FMO DATABASE

FMODB ID: 6681Z

Calculation Name: 2FPH-X-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FPH

Chain ID: X

ChEMBL ID:

UniProt ID: Q8DNW3

Base Structure: X-ray

Registration Date: 2023-06-19

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	165
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1723314.772118
FMO2-HF: Nuclear repulsion	1656904.453452
FMO2-HF: Total energy	-66410.318666
FMO2-MP2: Total energy	-66607.88015

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(X:5:GLY)

Summations of interaction energy for fragment #1(X:5:GLY)

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.
-0.072	2.108	0.067	-1.031	-1.216	0.002

Interaction energy analysis for fragmet #1(X:5:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.017

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	X	7	TYR	0	0.038	0.009	3.329	-0.023	2.157	0.067	-1.031	-1.216	0.002
4	X	8	GLN	0	-0.023	-0.010	6.324	0.033	0.033	0.000	0.000	0.000	0.000
5	X	9	HIS	0	0.006	0.002	10.012	-0.160	-0.160	0.000	0.000	0.000	0.000
6	X	10	PHE	0	0.026	0.015	10.108	0.117	0.117	0.000	0.000	0.000	0.000
7	X	11	SER	0	-0.014	-0.005	14.140	0.017	0.017	0.000	0.000	0.000	0.000
8	X	12	ILE	0	0.014	-0.021	17.897	0.003	0.003	0.000	0.000	0.000	0.000
9	X	13	GLU	-1	-0.938	-0.968	20.766	-0.215	-0.215	0.000	0.000	0.000	0.000
10	X	14	ASP	-1	-0.767	-0.882	16.250	-0.417	-0.417	0.000	0.000	0.000	0.000
11	X	15	ARG	1	0.914	0.967	18.580	0.352	0.352	0.000	0.000	0.000	0.000
12	X	16	PRO	0	0.060	0.029	19.598	0.008	0.008	0.000	0.000	0.000	0.000
13	X	17	PHE	0	-0.029	-0.010	16.677	0.027	0.027	0.000	0.000	0.000	0.000
14	X	18	LEU	0	0.026	-0.005	13.827	0.022	0.022	0.000	0.000	0.000	0.000
15	X	19	ASP	-1	-0.900	-0.944	17.038	-0.276	-0.276	0.000	0.000	0.000	0.000
16	X	20	LYS	1	0.911	0.960	19.633	0.126	0.126	0.000	0.000	0.000	0.000
17	X	21	GLY	0	-0.023	-0.011	16.596	0.030	0.030	0.000	0.000	0.000	0.000
18	X	22	MET	0	0.022	0.010	13.996	0.009	0.009	0.000	0.000	0.000	0.000
19	X	23	GLU	-1	-0.954	-0.970	17.000	-0.097	-0.097	0.000	0.000	0.000	0.000
20	X	24	TRP	0	-0.048	-0.045	18.488	0.023	0.023	0.000	0.000	0.000	0.000
21	X	25	ILE	0	0.048	0.020	12.825	0.031	0.031	0.000	0.000	0.000	0.000
22	X	26	LYS	1	0.959	0.993	16.833	0.113	0.113	0.000	0.000	0.000	0.000
23	X	27	LYS	1	0.917	0.969	19.368	0.051	0.051	0.000	0.000	0.000	0.000
24	X	28	VAL	0	0.004	0.030	17.969	0.012	0.012	0.000	0.000	0.000	0.000
25	X	29	GLU	-1	-0.955	-0.982	15.420	-0.054	-0.054	0.000	0.000	0.000	0.000
26	X	30	ASP	-1	-0.966	-0.995	19.417	-0.024	-0.024	0.000	0.000	0.000	0.000
