FMO DATABASE

FMODB ID: MVGYZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1170182.597482
FMO2-HF: Nuclear repulsion	1117022.720178
FMO2-HF: Total energy	-53159.877303
FMO2-MP2: Total energy	-53313.774979

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.
-0.914	0.901	-0.016	-0.816	-0.983	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 : -0.016 / q_NPA : -0.018

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	-0.021	-0.048	3.802	-0.605	1.210	-0.016	-0.816	-0.983	0.003
4	A	6	MET	0	0.027	0.000	5.880	0.465	0.465	0.000	0.000	0.000	0.000
5	A	7	LYS	1	0.931	0.973	8.768	1.012	1.012	0.000	0.000	0.000	0.000
6	A	8	GLU	-1	-0.790	-0.869	6.398	-3.103	-3.103	0.000	0.000	0.000	0.000
7	A	9	LYS	1	0.909	0.951	6.279	0.872	0.872	0.000	0.000	0.000	0.000
8	A	10	ALA	0	0.023	0.009	9.209	0.208	0.208	0.000	0.000	0.000	0.000
9	A	11	VAL	0	-0.029	-0.010	12.148	0.106	0.106	0.000	0.000	0.000	0.000
10	A	12	GLU	-1	-0.859	-0.922	8.217	0.123	0.123	0.000	0.000	0.000	0.000
11	A	13	LEU	0	-0.009	-0.008	12.540	0.067	0.067	0.000	0.000	0.000	0.000
12	A	14	LEU	0	-0.008	0.004	14.749	0.046	0.046	0.000	0.000	0.000	0.000
13	A	15	GLN	0	-0.033	-0.017	14.654	0.046	0.046	0.000	0.000	0.000	0.000
14	A	16	LYS	1	0.797	0.888	15.167	0.054	0.054	0.000	0.000	0.000	0.000
15	A	17	CYS	0	-0.078	-0.014	18.700	0.009	0.009	0.000	0.000	0.000	0.000
16	A	18	GLU	-1	-0.762	-0.877	21.343	-0.069	-0.069	0.000	0.000	0.000	0.000
17	A	19	VAL	0	-0.054	-0.014	24.556	0.001	0.001	0.000	0.000	0.000	0.000
18	A	20	VAL	0	-0.012	-0.002	23.012	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	21	THR	0	-0.047	-0.023	25.504	0.017	0.017	0.000	0.000	0.000	0.000
20	A	22	LEU	0	0.011	0.002	26.738	-0.015	-0.015	0.000	0.000	0.000	0.000
21	A	23	ALA	0	-0.019	-0.028	29.117	0.011	0.011	0.000	0.000	0.000	0.000
22	A	24	SER	0	-0.009	-0.021	30.942	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	25	VAL	0	-0.005	-0.008	33.598	0.000	0.000	0.000	0.000	0.000	0.000
24	A	26	ASN	0	0.067	0.032	36.024	0.000	0.000	0.000	0.000	0.000	0.000
25	A	27	LYS	1	0.968	0.969	39.670	0.056	0.056	0.000	0.000	0.000	0.000
26	A	28	GLU	-1	-0.977	-0.990	42.519	-0.056	-0.056	0.000	0.000	0.000	0.000
27	A	29	GLY	0	-0.005	0.012	39.171	0.001	0.001	0.000	0.000	0.000	0.000
28	A	30	TYR	0	-0.027	-0.011	38.019	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	31	PRO	0	0.004	0.010	32.976	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	32	ARG	1	0.915	0.953	34.462	0.076	0.076	0.000	0.000	0.000	0.000
31	A	33	PRO	0	-0.001	0.009	30.777	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	34	VAL	0	-0.004	-0.012	31.654	0.008	0.008	0.000	0.000	0.000	0.000
33	A	35	PRO	0	0.003	0.014	29.960	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	36	MET	0	-0.002	-0.008	29.284	0.007	0.007	0.000	0.000	0.000	0.000
35	A	37	SER	0	0.026	0.008	28.435	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	38	LYS	1	0.785	0.879	21.874	0.088	0.088	0.000	0.000	0.000	0.000
37	A	39	ILE	0	-0.018	-0.012	26.534	0.006	0.006	0.000	0.000	0.000	0.000
38	A	40	ALA	0	0.027	0.016	24.861	0.007	0.007	0.000	0.000	0.000	0.000
39	A	41	ALA	0	0.002	-0.006	20.924	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.842	-0.877	20.592	-0.161	-0.161	0.000	0.000	0.000	0.000
41	A	43	GLY	0	-0.016	-0.030	16.423	-0.035	-0.035	0.000	0.000	0.000	0.000
42	A	44	ILE	0	0.003	-0.016	14.851	0.004	0.004	0.000	0.000	0.000	0.000
43	A	45	SER	0	-0.077	-0.034	18.074	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	46	THR	0	0.014	-0.007	20.100	0.009	0.009	0.000	0.000	0.000	0.000
