FMO DATABASE

FMODB ID: V21L1

Calculation Name: 2FPH-X-Xray311

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 2FPH

Chain ID: X

ChEMBL ID:

UniProt ID: Q8DNW3

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

Apendix: None

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	165
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1722986.71204
FMO2-HF: Nuclear repulsion	1656577.376538
FMO2-HF: Total energy	-66409.335502
FMO2-MP2: Total energy	-66606.885117

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.
0.092	2.328	0.072	-1.081	-1.227	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 : 0.039 / q_NPA : 0.022

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	0.039	0.009	3.310	0.093	2.329	0.072	-1.081	-1.227	0.002
4	X	8	GLN	0	-0.023	-0.010	6.329	0.084	0.084	0.000	0.000	0.000	0.000
5	X	9	HIS	0	0.006	0.001	10.016	-0.177	-0.177	0.000	0.000	0.000	0.000
6	X	10	PHE	0	0.026	0.016	10.088	0.122	0.122	0.000	0.000	0.000	0.000
7	X	11	SER	0	-0.014	-0.006	14.177	0.032	0.032	0.000	0.000	0.000	0.000
8	X	12	ILE	0	0.012	-0.022	17.939	0.002	0.002	0.000	0.000	0.000	0.000
9	X	13	GLU	-1	-0.938	-0.967	20.811	-0.244	-0.244	0.000	0.000	0.000	0.000
10	X	14	ASP	-1	-0.765	-0.881	16.247	-0.478	-0.478	0.000	0.000	0.000	0.000
11	X	15	ARG	1	0.910	0.965	18.561	0.378	0.378	0.000	0.000	0.000	0.000
12	X	16	PRO	0	0.060	0.029	19.606	0.008	0.008	0.000	0.000	0.000	0.000
13	X	17	PHE	0	-0.025	-0.008	16.578	0.030	0.030	0.000	0.000	0.000	0.000
14	X	18	LEU	0	0.026	-0.005	13.797	0.017	0.017	0.000	0.000	0.000	0.000
15	X	19	ASP	-1	-0.901	-0.944	17.003	-0.321	-0.321	0.000	0.000	0.000	0.000
16	X	20	LYS	1	0.912	0.960	19.610	0.167	0.167	0.000	0.000	0.000	0.000
17	X	21	GLY	0	-0.023	-0.010	16.517	0.029	0.029	0.000	0.000	0.000	0.000
18	X	22	MET	0	0.020	0.009	13.978	-0.001	-0.001	0.000	0.000	0.000	0.000
19	X	23	GLU	-1	-0.954	-0.971	16.949	-0.132	-0.132	0.000	0.000	0.000	0.000
20	X	24	TRP	0	-0.045	-0.044	18.378	0.027	0.027	0.000	0.000	0.000	0.000
21	X	25	ILE	0	0.047	0.019	12.739	0.032	0.032	0.000	0.000	0.000	0.000
22	X	26	LYS	1	0.956	0.992	16.735	0.148	0.148	0.000	0.000	0.000	0.000
23	X	27	LYS	1	0.920	0.970	19.296	0.091	0.091	0.000	0.000	0.000	0.000
24	X	28	VAL	0	0.006	0.032	17.845	0.017	0.017	0.000	0.000	0.000	0.000
25	X	29	GLU	-1	-0.960	-0.983	15.362	-0.114	-0.114	0.000	0.000	0.000	0.000
26	X	30	ASP	-1	-0.968	-0.995	19.325	-0.051	-0.051	0.000	0.000	0.000	0.000
27	X	31	SER	0	-0.102	-0.078	22.748	0.015	0.015	0.000	0.000	0.000	0.000
28	X	32	TYR	0	0.032	0.022	19.856	0.024	0.024	0.000	0.000	0.000	0.000