27	X	31	SER	0	-0.100	-0.077	22.855	0.011	0.011	0.000	0.000	0.000	0.000
28	X	32	TYR	0	0.032	0.022	19.984	0.021	0.021	0.000	0.000	0.000	0.000
29	X	33	ALA	0	-0.012	-0.007	22.362	0.016	0.016	0.000	0.000	0.000	0.000
30	X	34	PRO	0	0.040	0.016	21.039	-0.003	-0.003	0.000	0.000	0.000	0.000
31	X	35	PHE	0	-0.049	-0.012	20.481	-0.030	-0.030	0.000	0.000	0.000	0.000
32	X	36	LEU	0	0.009	0.022	21.022	0.016	0.016	0.000	0.000	0.000	0.000
33	X	37	THR	0	-0.044	-0.014	19.600	-0.017	-0.017	0.000	0.000	0.000	0.000
34	X	38	PRO	0	-0.038	-0.027	22.849	0.007	0.007	0.000	0.000	0.000	0.000
35	X	39	PHE	0	0.062	0.041	23.841	0.004	0.004	0.000	0.000	0.000	0.000
36	X	40	ILE	0	-0.113	-0.054	18.645	-0.028	-0.028	0.000	0.000	0.000	0.000
37	X	41	ASN	0	0.055	0.033	21.071	0.006	0.006	0.000	0.000	0.000	0.000
38	X	42	PRO	0	0.174	0.064	19.138	-0.013	-0.013	0.000	0.000	0.000	0.000
39	X	43	HIS	0	-0.121	-0.061	16.294	0.028	0.028	0.000	0.000	0.000	0.000
40	X	44	GLN	0	0.020	0.004	16.253	-0.015	-0.015	0.000	0.000	0.000	0.000
41	X	45	GLU	-1	-0.799	-0.878	15.581	0.090	0.090	0.000	0.000	0.000	0.000
42	X	46	LYS	1	0.910	0.954	12.674	0.139	0.139	0.000	0.000	0.000	0.000
43	X	47	LEU	0	-0.034	-0.013	11.706	-0.039	-0.039	0.000	0.000	0.000	0.000
44	X	48	LEU	0	0.017	0.009	11.979	-0.074	-0.074	0.000	0.000	0.000	0.000
45	X	49	LYS	1	0.902	0.961	10.339	-0.265	-0.265	0.000	0.000	0.000	0.000
46	X	50	ILE	0	-0.043	-0.007	6.793	0.155	0.155	0.000	0.000	0.000	0.000
47	X	51	LEU	0	-0.017	-0.006	7.490	-0.143	-0.143	0.000	0.000	0.000	0.000
48	X	52	ALA	0	0.042	0.021	9.597	-0.003	-0.003	0.000	0.000	0.000	0.000
49	X	53	LYS	1	0.920	0.967	5.196	-1.167	-1.167	0.000	0.000	0.000	0.000
50	X	54	THR	0	-0.106	-0.052	5.602	-0.057	-0.057	0.000	0.000	0.000	0.000
51	X	55	TYR	0	-0.023	-0.018	6.565	-0.073	-0.073	0.000	0.000	0.000	0.000
52	X	56	GLY	0	0.029	0.051	8.853	0.025	0.025	0.000	0.000	0.000	0.000
53	X	57	LEU	0	-0.061	-0.040	9.411	0.006	0.006	0.000	0.000	0.000	0.000
54	X	58	ALA	0	0.036	0.021	11.562	0.094	0.094	0.000	0.000	0.000	0.000
55	X	59	CYS	0	-0.047	-0.033	12.779	-0.144	-0.144	0.000	0.000	0.000	0.000
56	X	60	SER	0	-0.003	0.022	14.537	0.072	0.072	0.000	0.000	0.000	0.000
57	X	61	SER	0	-0.042	-0.055	17.051	-0.060	-0.060	0.000	0.000	0.000	0.000
58	X	62	SER	0	0.085	0.036	18.537	0.015	0.015	0.000	0.000	0.000	0.000
59	X	63	GLY	0	0.026	0.015	20.568	-0.002	-0.002	0.000	0.000	0.000	0.000
60	X	64	GLU	-1	-0.942	-0.978	15.508	0.437	0.437	0.000	0.000	0.000	0.000
61	X	65	PHE	0	-0.055	-0.024	19.805	0.016	0.016	0.000	0.000	0.000	0.000
62	X	66	VAL	0	-0.031	-0.012	23.469	-0.010	-0.010	0.000	0.000	0.000	0.000
