FMO DATABASE

FMODB ID: 72L7K

Calculation Name: 2FHQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FHQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q8A7U5

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	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	135
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1172151.78006
FMO2-HF: Nuclear repulsion	1118991.498425
FMO2-HF: Total energy	-53160.281635
FMO2-MP2: Total energy	-53314.163046

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:THR)

Summations of interaction energy for fragment #1(A:3: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.
-1.083	0.459	-0.009	-0.686	-0.847	0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / q_NPA : -0.026

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	THR	0	-0.017	-0.036	3.861	-1.665	-0.123	-0.009	-0.686	-0.847	0.003
4	A	6	MET	0	0.016	-0.010	6.099	0.654	0.654	0.000	0.000	0.000	0.000
5	A	7	LYS	1	0.936	0.981	9.138	1.063	1.063	0.000	0.000	0.000	0.000
6	A	8	GLU	-1	-0.788	-0.875	6.463	-2.572	-2.572	0.000	0.000	0.000	0.000
7	A	9	LYS	1	0.909	0.946	6.180	0.600	0.600	0.000	0.000	0.000	0.000
8	A	10	ALA	0	0.014	0.002	9.403	0.164	0.164	0.000	0.000	0.000	0.000
9	A	11	VAL	0	-0.022	0.000	12.424	0.083	0.083	0.000	0.000	0.000	0.000
10	A	12	GLU	-1	-0.845	-0.928	8.281	0.578	0.578	0.000	0.000	0.000	0.000
11	A	13	LEU	0	-0.025	-0.009	12.612	0.048	0.048	0.000	0.000	0.000	0.000
12	A	14	LEU	0	0.008	0.011	15.060	0.033	0.033	0.000	0.000	0.000	0.000
13	A	15	GLN	0	-0.051	-0.040	14.681	0.050	0.050	0.000	0.000	0.000	0.000
14	A	16	LYS	1	0.818	0.903	15.518	-0.055	-0.055	0.000	0.000	0.000	0.000
15	A	17	CYS	0	-0.052	-0.011	18.689	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.782	-0.877	21.217	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	19	VAL	0	-0.053	-0.012	24.495	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	20	VAL	0	-0.004	0.001	22.836	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	21	THR	0	-0.057	-0.030	25.289	0.014	0.014	0.000	0.000	0.000	0.000
20	A	22	LEU	0	0.019	0.005	26.720	-0.016	-0.016	0.000	0.000	0.000	0.000
21	A	23	ALA	0	-0.024	-0.022	28.955	0.010	0.010	0.000	0.000	0.000	0.000
22	A	24	SER	0	-0.002	-0.011	30.884	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	25	VAL	0	-0.020	-0.023	33.454	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	26	ASN	0	0.024	0.000	36.052	0.000	0.000	0.000	0.000	0.000	0.000
25	A	27	LYS	1	0.953	0.981	39.763	0.053	0.053	0.000	0.000	0.000	0.000
26	A	28	GLU	-1	-0.920	-0.956	42.429	-0.055	-0.055	0.000	0.000	0.000	0.000
27	A	29	GLY	0	-0.005	0.004	39.324	0.000	0.000	0.000	0.000	0.000	0.000
28	A	30	TYR	0	-0.023	-0.002	38.031	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	31	PRO	0	0.005	0.007	33.421	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	32	ARG	1	0.923	0.953	34.619	0.072	0.072	0.000	0.000	0.000	0.000
31	A	33	PRO	0	-0.012	-0.006	30.886	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	34	VAL	0	0.014	0.002	31.625	0.007	0.007	0.000	0.000	0.000	0.000
33	A	35	PRO	0	-0.006	0.006	29.768	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	36	MET	0	-0.002	-0.007	29.171	0.005	0.005	0.000	0.000	0.000	0.000
35	A	37	SER	0	0.030	0.008	28.204	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	38	LYS	1	0.772	0.876	21.275	0.031	0.031	0.000	0.000	0.000	0.000
37	A	39	ILE	0	-0.001	0.001	26.215	0.008	0.008	0.000	0.000	0.000	0.000
38	A	40	ALA	0	0.031	0.020	25.042	0.009	0.009	0.000	0.000	0.000	0.000
39	A	41	ALA	0	0.009	-0.010	20.878	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.839	-0.875	20.938	-0.121	-0.121	0.000	0.000	0.000	0.000
41	A	43	GLY	0	-0.022	-0.027	16.855	-0.044	-0.044	0.000	0.000	0.000	0.000