29	X	33	ALA	0	-0.011	-0.006	22.234	0.019	0.019	0.000	0.000	0.000	0.000
30	X	34	PRO	0	0.039	0.015	20.871	-0.008	-0.008	0.000	0.000	0.000	0.000
31	X	35	PHE	0	-0.050	-0.014	20.333	-0.026	-0.026	0.000	0.000	0.000	0.000
32	X	36	LEU	0	0.009	0.022	20.855	0.009	0.009	0.000	0.000	0.000	0.000
33	X	37	THR	0	-0.046	-0.015	19.453	-0.016	-0.016	0.000	0.000	0.000	0.000
34	X	38	PRO	0	-0.040	-0.028	22.697	0.010	0.010	0.000	0.000	0.000	0.000
35	X	39	PHE	0	0.067	0.045	23.690	0.000	0.000	0.000	0.000	0.000	0.000
36	X	40	ILE	0	-0.113	-0.055	18.574	-0.027	-0.027	0.000	0.000	0.000	0.000
37	X	41	ASN	0	0.058	0.035	21.078	0.002	0.002	0.000	0.000	0.000	0.000
38	X	42	PRO	0	0.177	0.066	19.144	-0.020	-0.020	0.000	0.000	0.000	0.000
39	X	43	HIS	0	-0.123	-0.062	16.300	0.015	0.015	0.000	0.000	0.000	0.000
40	X	44	GLN	0	0.017	0.002	16.260	-0.024	-0.024	0.000	0.000	0.000	0.000
41	X	45	GLU	-1	-0.798	-0.877	15.587	0.003	0.003	0.000	0.000	0.000	0.000
42	X	46	LYS	1	0.914	0.955	12.680	0.191	0.191	0.000	0.000	0.000	0.000
43	X	47	LEU	0	-0.039	-0.016	11.713	-0.073	-0.073	0.000	0.000	0.000	0.000
44	X	48	LEU	0	0.015	0.009	11.883	-0.093	-0.093	0.000	0.000	0.000	0.000
45	X	49	LYS	1	0.905	0.962	10.345	-0.158	-0.158	0.000	0.000	0.000	0.000
46	X	50	ILE	0	-0.045	-0.008	6.728	0.081	0.081	0.000	0.000	0.000	0.000
47	X	51	LEU	0	-0.017	-0.007	7.385	-0.223	-0.223	0.000	0.000	0.000	0.000
48	X	52	ALA	0	0.041	0.022	9.502	-0.005	-0.005	0.000	0.000	0.000	0.000
49	X	53	LYS	1	0.925	0.969	5.014	-0.733	-0.733	0.000	0.000	0.000	0.000
50	X	54	THR	0	-0.113	-0.055	5.554	-0.110	-0.110	0.000	0.000	0.000	0.000
51	X	55	TYR	0	-0.026	-0.019	6.502	0.008	0.008	0.000	0.000	0.000	0.000
52	X	56	GLY	0	0.030	0.051	8.720	0.046	0.046	0.000	0.000	0.000	0.000
53	X	57	LEU	0	-0.062	-0.041	9.282	0.049	0.049	0.000	0.000	0.000	0.000
54	X	58	ALA	0	0.034	0.020	11.383	0.061	0.061	0.000	0.000	0.000	0.000
55	X	59	CYS	0	-0.046	-0.033	12.578	-0.142	-0.142	0.000	0.000	0.000	0.000
56	X	60	SER	0	-0.007	0.020	14.376	0.068	0.068	0.000	0.000	0.000	0.000
57	X	61	SER	0	-0.043	-0.057	17.056	-0.056	-0.056	0.000	0.000	0.000	0.000
58	X	62	SER	0	0.085	0.035	18.542	0.018	0.018	0.000	0.000	0.000	0.000
59	X	63	GLY	0	0.034	0.020	20.573	0.003	0.003	0.000	0.000	0.000	0.000
60	X	64	GLU	-1	-0.944	-0.978	15.511	0.347	0.347	0.000	0.000	0.000	0.000
61	X	65	PHE	0	-0.064	-0.030	19.808	0.020	0.020	0.000	0.000	0.000	0.000
62	X	66	VAL	0	-0.029	-0.011	23.472	-0.006	-0.006	0.000	0.000	0.000	0.000
63	X	67	SER	0	-0.021	-0.012	23.500	-0.001	-0.001	0.000	0.000	0.000	0.000
