FMO DATABASE

FMODB ID: R5V78

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1721090.173225
FMO2-HF: Nuclear repulsion	1654676.971629
FMO2-HF: Total energy	-66413.201596
FMO2-MP2: Total energy	-66610.499373

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.
-1.748	0.655	0.404	-1.257	-1.55	0

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 : 0.031 / 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].
3	X	7	TYR	0	0.036	0.012	2.595	-1.101	1.302	0.404	-1.257	-1.550
4	X	8	GLN	0	-0.008	-0.001	6.313	0.015	0.015	0.000	0.000	0.000
5	X	9	HIS	0	-0.003	0.001	10.146	-0.122	-0.122	0.000	0.000	0.000
6	X	10	PHE	0	0.030	0.013	10.030	0.112	0.112	0.000	0.000	0.000
7	X	11	SER	0	-0.027	-0.035	14.093	0.015	0.015	0.000	0.000	0.000
8	X	12	ILE	0	-0.012	-0.035	17.913	-0.003	-0.003	0.000	0.000	0.000
9	X	13	GLU	-1	-0.926	-0.961	20.882	-0.208	-0.208	0.000	0.000	0.000
10	X	14	ASP	-1	-0.754	-0.846	16.313	-0.378	-0.378	0.000	0.000	0.000
11	X	15	ARG	1	0.934	0.976	18.130	0.340	0.340	0.000	0.000	0.000
12	X	16	PRO	0	0.044	0.023	19.128	0.009	0.009	0.000	0.000	0.000
13	X	17	PHE	0	-0.036	-0.015	15.837	0.030	0.030	0.000	0.000	0.000
14	X	18	LEU	0	0.023	0.007	13.040	0.020	0.020	0.000	0.000	0.000
15	X	19	ASP	-1	-0.901	-0.953	16.382	-0.273	-0.273	0.000	0.000	0.000
16	X	20	LYS	1	0.787	0.870	19.058	0.134	0.134	0.000	0.000	0.000
17	X	21	GLY	0	0.029	0.013	15.868	0.030	0.030	0.000	0.000	0.000
18	X	22	MET	0	0.010	0.008	14.191	0.007	0.007	0.000	0.000	0.000
19	X	23	GLU	-1	-0.868	-0.906	16.678	-0.072	-0.072	0.000	0.000	0.000
20	X	24	TRP	0	-0.030	-0.030	18.054	0.021	0.021	0.000	0.000	0.000
21	X	25	ILE	0	0.039	0.023	12.283	0.033	0.033	0.000	0.000	0.000
22	X	26	LYS	1	0.833	0.925	16.390	0.079	0.079	0.000	0.000	0.000
23	X	27	LYS	1	0.819	0.887	19.038	0.023	0.023	0.000	0.000	0.000
24	X	28	VAL	0	0.028	0.048	17.248	0.009	0.009	0.000	0.000	0.000
25	X	29	GLU	-1	-0.908	-0.967	16.061	-0.049	-0.049	0.000	0.000	0.000
26	X	30	ASP	-1	-0.875	-0.919	19.415	-0.018	-0.018	0.000	0.000	0.000
27	X	31	SER	0	-0.069	-0.054	22.386	0.005	0.005	0.000	0.000	0.000
28	X	32	TYR	0	-0.006	0.011	19.514	0.019	0.019	0.000	0.000	0.000
29	X	33	ALA	0	0.030	0.030	22.076	0.020	0.020	0.000	0.000	0.000
30	X	34	PRO	0	0.019	-0.001	20.515	-0.001	-0.001	0.000	0.000	0.000
31	X	35	PHE	0	-0.024	-0.005	19.795	-0.035	-0.035	0.000	0.000	0.000
32	X	36	LEU	0	0.000	0.012	20.390	0.025	0.025	0.000	0.000	0.000
33	X	37	THR	0	-0.040	-0.016	19.008	-0.016	-0.016	0.000	0.000	0.000
34	X	38	PRO	0	0.007	-0.002	22.138	0.007	0.007	0.000	0.000	0.000
35	X	39	PHE	0	0.049	0.042	23.275	0.006	0.006	0.000	0.000	0.000
36	X	40	ILE	0	-0.089	-0.041	18.198	-0.028	-0.028	0.000	0.000	0.000
37	X	41	ASN	0	0.054	0.038	20.903	0.010	0.010	0.000	0.000	0.000
38	X	42	PRO	0	0.122	0.054	19.257	-0.005	-0.005	0.000	0.000	0.000
39	X	43	HIS	0	-0.047	-0.033	16.405	0.036	0.036	0.000	0.000	0.000