45	A	47	ILE	0	-0.037	-0.013	20.924	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	48	TRP	0	0.038	0.011	24.609	0.009	0.009	0.000	0.000	0.000	0.000
47	A	49	MET	0	-0.011	-0.002	27.465	0.001	0.001	0.000	0.000	0.000	0.000
48	A	50	SER	0	0.023	0.021	30.377	0.000	0.000	0.000	0.000	0.000	0.000
49	A	51	THR	0	-0.040	-0.031	34.115	0.000	0.000	0.000	0.000	0.000	0.000
50	A	52	GLY	0	0.080	0.049	37.089	0.002	0.002	0.000	0.000	0.000	0.000
51	A	53	ALA	0	-0.027	-0.027	40.724	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	54	ASP	-1	-0.903	-0.955	42.642	-0.050	-0.050	0.000	0.000	0.000	0.000
53	A	55	SER	0	-0.051	-0.001	39.350	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	56	LEU	0	0.048	-0.009	40.266	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	57	LYS	1	0.836	0.926	32.826	0.092	0.092	0.000	0.000	0.000	0.000
56	A	58	THR	0	0.005	0.002	37.539	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	59	ILE	0	0.017	0.012	39.153	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	60	ASP	-1	-0.827	-0.893	37.483	-0.080	-0.080	0.000	0.000	0.000	0.000
59	A	61	PHE	0	0.012	-0.017	31.834	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	62	LEU	0	-0.043	-0.004	37.012	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	63	SER	0	-0.092	-0.029	40.057	0.002	0.002	0.000	0.000	0.000	0.000
62	A	64	ASN	0	-0.019	-0.025	35.601	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	65	PRO	0	0.085	0.047	33.264	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	66	LYS	1	0.912	0.974	31.064	0.126	0.126	0.000	0.000	0.000	0.000
65	A	67	ALA	0	0.029	0.011	28.815	0.009	0.009	0.000	0.000	0.000	0.000
66	A	68	GLY	0	-0.032	-0.012	26.146	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	69	LEU	0	0.003	0.012	22.571	0.015	0.015	0.000	0.000	0.000	0.000
68	A	70	CYS	0	-0.013	0.000	22.009	-0.020	-0.020	0.000	0.000	0.000	0.000
69	A	71	PHE	0	0.033	0.013	16.646	0.017	0.017	0.000	0.000	0.000	0.000
70	A	72	GLN	0	0.001	-0.013	19.611	-0.030	-0.030	0.000	0.000	0.000	0.000
71	A	73	GLU	-1	-0.775	-0.880	17.742	-0.025	-0.025	0.000	0.000	0.000	0.000
72	A	74	LYS	1	0.921	0.962	15.859	0.027	0.027	0.000	0.000	0.000	0.000
73	A	75	GLY	0	0.000	0.005	17.836	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	76	ASP	-1	-0.837	-0.905	13.863	-0.269	-0.269	0.000	0.000	0.000	0.000
75	A	77	SER	0	-0.031	-0.033	16.487	0.028	0.028	0.000	0.000	0.000	0.000
76	A	78	VAL	0	-0.008	-0.014	15.111	-0.058	-0.058	0.000	0.000	0.000	0.000
77	A	79	ALA	0	-0.013	0.000	17.730	0.039	0.039	0.000	0.000	0.000	0.000
78	A	80	LEU	0	0.014	0.000	17.945	-0.036	-0.036	0.000	0.000	0.000	0.000
79	A	81	MET	0	-0.028	-0.027	21.367	0.030	0.030	0.000	0.000	0.000	0.000
80	A	82	GLY	0	0.019	0.001	23.617	-0.027	-0.027	0.000	0.000	0.000	0.000
81	A	83	GLU	-1	-0.878	-0.926	26.085	-0.155	-0.155	0.000	0.000	0.000	0.000
82	A	84	VAL	0	-0.029	-0.010	28.698	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	85	GLU	-1	-0.835	-0.889	29.941	-0.134	-0.134	0.000	0.000	0.000	0.000
84	A	86	VAL	0	0.012	-0.004	33.557	0.000	0.000	0.000	0.000	0.000	0.000
85	A	87	VAL	0	-0.038	-0.024	33.022	0.002	0.002	0.000	0.000	0.000	0.000
86	A	88	THR	0	0.023	-0.007	36.455	0.002	0.002	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.851	-0.935	36.331	-0.063	-0.063	0.000	0.000	0.000	0.000
88	A	90	GLU	-1	-0.900	-0.952	37.965	-0.044	-0.044	0.000	0.000	0.000	0.000
89	A	91	LYS	1	0.791	0.878	33.336	0.065	0.065	0.000	0.000	0.000	0.000
90	A	92	LEU	0	0.026	0.017	31.598	0.000	0.000	0.000	0.000	0.000	0.000
91	A	93	LYS	1	0.815	0.911	34.599	0.051	0.051	0.000	0.000	0.000	0.000