63	X	67	SER	0	-0.021	-0.011	23.497	-0.004	-0.004	0.000	0.000	0.000	0.000
64	X	68	SER	0	-0.038	-0.031	23.499	-0.004	-0.004	0.000	0.000	0.000	0.000
65	X	69	GLU	-1	-0.923	-0.955	23.121	0.028	0.028	0.000	0.000	0.000	0.000
66	X	70	TYR	0	-0.135	-0.064	22.691	-0.016	-0.016	0.000	0.000	0.000	0.000
67	X	71	VAL	0	-0.006	0.014	19.462	0.013	0.013	0.000	0.000	0.000	0.000
68	X	72	ARG	1	0.851	0.930	22.706	-0.078	-0.078	0.000	0.000	0.000	0.000
69	X	73	VAL	0	-0.015	-0.018	16.505	0.025	0.025	0.000	0.000	0.000	0.000
70	X	74	LEU	0	0.041	0.023	19.178	-0.028	-0.028	0.000	0.000	0.000	0.000
71	X	75	LEU	0	-0.028	-0.024	14.735	0.037	0.037	0.000	0.000	0.000	0.000
72	X	76	TYR	0	0.004	-0.015	16.551	-0.019	-0.019	0.000	0.000	0.000	0.000
73	X	77	PRO	0	0.011	0.015	16.534	0.050	0.050	0.000	0.000	0.000	0.000
74	X	78	ASP	-1	-0.877	-0.949	15.312	0.592	0.592	0.000	0.000	0.000	0.000
75	X	79	TYR	0	-0.133	-0.068	18.145	0.005	0.005	0.000	0.000	0.000	0.000
76	X	80	PHE	0	-0.022	0.004	20.824	-0.017	-0.017	0.000	0.000	0.000	0.000
77	X	81	GLN	0	0.044	-0.008	20.468	0.038	0.038	0.000	0.000	0.000	0.000
78	X	82	PRO	0	-0.096	-0.014	19.777	-0.017	-0.017	0.000	0.000	0.000	0.000
79	X	83	GLU	-1	-0.917	-0.961	23.128	0.185	0.185	0.000	0.000	0.000	0.000
80	X	84	PHE	0	-0.018	-0.019	25.350	-0.008	-0.008	0.000	0.000	0.000	0.000
81	X	85	SER	0	-0.002	-0.010	26.559	-0.010	-0.010	0.000	0.000	0.000	0.000
82	X	86	ASP	-1	-0.775	-0.881	25.166	0.155	0.155	0.000	0.000	0.000	0.000
83	X	87	PHE	0	-0.038	-0.029	20.667	-0.010	-0.010	0.000	0.000	0.000	0.000
84	X	88	GLU	-1	-0.966	-0.987	26.106	0.051	0.051	0.000	0.000	0.000	0.000
85	X	89	ILE	0	-0.042	-0.028	25.770	-0.014	-0.014	0.000	0.000	0.000	0.000
86	X	90	SER	0	0.007	0.012	30.212	0.004	0.004	0.000	0.000	0.000	0.000
87	X	91	LEU	0	-0.023	-0.001	33.004	-0.004	-0.004	0.000	0.000	0.000	0.000
88	X	92	GLN	0	0.001	-0.010	34.647	-0.004	-0.004	0.000	0.000	0.000	0.000
89	X	93	GLU	-1	-0.801	-0.913	37.986	0.039	0.039	0.000	0.000	0.000	0.000
90	X	94	ILE	0	-0.042	-0.031	39.011	-0.002	-0.002	0.000	0.000	0.000	0.000
91	X	95	VAL	0	-0.014	0.001	42.319	-0.001	-0.001	0.000	0.000	0.000	0.000
92	X	96	TYR	0	-0.032	-0.026	45.638	-0.002	-0.002	0.000	0.000	0.000	0.000
93	X	97	SER	0	0.017	0.011	44.612	-0.003	-0.003	0.000	0.000	0.000	0.000
94	X	98	ASN	0	0.108	0.100	39.685	0.001	0.001	0.000	0.000	0.000	0.000
95	X	99	LYS	1	0.826	0.880	44.239	-0.014	-0.014	0.000	0.000	0.000	0.000
96	X	100	PHE	0	-0.010	0.000	41.436	0.001	0.001	0.000	0.000	0.000	0.000
97	X	101	GLU	-1	-0.735	-0.858	33.904	-0.002	-0.002	0.000	0.000	0.000	0.000