40	X	44	GLN	0	0.012	-0.003	16.016	-0.011	-0.011	0.000	0.000	0.000
41	X	45	GLU	-1	-0.787	-0.872	15.624	0.155	0.155	0.000	0.000	0.000
42	X	46	LYS	1	0.882	0.936	12.255	-0.018	-0.018	0.000	0.000	0.000
43	X	47	LEU	0	-0.047	-0.018	11.341	-0.052	-0.052	0.000	0.000	0.000
44	X	48	LEU	0	0.018	0.006	11.414	-0.081	-0.081	0.000	0.000	0.000
45	X	49	LYS	1	0.791	0.896	10.392	-0.408	-0.408	0.000	0.000	0.000
46	X	50	ILE	0	-0.073	-0.024	6.289	0.205	0.205	0.000	0.000	0.000
47	X	51	LEU	0	-0.003	-0.002	6.931	-0.161	-0.161	0.000	0.000	0.000
48	X	52	ALA	0	0.026	0.007	9.238	-0.023	-0.023	0.000	0.000	0.000
49	X	53	LYS	1	0.933	0.956	4.833	-1.794	-1.794	0.000	0.000	0.000
50	X	54	THR	0	-0.096	-0.043	5.661	-0.051	-0.051	0.000	0.000	0.000
51	X	55	TYR	0	-0.012	-0.007	6.603	-0.116	-0.116	0.000	0.000	0.000
52	X	56	GLY	0	-0.031	-0.001	8.453	-0.035	-0.035	0.000	0.000	0.000
53	X	57	LEU	0	-0.037	-0.014	9.110	0.153	0.153	0.000	0.000	0.000
54	X	58	ALA	0	0.042	0.034	10.946	0.125	0.125	0.000	0.000	0.000
55	X	59	CYS	0	-0.053	-0.033	11.767	-0.158	-0.158	0.000	0.000	0.000
56	X	60	SER	0	0.003	0.022	13.749	0.092	0.092	0.000	0.000	0.000
57	X	61	SER	0	-0.019	-0.041	16.283	-0.070	-0.070	0.000	0.000	0.000
58	X	62	SER	0	0.087	0.043	18.443	0.015	0.015	0.000	0.000	0.000
59	X	63	GLY	0	0.037	0.022	20.624	-0.001	-0.001	0.000	0.000	0.000
60	X	64	GLU	-1	-0.835	-0.913	14.744	0.492	0.492	0.000	0.000	0.000
61	X	65	PHE	0	-0.057	-0.027	19.580	0.020	0.020	0.000	0.000	0.000
62	X	66	VAL	0	-0.017	-0.013	23.152	-0.012	-0.012	0.000	0.000	0.000
63	X	67	SER	0	-0.040	-0.011	22.895	-0.005	-0.005	0.000	0.000	0.000
64	X	68	SER	0	-0.026	-0.025	23.517	-0.005	-0.005	0.000	0.000	0.000
65	X	69	GLU	-1	-0.936	-0.966	23.031	0.041	0.041	0.000	0.000	0.000
66	X	70	TYR	0	-0.118	-0.059	22.729	-0.015	-0.015	0.000	0.000	0.000
67	X	71	VAL	0	-0.004	0.014	19.487	0.013	0.013	0.000	0.000	0.000
68	X	72	ARG	1	0.833	0.915	21.986	-0.101	-0.101	0.000	0.000	0.000
69	X	73	VAL	0	-0.001	-0.016	15.661	0.026	0.026	0.000	0.000	0.000
70	X	74	LEU	0	0.013	0.025	18.316	-0.030	-0.030	0.000	0.000	0.000
71	X	75	LEU	0	-0.011	-0.025	14.006	0.042	0.042	0.000	0.000	0.000
72	X	76	TYR	0	0.026	-0.015	15.870	-0.029	-0.029	0.000	0.000	0.000
73	X	77	PRO	0	0.002	0.008	15.776	0.058	0.058	0.000	0.000	0.000
74	X	78	ASP	-1	-0.900	-0.962	14.425	0.615	0.615	0.000	0.000	0.000
75	X	79	TYR	0	-0.108	-0.060	17.317	0.005	0.005	0.000	0.000	0.000
76	X	80	PHE	0	-0.002	0.007	19.988	-0.025	-0.025	0.000	0.000	0.000
77	X	81	GLN	0	0.004	-0.031	19.533	0.044	0.044	0.000	0.000	0.000
78	X	82	PRO	0	-0.108	-0.025	19.190	-0.018	-0.018	0.000	0.000	0.000
79	X	83	GLU	-1	-0.895	-0.935	22.485	0.210	0.210	0.000	0.000	0.000
80	X	84	PHE	0	-0.026	-0.030	25.139	-0.005	-0.005	0.000	0.000	0.000
81	X	85	SER	0	-0.006	-0.022	26.430	-0.011	-0.011	0.000	0.000	0.000
82	X	86	ASP	-1	-0.816	-0.894	24.314	0.178	0.178	0.000	0.000	0.000