92	A	94	GLN	0	0.010	0.004	36.894	0.004	0.004	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.847	-0.898	32.511	-0.058	-0.058	0.000	0.000	0.000	0.000
94	A	96	LEU	0	-0.021	-0.015	29.402	0.000	0.000	0.000	0.000	0.000	0.000
95	A	97	TRP	0	0.003	0.024	32.658	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	98	GLN	0	-0.036	-0.021	30.879	0.006	0.006	0.000	0.000	0.000	0.000
97	A	99	ASP	-1	-0.858	-0.932	34.596	-0.019	-0.019	0.000	0.000	0.000	0.000
98	A	100	TRP	0	-0.022	-0.020	31.723	0.000	0.000	0.000	0.000	0.000	0.000
99	A	101	PHE	0	-0.009	-0.017	33.085	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	102	ILE	0	0.002	0.011	38.240	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	103	GLU	-1	-0.973	-0.990	40.518	-0.025	-0.025	0.000	0.000	0.000	0.000
102	A	104	HIS	0	-0.078	-0.023	38.269	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	105	PHE	0	-0.041	-0.025	37.557	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	106	PRO	0	0.056	0.017	43.034	0.001	0.001	0.000	0.000	0.000	0.000
105	A	107	GLY	0	-0.042	-0.014	45.854	0.002	0.002	0.000	0.000	0.000	0.000
106	A	108	GLY	0	0.004	0.008	43.023	0.001	0.001	0.000	0.000	0.000	0.000
107	A	109	PRO	0	0.012	-0.004	39.518	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	110	THR	0	0.014	-0.004	41.188	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	111	ASP	-1	-0.858	-0.911	43.438	-0.038	-0.038	0.000	0.000	0.000	0.000
110	A	112	PRO	0	0.003	-0.007	43.663	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	113	GLY	0	-0.007	0.001	44.525	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	114	TYR	0	-0.073	-0.040	36.030	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	115	VAL	0	0.004	0.003	37.304	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	116	LEU	0	0.009	0.009	32.643	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	117	LEU	0	-0.053	-0.023	31.951	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	118	LYS	1	0.852	0.921	27.491	0.147	0.147	0.000	0.000	0.000	0.000
117	A	119	PHE	0	-0.002	-0.005	23.018	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	120	THR	0	0.016	0.003	24.722	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	121	ALA	0	-0.012	0.004	20.745	0.005	0.005	0.000	0.000	0.000	0.000
120	A	122	ASN	0	-0.016	-0.025	22.299	-0.019	-0.019	0.000	0.000	0.000	0.000
121	A	123	HIS	0	-0.039	-0.017	19.903	-0.031	-0.031	0.000	0.000	0.000	0.000
122	A	124	ALA	0	-0.015	0.001	16.105	0.016	0.016	0.000	0.000	0.000	0.000
123	A	125	THR	0	0.013	-0.012	17.322	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	126	TYR	0	-0.013	-0.024	12.937	-0.044	-0.044	0.000	0.000	0.000	0.000
125	A	127	TRP	0	-0.021	0.006	14.953	0.015	0.015	0.000	0.000	0.000	0.000
126	A	128	ILE	0	0.049	0.013	10.336	0.005	0.005	0.000	0.000	0.000	0.000
127	A	129	GLU	-1	-0.858	-0.924	8.121	-0.525	-0.525	0.000	0.000	0.000	0.000
128	A	130	GLY	0	-0.001	0.012	12.001	0.014	0.014	0.000	0.000	0.000	0.000
129	A	131	THR	0	-0.047	-0.017	11.472	0.034	0.034	0.000	0.000	0.000	0.000
130	A	132	PHE	0	-0.008	-0.014	13.673	-0.045	-0.045	0.000	0.000	0.000	0.000
131	A	133	ILE	0	-0.040	-0.015	10.277	-0.023	-0.023	0.000	0.000	0.000	0.000
132	A	134	HIS	0	0.053	0.044	14.491	-0.019	-0.019	0.000	0.000	0.000	0.000
133	A	135	LYS	1	0.862	0.946	11.140	0.815	0.815	0.000	0.000	0.000	0.000
134	A	136	LYS	1	1.000	1.003	16.531	0.324	0.324	0.000	0.000	0.000	0.000
135	A	137	LEU	0	-0.050	-0.029	15.872	-0.059	-0.059	0.000	0.000	0.000	0.000

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