	0	-0.005	0.010	9.663	-0.174	-0.174	0.000	0.000	0.000	0.000
72	A	79	GLY	0	0.070	0.020	8.953	0.013	0.013	0.000	0.000	0.000	0.000
73	A	80	ARG	1	0.863	0.903	8.226	-3.047	-3.047	0.000	0.000	0.000	0.000
74	A	81	GLN	0	0.017	-0.001	10.104	-0.345	-0.345	0.000	0.000	0.000	0.000
75	A	82	PRO	0	-0.041	-0.017	12.410	-0.110	-0.110	0.000	0.000	0.000	0.000
76	A	83	CYS	0	0.000	0.026	12.084	-0.090	-0.090	0.000	0.000	0.000	0.000
77	A	84	GLY	0	0.081	0.036	14.057	-0.080	-0.080	0.000	0.000	0.000	0.000
78	A	85	ARG	1	0.900	0.956	15.935	-0.477	-0.477	0.000	0.000	0.000	0.000
79	A	86	PHE	0	0.027	0.021	17.054	-0.082	-0.082	0.000	0.000	0.000	0.000
80	A	87	LEU	0	0.032	0.006	15.286	-0.068	-0.068	0.000	0.000	0.000	0.000
81	A	88	ARG	1	0.873	0.946	17.241	-0.901	-0.901	0.000	0.000	0.000	0.000
82	A	89	ALA	0	0.048	0.029	21.840	-0.047	-0.047	0.000	0.000	0.000	0.000
83	A	90	TYR	0	-0.096	-0.061	21.919	-0.061	-0.061	0.000	0.000	0.000	0.000
84	A	91	ARG	1	0.871	0.938	21.614	-0.633	-0.633	0.000	0.000	0.000	0.000
85	A	92	GLU	-1	-0.935	-0.964	25.091	0.392	0.392	0.000	0.000	0.000	0.000
86	A	93	GLY	0	-0.018	0.006	27.093	-0.030	-0.030	0.000	0.000	0.000	0.000
87	A	94	ALA	0	0.004	0.001	26.546	-0.033	-0.033	0.000	0.000	0.000	0.000
88	A	95	LEU	0	0.029	0.003	22.927	-0.030	-0.030	0.000	0.000	0.000	0.000
89	A	96	ARG	1	0.986	0.987	26.449	-0.196	-0.196	0.000	0.000	0.000	0.000
90	A	97	ALA	0	0.001	0.007	29.224	-0.025	-0.025	0.000	0.000	0.000	0.000
91	A	98	ALA	0	0.009	0.005	28.500	-0.019	-0.019	0.000	0.000	0.000	0.000
92	A	99	LEU	0	0.017	0.008	25.728	-0.023	-0.023	0.000	0.000	0.000	0.000
93	A	100	GLN	0	0.020	0.020	30.024	-0.014	-0.014	0.000	0.000	0.000	0.000
94	A	101	ARG	1	0.868	0.932	31.575	-0.105	-0.105	0.000	0.000	0.000	0.000
95	A	102	SER	0	0.012	0.011	29.884	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	103	LEU	0	0.051	0.014	30.364	-0.018	-0.018	0.000	0.000	0.000	0.000
97	A	104	ALA	0	-0.012	0.005	33.718	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	105	ALA	0	-0.020	-0.011	36.210	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	106	ALA	0	-0.053	-0.020	34.060	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	107	LEU	0	-0.053	-0.023	35.297	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	108	ALA	0	-0.036	-0.004	38.363	0.003	0.003	0.000	0.000	0.000	0.000
102	A	109	GLN	0	-0.024	-0.029	40.222	0.000	0.000	0.000	0.000	0.000	0.000
103	A	110	HIS	0	-0.019	-0.005	41.162	0.002	0.002	0.000	0.000	0.000	0.000
104	A	111	SER	0	-0.001	-0.011	39.753	0.007	0.007	0.000	0.000	0.000	0.000
105	A	112	VAL	0	0.017	0.021	34.964	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	113	PRO	0	-0.038	-0.017	35.445	0.005	0.005	0.000	0.000	0.000	0.000
107	A	114	LEU	0	-0.003	-0.017	30.302	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	115	GLN	0	-0.043	-0.015	31.504	0.008	0.008	0.000	0.000	0.000	0.000
109	A	116	LEU	0	-0.028	-0.022	25.868	-0.015	-0.015	0.000	0.000	0.000	0.000
110	A	117	GLU	-1	-0.889	-0.945	25.273	0.178	0.178	0.000	0.000	0.000	0.000
111	A	118	LEU	0	-0.013	0.004	18.399	-0.022	-0.022	0.000	0.000	0.000	0.000
112	A	119	ARG	1	0.884	0.947	19.496	-0.131	-0.131	0.000	0.000	0.000	0.000
113	A	120	ALA	0	0.048	0.043	14.300	-0.061	-0.061	0.000	0.000	0.000	0.000
114	A	121	GLY	0	0.040	0.026	16.004	0.067	0.067	0.000	0.000	0.000	0.000