83	X	87	PHE	0	-0.037	-0.021	20.056	-0.008	-0.008	0.000	0.000	0.000
84	X	88	GLU	-1	-0.881	-0.937	25.105	0.062	0.062	0.000	0.000	0.000
85	X	89	ILE	0	-0.049	-0.031	25.264	-0.014	-0.014	0.000	0.000	0.000
86	X	90	SER	0	-0.050	-0.047	29.579	0.003	0.003	0.000	0.000	0.000
87	X	91	LEU	0	-0.017	-0.012	32.745	-0.003	-0.003	0.000	0.000	0.000
88	X	92	GLN	0	0.013	-0.004	34.583	-0.005	-0.005	0.000	0.000	0.000
89	X	93	GLU	-1	-0.796	-0.897	37.877	0.047	0.047	0.000	0.000	0.000
90	X	94	ILE	0	-0.028	-0.033	39.015	-0.003	-0.003	0.000	0.000	0.000
91	X	95	VAL	0	0.006	0.009	42.265	-0.002	-0.002	0.000	0.000	0.000
92	X	96	TYR	0	-0.017	-0.018	45.549	-0.003	-0.003	0.000	0.000	0.000
93	X	97	SER	0	-0.031	-0.003	44.131	-0.004	-0.004	0.000	0.000	0.000
94	X	98	ASN	0	0.056	-0.013	39.861	0.000	0.000	0.000	0.000	0.000
95	X	99	LYS	1	0.815	0.912	44.088	-0.022	-0.022	0.000	0.000	0.000
96	X	100	PHE	0	-0.011	-0.013	41.140	0.000	0.000	0.000	0.000	0.000
97	X	101	GLU	-1	-0.720	-0.876	34.485	0.004	0.004	0.000	0.000	0.000
98	X	102	TYR	0	0.016	0.004	36.821	-0.002	-0.002	0.000	0.000	0.000
99	X	103	LEU	0	-0.076	-0.030	39.380	-0.003	-0.003	0.000	0.000	0.000
100	X	104	THR	0	0.084	0.043	38.132	-0.001	-0.001	0.000	0.000	0.000
101	X	105	HIS	0	0.074	0.043	32.516	0.001	0.001	0.000	0.000	0.000
102	X	106	ALA	0	0.025	-0.001	37.577	-0.002	-0.002	0.000	0.000	0.000
103	X	107	LYS	1	0.715	0.860	40.134	0.002	0.002	0.000	0.000	0.000
104	X	108	ILE	0	0.065	0.046	36.069	0.002	0.002	0.000	0.000	0.000
105	X	109	LEU	0	-0.027	-0.010	34.005	-0.002	-0.002	0.000	0.000	0.000
106	X	110	GLY	0	0.038	0.026	37.960	-0.003	-0.003	0.000	0.000	0.000
107	X	111	THR	0	-0.183	-0.062	41.644	-0.002	-0.002	0.000	0.000	0.000
108	X	112	VAL	0	0.038	0.001	44.204	-0.002	-0.002	0.000	0.000	0.000
109	X	113	ILE	0	-0.099	-0.034	46.762	-0.001	-0.001	0.000	0.000	0.000
110	X	114	ASN	0	-0.025	-0.013	46.761	0.001	0.001	0.000	0.000	0.000
111	X	115	GLN	0	0.028	0.010	44.851	-0.001	-0.001	0.000	0.000	0.000
112	X	116	LEU	0	0.066	0.033	40.236	-0.001	-0.001	0.000	0.000	0.000
113	X	117	GLY	0	0.054	0.033	39.944	-0.002	-0.002	0.000	0.000	0.000
114	X	118	ILE	0	-0.039	-0.008	34.396	-0.002	-0.002	0.000	0.000	0.000
115	X	119	GLU	-1	-0.879	-0.948	31.201	-0.024	-0.024	0.000	0.000	0.000
116	X	120	ARG	1	0.984	0.975	26.584	0.059	0.059	0.000	0.000	0.000
117	X	121	LYS	1	0.849	0.936	23.678	0.027	0.027	0.000	0.000	0.000
118	X	122	LEU	0	-0.012	-0.004	28.020	0.009	0.009	0.000	0.000	0.000
119	X	123	PHE	0	-0.033	-0.019	30.335	0.006	0.006	0.000	0.000	0.000
120	X	124	GLY	0	0.024	0.004	28.146	-0.005	-0.005	0.000	0.000	0.000
121	X	125	ASP	-1	-0.764	-0.895	27.332	0.048	0.048	0.000	0.000	0.000
122	X	126	ILE	0	-0.031	0.000	29.954	0.005	0.005	0.000	0.000	0.000
123	X	127	LEU	0	-0.033	-0.010	30.404	-0.001	-0.001	0.000	0.000	0.000
124	X	128	VAL	0	-0.024	-0.028	34.472	0.000	0.000	0.000	0.000	0.000