98	X	102	TYR	0	0.015	-0.002	36.964	-0.003	-0.003	0.000	0.000	0.000	0.000
99	X	103	LEU	0	-0.069	-0.042	39.285	-0.002	-0.002	0.000	0.000	0.000	0.000
100	X	104	THR	0	0.061	-0.050	38.409	-0.001	-0.001	0.000	0.000	0.000	0.000
101	X	105	HIS	0	0.104	0.059	33.363	0.004	0.004	0.000	0.000	0.000	0.000
102	X	106	ALA	0	-0.029	-0.025	37.785	-0.002	-0.002	0.000	0.000	0.000	0.000
103	X	107	LYS	1	0.757	0.887	40.507	0.008	0.008	0.000	0.000	0.000	0.000
104	X	108	ILE	0	0.070	0.055	36.522	0.000	0.000	0.000	0.000	0.000	0.000
105	X	109	LEU	0	-0.023	-0.003	34.774	-0.002	-0.002	0.000	0.000	0.000	0.000
106	X	110	GLY	0	0.094	0.042	38.588	-0.003	-0.003	0.000	0.000	0.000	0.000
107	X	111	THR	0	-0.236	-0.097	42.309	-0.002	-0.002	0.000	0.000	0.000	0.000
108	X	112	VAL	0	0.024	0.010	44.667	-0.002	-0.002	0.000	0.000	0.000	0.000
109	X	113	ILE	0	-0.083	-0.043	47.577	0.000	0.000	0.000	0.000	0.000	0.000
110	X	114	ASN	0	-0.040	-0.017	46.968	0.001	0.001	0.000	0.000	0.000	0.000
111	X	115	GLN	0	0.050	-0.018	45.290	0.001	0.001	0.000	0.000	0.000	0.000
112	X	116	LEU	0	0.026	0.022	41.031	0.000	0.000	0.000	0.000	0.000	0.000
113	X	117	GLY	0	0.058	0.063	40.608	-0.002	-0.002	0.000	0.000	0.000	0.000
114	X	118	ILE	0	-0.063	-0.025	35.422	-0.001	-0.001	0.000	0.000	0.000	0.000
115	X	119	GLU	-1	-0.882	-0.957	32.618	-0.030	-0.030	0.000	0.000	0.000	0.000
116	X	120	ARG	1	1.007	0.989	26.009	0.069	0.069	0.000	0.000	0.000	0.000
117	X	121	LYS	1	0.881	0.947	23.364	0.067	0.067	0.000	0.000	0.000	0.000
118	X	122	LEU	0	-0.027	0.002	28.765	0.008	0.008	0.000	0.000	0.000	0.000
119	X	123	PHE	0	-0.040	-0.027	30.890	0.006	0.006	0.000	0.000	0.000	0.000
120	X	124	GLY	0	0.019	0.003	28.435	-0.006	-0.006	0.000	0.000	0.000	0.000
121	X	125	ASP	-1	-0.761	-0.882	27.621	0.025	0.025	0.000	0.000	0.000	0.000
122	X	126	ILE	0	-0.056	-0.041	30.233	0.003	0.003	0.000	0.000	0.000	0.000
123	X	127	LEU	0	0.015	0.023	30.751	-0.003	-0.003	0.000	0.000	0.000	0.000
124	X	128	VAL	0	-0.050	-0.052	34.654	-0.001	-0.001	0.000	0.000	0.000	0.000
125	X	129	ASP	-1	-0.841	-0.902	35.814	0.024	0.024	0.000	0.000	0.000	0.000
126	X	130	GLU	-1	-0.931	-0.965	38.660	0.030	0.030	0.000	0.000	0.000	0.000
127	X	131	GLU	-1	-1.019	-1.041	42.087	0.022	0.022	0.000	0.000	0.000	0.000
128	X	132	ARG	1	0.939	0.991	41.076	-0.034	-0.034	0.000	0.000	0.000	0.000
129	X	133	ALA	0	0.022	0.016	39.147	-0.002	-0.002	0.000	0.000	0.000	0.000
130	X	134	GLN	0	0.016	0.003	35.741	0.003	0.003	0.000	0.000	0.000	0.000
131	X	135	ILE	0	-0.040	-0.017	34.281	-0.005	-0.005	0.000	0.000	0.000	0.000