64	X	68	SER	0	-0.019	-0.019	23.503	-0.002	-0.002	0.000	0.000	0.000	0.000
65	X	69	GLU	-1	-0.923	-0.955	23.125	-0.014	-0.014	0.000	0.000	0.000	0.000
66	X	70	TYR	0	-0.146	-0.070	22.696	-0.022	-0.022	0.000	0.000	0.000	0.000
67	X	71	VAL	0	-0.003	0.016	19.467	0.015	0.015	0.000	0.000	0.000	0.000
68	X	72	ARG	1	0.852	0.930	22.620	-0.041	-0.041	0.000	0.000	0.000	0.000
69	X	73	VAL	0	-0.018	-0.019	16.334	0.021	0.021	0.000	0.000	0.000	0.000
70	X	74	LEU	0	0.038	0.022	18.986	-0.023	-0.023	0.000	0.000	0.000	0.000
71	X	75	LEU	0	-0.030	-0.024	14.582	0.026	0.026	0.000	0.000	0.000	0.000
72	X	76	TYR	0	0.006	-0.014	16.373	-0.008	-0.008	0.000	0.000	0.000	0.000
73	X	77	PRO	0	0.010	0.013	16.361	0.042	0.042	0.000	0.000	0.000	0.000
74	X	78	ASP	-1	-0.876	-0.949	15.137	0.532	0.532	0.000	0.000	0.000	0.000
75	X	79	TYR	0	-0.136	-0.069	17.969	0.007	0.007	0.000	0.000	0.000	0.000
76	X	80	PHE	0	-0.022	0.004	20.640	-0.014	-0.014	0.000	0.000	0.000	0.000
77	X	81	GLN	0	0.041	-0.010	20.267	0.035	0.035	0.000	0.000	0.000	0.000
78	X	82	PRO	0	-0.095	-0.012	19.693	-0.016	-0.016	0.000	0.000	0.000	0.000
79	X	83	GLU	-1	-0.918	-0.963	23.014	0.162	0.162	0.000	0.000	0.000	0.000
80	X	84	PHE	0	-0.016	-0.017	25.354	-0.010	-0.010	0.000	0.000	0.000	0.000
81	X	85	SER	0	0.001	-0.008	26.562	-0.011	-0.011	0.000	0.000	0.000	0.000
82	X	86	ASP	-1	-0.780	-0.884	24.996	0.122	0.122	0.000	0.000	0.000	0.000
83	X	87	PHE	0	-0.039	-0.029	20.672	-0.012	-0.012	0.000	0.000	0.000	0.000
84	X	88	GLU	-1	-0.968	-0.989	26.007	0.022	0.022	0.000	0.000	0.000	0.000
85	X	89	ILE	0	-0.037	-0.025	25.777	-0.013	-0.013	0.000	0.000	0.000	0.000
86	X	90	SER	0	0.003	0.008	30.217	0.005	0.005	0.000	0.000	0.000	0.000
87	X	91	LEU	0	-0.014	0.006	33.007	-0.006	-0.006	0.000	0.000	0.000	0.000
88	X	92	GLN	0	-0.006	-0.015	34.652	-0.002	-0.002	0.000	0.000	0.000	0.000
89	X	93	GLU	-1	-0.794	-0.909	37.991	0.023	0.023	0.000	0.000	0.000	0.000
90	X	94	ILE	0	-0.045	-0.033	39.017	-0.002	-0.002	0.000	0.000	0.000	0.000
91	X	95	VAL	0	-0.011	0.002	42.324	-0.001	-0.001	0.000	0.000	0.000	0.000
92	X	96	TYR	0	-0.038	-0.030	45.643	-0.002	-0.002	0.000	0.000	0.000	0.000
93	X	97	SER	0	0.018	0.011	44.616	-0.002	-0.002	0.000	0.000	0.000	0.000
94	X	98	ASN	0	0.116	0.103	39.690	0.001	0.001	0.000	0.000	0.000	0.000
95	X	99	LYS	1	0.815	0.875	44.244	-0.003	-0.003	0.000	0.000	0.000	0.000
96	X	100	PHE	0	-0.013	-0.001	41.441	0.000	0.000	0.000	0.000	0.000	0.000
97	X	101	GLU	-1	-0.723	-0.851	33.909	-0.022	-0.022	0.000	0.000	0.000	0.000
98	X	102	TYR	0	0.010	-0.004	36.975	-0.004	-0.004	0.000	0.000	0.000	0.000