42	A	44	ILE	0	-0.007	-0.020	15.292	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	45	SER	0	-0.057	-0.025	18.256	-0.026	-0.026	0.000	0.000	0.000	0.000
44	A	46	THR	0	-0.002	-0.014	20.222	0.001	0.001	0.000	0.000	0.000	0.000
45	A	47	ILE	0	-0.052	-0.022	20.707	0.000	0.000	0.000	0.000	0.000	0.000
46	A	48	TRP	0	0.029	0.000	24.484	0.004	0.004	0.000	0.000	0.000	0.000
47	A	49	MET	0	-0.024	-0.001	27.399	0.002	0.002	0.000	0.000	0.000	0.000
48	A	50	SER	0	0.007	0.011	30.386	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	51	THR	0	-0.030	-0.030	34.216	0.000	0.000	0.000	0.000	0.000	0.000
50	A	52	GLY	0	0.078	0.049	37.333	0.002	0.002	0.000	0.000	0.000	0.000
51	A	53	ALA	0	-0.013	-0.028	40.985	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	54	ASP	-1	-0.911	-0.959	42.773	-0.043	-0.043	0.000	0.000	0.000	0.000
53	A	55	SER	0	-0.040	-0.008	39.391	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	56	LEU	0	0.036	-0.012	40.562	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	57	LYS	1	0.843	0.932	32.766	0.083	0.083	0.000	0.000	0.000	0.000
56	A	58	THR	0	0.010	0.022	37.272	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	59	ILE	0	0.011	0.008	39.245	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	60	ASP	-1	-0.812	-0.888	37.546	-0.075	-0.075	0.000	0.000	0.000	0.000
59	A	61	PHE	0	0.005	-0.012	31.821	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	62	LEU	0	-0.028	-0.008	37.109	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	63	SER	0	-0.100	-0.040	40.060	0.002	0.002	0.000	0.000	0.000	0.000
62	A	64	ASN	0	-0.009	-0.018	35.994	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	65	PRO	0	0.063	0.039	33.723	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	66	LYS	1	0.827	0.913	30.549	0.140	0.140	0.000	0.000	0.000	0.000
65	A	67	ALA	0	0.035	0.016	29.025	0.009	0.009	0.000	0.000	0.000	0.000
66	A	68	GLY	0	-0.033	-0.016	26.247	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	69	LEU	0	-0.003	0.007	22.671	0.017	0.017	0.000	0.000	0.000	0.000
68	A	70	CYS	0	-0.020	-0.005	22.043	-0.023	-0.023	0.000	0.000	0.000	0.000
69	A	71	PHE	0	0.024	0.004	16.558	0.021	0.021	0.000	0.000	0.000	0.000
70	A	72	GLN	0	0.016	-0.006	18.978	-0.036	-0.036	0.000	0.000	0.000	0.000
71	A	73	GLU	-1	-0.773	-0.879	17.398	0.069	0.069	0.000	0.000	0.000	0.000
72	A	74	LYS	1	0.835	0.912	14.841	0.003	0.003	0.000	0.000	0.000	0.000
73	A	75	GLY	0	0.027	0.027	18.397	0.003	0.003	0.000	0.000	0.000	0.000
74	A	76	ASP	-1	-0.844	-0.904	13.367	-0.185	-0.185	0.000	0.000	0.000	0.000
75	A	77	SER	0	-0.019	-0.027	15.887	0.032	0.032	0.000	0.000	0.000	0.000
76	A	78	VAL	0	-0.006	-0.011	15.258	-0.068	-0.068	0.000	0.000	0.000	0.000
77	A	79	ALA	0	-0.005	-0.003	17.952	0.045	0.045	0.000	0.000	0.000	0.000
78	A	80	LEU	0	0.005	0.007	18.267	-0.034	-0.034	0.000	0.000	0.000	0.000
79	A	81	MET	0	-0.015	-0.022	21.543	0.030	0.030	0.000	0.000	0.000	0.000
80	A	82	GLY	0	-0.004	-0.003	23.812	-0.026	-0.026	0.000	0.000	0.000	0.000
81	A	83	GLU	-1	-0.805	-0.876	26.462	-0.159	-0.159	0.000	0.000	0.000	0.000
82	A	84	VAL	0	-0.017	-0.006	28.757	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	85	GLU	-1	-0.803	-0.857	29.812	-0.122	-0.122	0.000	0.000	0.000	0.000
84	A	86	VAL	0	0.016	0.001	33.319	0.002	0.002	0.000	0.000	0.000	0.000
85	A	87	VAL	0	-0.034	-0.020	33.115	0.001	0.001	0.000	0.000	0.000	0.000
86	A	88	THR	0	0.017	-0.011	36.505	0.002	0.002	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.815	-0.900	36.685	-0.045	-0.045	0.000	0.000	0.000	0.000
88	A	90	GLU	-1	-0.891	-0.946	38.323	-0.029	-0.029	0.000	0.000	0.000	0.000
89	A	91	LYS	1	0.767	0.870	33.409	0.045	0.045	0.000	0.000	0.000	0.000