115	A	122	ALA	0	-0.036	-0.032	16.612	-0.038	-0.038	0.000	0.000	0.000	0.000
116	A	123	GLU	-1	-0.928	-0.954	16.955	0.621	0.621	0.000	0.000	0.000	0.000
117	A	124	ARG	1	0.909	0.954	19.583	-0.273	-0.273	0.000	0.000	0.000	0.000
118	A	125	LEU	0	0.054	0.001	16.436	0.031	0.031	0.000	0.000	0.000	0.000
119	A	126	ASP	-1	-0.742	-0.859	20.748	0.341	0.341	0.000	0.000	0.000	0.000
120	A	127	ALA	0	-0.049	-0.016	24.011	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	128	LEU	0	-0.025	-0.034	18.741	0.034	0.034	0.000	0.000	0.000	0.000
122	A	129	LEU	0	0.007	0.006	20.996	0.067	0.067	0.000	0.000	0.000	0.000
123	A	130	ALA	0	-0.047	-0.017	22.273	0.023	0.023	0.000	0.000	0.000	0.000
124	A	131	ASP	-1	-0.870	-0.923	18.246	1.108	1.108	0.000	0.000	0.000	0.000
125	A	132	GLU	-1	-0.842	-0.946	16.452	1.027	1.027	0.000	0.000	0.000	0.000
126	A	133	GLU	-1	-0.818	-0.892	13.689	2.090	2.090	0.000	0.000	0.000	0.000
127	A	134	ARG	1	0.950	0.980	13.540	-0.681	-0.681	0.000	0.000	0.000	0.000
128	A	135	CYS	0	-0.022	-0.001	14.641	0.020	0.020	0.000	0.000	0.000	0.000
129	A	136	LEU	0	-0.007	-0.013	11.242	0.107	0.107	0.000	0.000	0.000	0.000
130	A	137	SER	0	-0.031	-0.011	9.884	0.379	0.379	0.000	0.000	0.000	0.000
131	A	138	CYS	0	-0.033	-0.020	10.461	0.064	0.064	0.000	0.000	0.000	0.000
132	A	139	ILE	0	-0.019	-0.010	10.794	-0.139	-0.139	0.000	0.000	0.000	0.000
133	A	140	LEU	0	-0.031	-0.009	4.106	-0.332	-0.172	-0.001	-0.013	-0.147	0.000
134	A	141	ALA	0	-0.034	-0.013	7.393	-0.068	-0.068	0.000	0.000	0.000	0.000
135	A	142	GLN	0	-0.053	-0.012	9.685	-0.514	-0.514	0.000	0.000	0.000	0.000
136	A	143	GLN	0	0.034	0.017	4.877	-1.169	-1.169	0.000	0.000	0.000	0.000
137	A	144	PRO	0	-0.040	-0.020	6.158	0.043	0.043	0.000	0.000	0.000	0.000
138	A	145	ASP	-1	-0.876	-0.934	8.084	-1.651	-1.651	0.000	0.000	0.000	0.000
139	A	146	ARG	1	0.915	0.973	10.594	0.703	0.703	0.000	0.000	0.000	0.000
140	A	147	LEU	0	0.009	0.000	12.258	-0.035	-0.035	0.000	0.000	0.000	0.000
141	A	148	ARG	1	0.875	0.932	14.428	0.618	0.618	0.000	0.000	0.000	0.000
142	A	149	ASP	-1	-0.893	-0.957	17.357	-0.506	-0.506	0.000	0.000	0.000	0.000
143	A	150	GLU	-1	-0.859	-0.933	20.288	-0.617	-0.617	0.000	0.000	0.000	0.000
144	A	151	GLU	-1	-0.763	-0.852	23.278	-0.240	-0.240	0.000	0.000	0.000	0.000
145	A	152	LEU	0	-0.027	-0.031	20.347	0.042	0.042	0.000	0.000	0.000	0.000
146	A	153	ALA	0	-0.031	-0.011	22.922	0.022	0.022	0.000	0.000	0.000	0.000
147	A	154	GLU	-1	-0.879	-0.929	24.567	-0.335	-0.335	0.000	0.000	0.000	0.000
148	A	155	LEU	0	-0.044	-0.030	26.815	0.039	0.039	0.000	0.000	0.000	0.000
149	A	156	GLU	-1	-0.859	-0.894	25.106	-0.258	-0.258	0.000	0.000	0.000	0.000
150	A	157	ASP	-1	-0.913	-0.961	27.546	-0.361	-0.361	0.000	0.000	0.000	0.000
151	A	158	ALA	0	0.013	0.010	30.050	0.025	0.025	0.000	0.000	0.000	0.000
152	A	159	LEU	0	-0.089	-0.035	28.871	0.031	0.031	0.000	0.000	0.000	0.000
153	A	160	ARG	1	0.941	0.964	27.223	0.345	0.345	0.000	0.000	0.000	0.000
154	A	161	ASN	0	-0.023	-0.020	32.538	0.005	0.005	0.000	0.000	0.000	0.000
155	A	162	LEU	0	0.010	0.016	35.442	0.014	0.014	0.000	0.000	0.000	0.000
156	A	163	LYS	1	0.890	0.954	34.934	0.142	0.142	0.000	0.000	0.000	0.000
157	A	164	CYS	0	-0.079	-0.047	36.218	0.005	0.005	0.000	0.000	0.000	0.000
158	A	165	GLY	0	-0.006	0.016	38.903	0.010	0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:HIS)