99	X	103	LEU	0	-0.072	-0.044	39.290	-0.002	-0.002	0.000	0.000	0.000	0.000
100	X	104	THR	0	0.060	-0.049	38.415	0.000	0.000	0.000	0.000	0.000	0.000
101	X	105	HIS	0	0.109	0.061	33.369	0.004	0.004	0.000	0.000	0.000	0.000
102	X	106	ALA	0	-0.038	-0.030	37.791	-0.002	-0.002	0.000	0.000	0.000	0.000
103	X	107	LYS	1	0.738	0.876	40.514	0.022	0.022	0.000	0.000	0.000	0.000
104	X	108	ILE	0	0.075	0.033	36.529	0.001	0.001	0.000	0.000	0.000	0.000
105	X	109	LEU	0	-0.024	-0.004	34.781	-0.002	-0.002	0.000	0.000	0.000	0.000
106	X	110	GLY	0	0.089	0.038	38.561	-0.003	-0.003	0.000	0.000	0.000	0.000
107	X	111	THR	0	-0.209	-0.062	42.219	-0.002	-0.002	0.000	0.000	0.000	0.000
108	X	112	VAL	0	0.014	0.006	44.552	-0.002	-0.002	0.000	0.000	0.000	0.000
109	X	113	ILE	0	-0.074	-0.041	47.537	0.000	0.000	0.000	0.000	0.000	0.000
110	X	114	ASN	0	-0.036	-0.016	46.977	0.001	0.001	0.000	0.000	0.000	0.000
111	X	115	GLN	0	0.057	-0.014	45.151	0.000	0.000	0.000	0.000	0.000	0.000
112	X	116	LEU	0	-0.002	0.018	41.032	0.000	0.000	0.000	0.000	0.000	0.000
113	X	117	GLY	0	0.065	0.066	40.491	-0.002	-0.002	0.000	0.000	0.000	0.000
114	X	118	ILE	0	-0.064	-0.025	35.284	-0.002	-0.002	0.000	0.000	0.000	0.000
115	X	119	GLU	-1	-0.881	-0.958	32.498	-0.054	-0.054	0.000	0.000	0.000	0.000
116	X	120	ARG	1	1.006	0.990	25.913	0.100	0.100	0.000	0.000	0.000	0.000
117	X	121	LYS	1	0.881	0.948	23.257	0.109	0.109	0.000	0.000	0.000	0.000
118	X	122	LEU	0	-0.031	-0.001	28.621	0.006	0.006	0.000	0.000	0.000	0.000
119	X	123	PHE	0	-0.041	-0.028	30.835	0.008	0.008	0.000	0.000	0.000	0.000
120	X	124	GLY	0	0.019	0.002	28.441	-0.008	-0.008	0.000	0.000	0.000	0.000
121	X	125	ASP	-1	-0.750	-0.876	27.626	-0.006	-0.006	0.000	0.000	0.000	0.000
122	X	126	ILE	0	-0.067	-0.048	30.238	0.005	0.005	0.000	0.000	0.000	0.000
123	X	127	LEU	0	0.023	0.031	30.753	-0.004	-0.004	0.000	0.000	0.000	0.000
124	X	128	VAL	0	-0.060	-0.058	34.658	0.000	0.000	0.000	0.000	0.000	0.000
125	X	129	ASP	-1	-0.817	-0.887	35.817	0.007	0.007	0.000	0.000	0.000	0.000
126	X	130	GLU	-1	-0.940	-0.970	38.663	0.017	0.017	0.000	0.000	0.000	0.000
127	X	131	GLU	-1	-1.028	-1.048	42.091	0.012	0.012	0.000	0.000	0.000	0.000
128	X	132	ARG	1	0.935	0.988	41.079	-0.022	-0.022	0.000	0.000	0.000	0.000
129	X	133	ALA	0	0.023	0.018	39.151	-0.002	-0.002	0.000	0.000	0.000	0.000
130	X	134	GLN	0	0.014	0.004	35.744	0.003	0.003	0.000	0.000	0.000	0.000
131	X	135	ILE	0	-0.042	-0.019	34.287	-0.005	-0.005	0.000	0.000	0.000	0.000
132	X	136	MET	0	0.008	0.046	29.168	0.006	0.006	0.000	0.000	0.000	0.000