90	A	92	LEU	0	0.026	-0.004	31.714	0.002	0.002	0.000	0.000	0.000	0.000
91	A	93	LYS	1	0.801	0.912	34.723	0.038	0.038	0.000	0.000	0.000	0.000
92	A	94	GLN	0	0.008	0.000	37.131	0.005	0.005	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.852	-0.910	32.645	-0.034	-0.034	0.000	0.000	0.000	0.000
94	A	96	LEU	0	-0.022	-0.008	29.447	0.002	0.002	0.000	0.000	0.000	0.000
95	A	97	TRP	0	0.012	0.021	32.796	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	98	GLN	0	-0.013	-0.013	30.758	0.008	0.008	0.000	0.000	0.000	0.000
97	A	99	ASP	-1	-0.882	-0.935	34.836	0.002	0.002	0.000	0.000	0.000	0.000
98	A	100	TRP	0	-0.009	-0.014	31.776	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	101	PHE	0	0.001	-0.013	33.438	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	102	ILE	0	-0.003	0.004	38.474	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	103	GLU	-1	-0.974	-0.979	40.532	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	104	HIS	0	-0.091	-0.041	38.142	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	105	PHE	0	-0.035	-0.021	37.592	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	106	PRO	0	0.053	0.018	43.171	0.002	0.002	0.000	0.000	0.000	0.000
105	A	107	GLY	0	-0.038	-0.017	46.230	0.002	0.002	0.000	0.000	0.000	0.000
106	A	108	GLY	0	0.000	0.003	43.089	0.001	0.001	0.000	0.000	0.000	0.000
107	A	109	PRO	0	0.003	-0.014	39.626	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	110	THR	0	0.006	-0.011	41.331	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	111	ASP	-1	-0.845	-0.893	43.542	-0.026	-0.026	0.000	0.000	0.000	0.000
110	A	112	PRO	0	-0.003	-0.020	44.003	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	113	GLY	0	0.005	0.013	44.581	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	114	TYR	0	-0.048	-0.021	36.202	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	115	VAL	0	-0.027	-0.006	37.566	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	116	LEU	0	0.010	0.012	32.833	0.000	0.000	0.000	0.000	0.000	0.000
115	A	117	LEU	0	-0.038	-0.022	32.092	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	118	LYS	1	0.841	0.915	27.792	0.131	0.131	0.000	0.000	0.000	0.000
117	A	119	PHE	0	0.014	0.005	23.234	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	120	THR	0	-0.002	-0.023	25.062	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	121	ALA	0	0.007	0.006	20.955	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	122	ASN	0	-0.010	-0.026	22.227	-0.032	-0.032	0.000	0.000	0.000	0.000
121	A	123	HIS	0	-0.034	-0.023	20.077	-0.032	-0.032	0.000	0.000	0.000	0.000
122	A	124	ALA	0	0.000	0.007	16.714	0.027	0.027	0.000	0.000	0.000	0.000
123	A	125	THR	0	-0.005	-0.011	17.352	-0.039	-0.039	0.000	0.000	0.000	0.000
124	A	126	TYR	0	-0.003	-0.016	13.355	-0.042	-0.042	0.000	0.000	0.000	0.000
125	A	127	TRP	0	-0.021	-0.010	15.354	0.005	0.005	0.000	0.000	0.000	0.000
126	A	128	ILE	0	0.036	0.019	10.289	0.044	0.044	0.000	0.000	0.000	0.000
127	A	129	GLU	-1	-0.846	-0.910	7.472	-0.565	-0.565	0.000	0.000	0.000	0.000
128	A	130	GLY	0	0.002	0.012	11.993	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	131	THR	0	-0.031	-0.010	11.282	0.023	0.023	0.000	0.000	0.000	0.000
130	A	132	PHE	0	-0.009	-0.012	13.657	-0.045	-0.045	0.000	0.000	0.000	0.000
131	A	133	ILE	0	-0.025	-0.010	10.214	-0.043	-0.043	0.000	0.000	0.000	0.000
132	A	134	HIS	0	0.050	0.034	14.490	0.026	0.026	0.000	0.000	0.000	0.000
133	A	135	LYS	1	0.850	0.935	11.402	0.823	0.823	0.000	0.000	0.000	0.000
134	A	136	LYS	1	0.951	0.977	16.845	0.315	0.315	0.000	0.000	0.000	0.000
135	A	137	LEU	0	-0.038	-0.005	16.263	-0.061	-0.061	0.000	0.000	0.000	0.000

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