132	X	136	MET	0	-0.001	0.041	29.163	0.006	0.006	0.000	0.000	0.000	0.000
133	X	137	ILE	0	-0.013	-0.009	31.908	-0.008	-0.008	0.000	0.000	0.000	0.000
134	X	138	ASN	0	0.046	0.016	30.241	0.013	0.013	0.000	0.000	0.000	0.000
135	X	139	GLN	0	0.007	-0.009	31.780	-0.003	-0.003	0.000	0.000	0.000	0.000
136	X	140	GLN	0	-0.010	0.009	31.844	-0.008	-0.008	0.000	0.000	0.000	0.000
137	X	141	PHE	0	-0.056	-0.041	32.706	-0.005	-0.005	0.000	0.000	0.000	0.000
138	X	142	LEU	0	0.064	0.037	36.862	-0.003	-0.003	0.000	0.000	0.000	0.000
139	X	143	LEU	0	0.011	0.009	38.792	-0.002	-0.002	0.000	0.000	0.000	0.000
140	X	144	LEU	0	-0.021	0.008	39.041	-0.002	-0.002	0.000	0.000	0.000	0.000
141	X	145	PHE	0	0.033	-0.007	35.552	-0.003	-0.003	0.000	0.000	0.000	0.000
142	X	146	GLN	0	-0.035	-0.039	40.753	-0.002	-0.002	0.000	0.000	0.000	0.000
143	X	147	ASP	-1	-0.926	-0.968	43.294	0.018	0.018	0.000	0.000	0.000	0.000
144	X	148	GLY	0	-0.054	-0.022	44.227	-0.002	-0.002	0.000	0.000	0.000	0.000
145	X	149	LEU	0	0.000	-0.004	40.634	-0.003	-0.003	0.000	0.000	0.000	0.000
146	X	150	LYS	1	0.928	0.970	44.367	-0.014	-0.014	0.000	0.000	0.000	0.000
147	X	151	LYS	1	0.895	0.940	47.310	0.002	0.002	0.000	0.000	0.000	0.000
148	X	152	ILE	0	0.020	0.056	43.583	-0.002	-0.002	0.000	0.000	0.000	0.000
149	X	153	GLY	0	0.038	0.015	46.771	0.000	0.000	0.000	0.000	0.000	0.000
150	X	154	ARG	1	0.857	0.905	49.094	0.002	0.002	0.000	0.000	0.000	0.000
151	X	155	ILE	0	-0.036	0.015	47.718	0.000	0.000	0.000	0.000	0.000	0.000
152	X	156	PRO	0	-0.002	-0.001	49.590	-0.001	-0.001	0.000	0.000	0.000	0.000
153	X	157	VAL	0	0.015	0.011	44.849	0.001	0.001	0.000	0.000	0.000	0.000
154	X	158	SER	0	-0.042	-0.040	46.731	-0.002	-0.002	0.000	0.000	0.000	0.000
155	X	159	LEU	0	0.004	0.017	39.904	0.001	0.001	0.000	0.000	0.000	0.000
156	X	160	GLU	-1	-0.917	-0.957	42.369	0.035	0.035	0.000	0.000	0.000	0.000
157	X	161	GLU	-1	-0.862	-0.931	37.014	0.063	0.063	0.000	0.000	0.000	0.000
158	X	162	ARG	1	0.849	0.955	37.645	-0.046	-0.046	0.000	0.000	0.000	0.000
159	X	163	PRO	0	0.045	0.013	35.675	0.003	0.003	0.000	0.000	0.000	0.000
160	X	164	PHE	0	0.072	0.011	30.128	-0.002	-0.002	0.000	0.000	0.000	0.000
161	X	165	THR	0	-0.030	-0.021	32.540	0.003	0.003	0.000	0.000	0.000	0.000
162	X	166	GLU	-1	-0.982	-1.003	34.294	0.057	0.057	0.000	0.000	0.000	0.000
163	X	167	LYS	1	0.865	0.969	28.846	-0.086	-0.086	0.000	0.000	0.000	0.000
164	X	168	ILE	0	-0.018	-0.014	34.124	0.003	0.003	0.000	0.000	0.000	0.000
165	X	169	ASP	-1	-0.908	-0.953	30.842	0.055	0.055	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(X:5:GLY)