133	X	137	ILE	0	-0.018	-0.012	31.913	-0.009	-0.009	0.000	0.000	0.000	0.000
134	X	138	ASN	0	0.048	0.015	30.083	0.013	0.013	0.000	0.000	0.000	0.000
135	X	139	GLN	0	0.005	-0.009	31.641	-0.001	-0.001	0.000	0.000	0.000	0.000
136	X	140	GLN	0	-0.014	0.008	31.684	-0.006	-0.006	0.000	0.000	0.000	0.000
137	X	141	PHE	0	-0.057	-0.042	32.555	-0.004	-0.004	0.000	0.000	0.000	0.000
138	X	142	LEU	0	0.062	0.037	36.697	-0.002	-0.002	0.000	0.000	0.000	0.000
139	X	143	LEU	0	0.012	0.009	38.659	-0.001	-0.001	0.000	0.000	0.000	0.000
140	X	144	LEU	0	-0.023	0.007	38.889	-0.002	-0.002	0.000	0.000	0.000	0.000
141	X	145	PHE	0	0.036	-0.005	35.543	-0.002	-0.002	0.000	0.000	0.000	0.000
142	X	146	GLN	0	-0.034	-0.037	40.728	-0.001	-0.001	0.000	0.000	0.000	0.000
143	X	147	ASP	-1	-0.930	-0.969	43.300	0.006	0.006	0.000	0.000	0.000	0.000
144	X	148	GLY	0	-0.057	-0.024	44.141	-0.002	-0.002	0.000	0.000	0.000	0.000
145	X	149	LEU	0	0.003	-0.003	40.640	-0.003	-0.003	0.000	0.000	0.000	0.000
146	X	150	LYS	1	0.928	0.972	44.373	-0.002	-0.002	0.000	0.000	0.000	0.000
147	X	151	LYS	1	0.892	0.939	47.316	0.013	0.013	0.000	0.000	0.000	0.000
148	X	152	ILE	0	0.023	0.057	43.589	-0.003	-0.003	0.000	0.000	0.000	0.000
149	X	153	GLY	0	0.043	0.018	46.777	0.001	0.001	0.000	0.000	0.000	0.000
150	X	154	ARG	1	0.852	0.903	49.100	0.011	0.011	0.000	0.000	0.000	0.000
151	X	155	ILE	0	-0.035	0.014	47.723	0.001	0.001	0.000	0.000	0.000	0.000
152	X	156	PRO	0	-0.004	-0.002	49.596	-0.001	-0.001	0.000	0.000	0.000	0.000
153	X	157	VAL	0	0.015	0.012	44.855	0.001	0.001	0.000	0.000	0.000	0.000
154	X	158	SER	0	-0.047	-0.044	46.736	-0.001	-0.001	0.000	0.000	0.000	0.000
155	X	159	LEU	0	0.008	0.019	39.909	0.001	0.001	0.000	0.000	0.000	0.000
156	X	160	GLU	-1	-0.922	-0.960	42.374	0.023	0.023	0.000	0.000	0.000	0.000
157	X	161	GLU	-1	-0.865	-0.932	37.019	0.044	0.044	0.000	0.000	0.000	0.000
158	X	162	ARG	1	0.854	0.957	37.649	-0.031	-0.031	0.000	0.000	0.000	0.000
159	X	163	PRO	0	0.034	0.007	35.679	0.002	0.002	0.000	0.000	0.000	0.000
160	X	164	PHE	0	0.072	0.012	30.134	-0.002	-0.002	0.000	0.000	0.000	0.000
161	X	165	THR	0	-0.035	-0.023	32.543	0.003	0.003	0.000	0.000	0.000	0.000
162	X	166	GLU	-1	-0.989	-1.008	34.296	0.044	0.044	0.000	0.000	0.000	0.000
163	X	167	LYS	1	0.846	0.955	28.854	-0.060	-0.060	0.000	0.000	0.000	0.000
164	X	168	ILE	0	-0.059	-0.040	34.127	0.003	0.003	0.000	0.000	0.000	0.000
165	X	169	ASP	-2	-1.785	-1.887	31.121	0.066	0.066	0.000	0.000	0.000	0.000

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