125	X	129	ASP	-1	-0.826	-0.889	35.169	0.037	0.037	0.000	0.000	0.000
126	X	130	GLU	-1	-0.806	-0.904	38.275	0.035	0.035	0.000	0.000	0.000
127	X	131	GLU	-1	-1.040	-1.024	42.040	0.030	0.030	0.000	0.000	0.000
128	X	132	ARG	1	0.902	0.955	40.433	-0.042	-0.042	0.000	0.000	0.000
129	X	133	ALA	0	0.014	-0.001	39.091	-0.002	-0.002	0.000	0.000	0.000
130	X	134	GLN	0	-0.004	0.001	35.742	0.004	0.004	0.000	0.000	0.000
131	X	135	ILE	0	-0.032	-0.012	33.825	-0.005	-0.005	0.000	0.000	0.000
132	X	136	MET	0	0.012	0.038	28.002	0.006	0.006	0.000	0.000	0.000
133	X	137	ILE	0	-0.017	-0.019	31.555	-0.009	-0.009	0.000	0.000	0.000
134	X	138	ASN	0	0.041	0.020	30.022	0.016	0.016	0.000	0.000	0.000
135	X	139	GLN	0	0.026	0.012	31.203	-0.005	-0.005	0.000	0.000	0.000
136	X	140	GLN	0	-0.075	-0.049	30.052	-0.013	-0.013	0.000	0.000	0.000
137	X	141	PHE	0	-0.034	-0.025	32.719	-0.006	-0.006	0.000	0.000	0.000
138	X	142	LEU	0	0.018	0.023	36.217	-0.004	-0.004	0.000	0.000	0.000
139	X	143	LEU	0	0.039	0.017	37.928	-0.002	-0.002	0.000	0.000	0.000
140	X	144	LEU	0	-0.034	-0.003	38.148	-0.003	-0.003	0.000	0.000	0.000
141	X	145	PHE	0	0.063	0.015	34.712	-0.004	-0.004	0.000	0.000	0.000
142	X	146	GLN	0	-0.029	-0.027	40.001	-0.003	-0.003	0.000	0.000	0.000
143	X	147	ASP	-1	-0.904	-0.961	42.796	0.025	0.025	0.000	0.000	0.000
144	X	148	GLY	0	-0.047	-0.041	43.825	-0.003	-0.003	0.000	0.000	0.000
145	X	149	LEU	0	0.005	0.004	39.935	-0.003	-0.003	0.000	0.000	0.000
146	X	150	LYS	1	0.831	0.913	43.859	-0.021	-0.021	0.000	0.000	0.000
147	X	151	LYS	1	0.868	0.916	47.366	-0.003	-0.003	0.000	0.000	0.000
148	X	152	ILE	0	0.039	0.042	43.470	-0.001	-0.001	0.000	0.000	0.000
149	X	153	GLY	0	0.060	0.039	46.804	0.000	0.000	0.000	0.000	0.000
150	X	154	ARG	1	0.845	0.910	49.097	-0.002	-0.002	0.000	0.000	0.000
151	X	155	ILE	0	0.032	0.032	47.156	0.000	0.000	0.000	0.000	0.000
152	X	156	PRO	0	-0.004	0.000	49.649	-0.001	-0.001	0.000	0.000	0.000
153	X	157	VAL	0	0.002	0.005	45.062	0.001	0.001	0.000	0.000	0.000
154	X	158	SER	0	-0.002	-0.010	46.270	-0.002	-0.002	0.000	0.000	0.000
155	X	159	LEU	0	-0.031	0.010	39.769	0.000	0.000	0.000	0.000	0.000
156	X	160	GLU	-1	-0.849	-0.911	42.048	0.044	0.044	0.000	0.000	0.000
157	X	161	GLU	-1	-0.814	-0.876	35.990	0.077	0.077	0.000	0.000	0.000
158	X	162	ARG	1	0.738	0.853	37.753	-0.055	-0.055	0.000	0.000	0.000
159	X	163	PRO	0	0.039	0.017	35.792	0.004	0.004	0.000	0.000	0.000
160	X	164	PHE	0	0.069	0.023	30.338	-0.002	-0.002	0.000	0.000	0.000
161	X	165	THR	0	-0.060	-0.034	32.292	0.004	0.004	0.000	0.000	0.000
162	X	166	GLU	-1	-0.899	-0.942	34.296	0.065	0.065	0.000	0.000	0.000
163	X	167	LYS	1	0.843	0.934	29.457	-0.091	-0.091	0.000	0.000	0.000
164	X	168	ILE	0	0.008	0.005	33.316	0.003	0.003	0.000	0.000	0.000
165	X	169	ASP	-1	-0.977	-0.984	31.075	0.075	0.075	0.000	0.000	0.000

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