FMO DATABASE

FMODB ID: MVR7Z

Calculation Name: 1O6D-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1O6D

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WZU8

Base Structure: X-ray

Registration Date: 2023-06-22

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	147
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1468035.52285
FMO2-HF: Nuclear repulsion	1408622.229669
FMO2-HF: Total energy	-59413.293181
FMO2-MP2: Total energy	-59586.768589

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:1:LEU)

Summations of interaction energy for fragment #1(A:1:LEU)

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.
-14.388	-4.014	7.709	-5.183	-12.903	-0.032

Interaction energy analysis for fragmet #1(A:1:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : 0.021

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	3	VAL	0	0.036	0.020	2.608	-3.478	-0.726	0.734	-1.319	-2.168	-0.002
4	A	4	ARG	1	0.788	0.862	4.956	-0.172	-0.116	-0.001	-0.007	-0.048	0.000
5	A	5	ILE	0	0.037	0.030	8.382	-0.102	-0.102	0.000	0.000	0.000	0.000
6	A	6	ALA	0	-0.005	0.000	11.345	0.069	0.069	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.002	-0.011	14.442	-0.037	-0.037	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.014	0.016	17.657	0.025	0.025	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.016	-0.011	21.292	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.778	0.907	22.219	-0.044	-0.044	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.022	0.011	18.135	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.879	-0.937	22.624	0.000	0.000	0.000	0.000	0.000	0.000
13	A	13	GLY	0	-0.009	-0.016	23.433	0.003	0.003	0.000	0.000	0.000	0.000
14	A	14	PHE	0	0.110	0.034	23.570	0.005	0.005	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.011	0.029	19.281	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.940	0.966	19.237	-0.067	-0.067	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.963	-0.981	19.119	0.030	0.030	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.035	0.020	18.848	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.006	-0.006	13.909	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.940	0.993	14.511	-0.111	-0.111	0.000	0.000	0.000	0.000
21	A	21	HIS	0	-0.048	-0.029	15.809	0.018	0.018	0.000	0.000	0.000	0.000
22	A	22	TYR	0	-0.011	-0.057	12.462	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.915	-0.969	10.820	0.138	0.138	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.857	0.919	11.449	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.017	-0.012	12.979	0.017	0.017	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.008	0.016	7.094	-0.033	-0.033	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.906	0.966	7.355	-0.300	-0.300	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.782	0.877	7.543	0.310	0.310	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.008	0.001	5.771	0.043	0.043	0.000	0.000	0.000	0.000
30	A	30	CYS	0	-0.024	0.017	2.671	-1.944	-0.354	0.446	-0.549	-1.488	0.000
31	A	31	LYS	1	0.910	0.954	3.649	-0.916	-0.370	0.003	-0.105	-0.443	0.000
32	A	32	PRO	0	-0.002	0.002	5.689	0.075	0.075	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.878	-0.918	7.479	0.643	0.643	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.064	0.035	10.381	-0.085	-0.085	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.072	-0.038	13.113	0.031	0.031	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.803	-0.902	15.581	0.029	0.029	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.018	-0.007	17.728	0.022	0.022	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.962	0.986	21.100	-0.081	-0.081	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.945	0.974	24.904	0.006	0.006	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.072	-0.038	26.964	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.018	-0.011	25.956	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.953	0.970	30.648	-0.016	-0.016	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.017	0.009	34.170	0.000	0.000	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.039	0.024	35.655	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.082	0.029	31.917	0.002	0.002	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.886	-0.943	31.470	-0.030	-0.030	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.881	-0.941	30.844	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.067	-0.034	29.004	0.003	0.003	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.055	0.031	26.252	0.003	0.003	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.846	0.935	26.033	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.817	0.882	25.918	-0.015	-0.015	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.824	-0.930	23.845	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.016	-0.011	21.468	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.745	-0.840	20.887	0.004	0.004	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.896	-0.942	20.954	0.047	0.047	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.046	-0.025	16.805	0.019	0.019	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.038	-0.021	16.419	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.006	-0.004	16.759	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.843	0.923	14.638	-0.054	-0.054	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.013	0.020	11.806	0.021	0.021	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.015	0.001	6.836	0.102	0.102	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.032	0.032	10.488	-0.124	-0.124	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.020	0.014	10.093	0.090	0.090	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.069	-0.049	7.006	-0.152	-0.152	0.000	0.000	0.000	0.000
65	A	65	PHE	0	-0.017	-0.015	7.031	0.096	0.096	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.003	0.002	8.320	-0.057	-0.057	0.000	0.000	0.000	0.000
67	A	67	MET	0	0.020	0.023	7.463	0.035	0.035	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.000	-0.004	11.826	0.043	0.043	0.000	0.000	0.000	0.000
69	A	69	MET	0	-0.025	-0.001	14.158	-0.031	-0.031	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.744	-0.894	16.636	-0.100	-0.100	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.852	0.932	20.281	0.095	0.095	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.802	0.884	22.802	0.112	0.112	0.000	0.000	0.000	0.000
73	A	73	GLY	0	-0.011	-0.002	19.710	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.871	-0.912	17.721	-0.314	-0.314	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.866	-0.920	18.736	-0.181	-0.181	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.027	-0.006	14.563	-0.013	-0.013	0.000	0.000	0.000	0.000
77	A	77	SER	0	0.021	0.025	17.880	0.004	0.004	0.000	0.000	0.000	0.000
78	A	78	SER	0	0.005	-0.048	15.196	-0.025	-0.025	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.931	-0.964	14.388	-0.339	-0.339	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.831	-0.923	14.842	-0.352	-0.352	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.047	-0.019	9.258	-0.097	-0.097	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.008	-0.010	10.256	-0.143	-0.143	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.883	-0.924	10.241	-0.630	-0.630	0.000	0.000	0.000	0.000
84	A	84	PHE	0	-0.035	-0.029	9.366	-0.089	-0.089	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.026	-0.022	4.010	-0.412	-0.258	0.000	-0.017	-0.137	0.000
86	A	86	LYS	1	0.963	0.989	5.887	0.117	0.117	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.830	-0.900	7.300	-1.000	-1.000	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.037	-0.024	3.922	-0.172	0.010	0.000	-0.020	-0.162	0.000
89	A	89	GLU	-1	-0.870	-0.927	2.772	-3.807	-2.308	0.360	-0.653	-1.207	-0.004
90	A	90	MET	0	-0.044	-0.024	3.768	0.301	0.474	0.000	0.041	-0.215	0.000
91	A	91	LYS	1	0.788	0.877	5.760	1.116	1.116	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.007	0.012	2.223	0.183	0.062	1.717	-0.820	-0.776	-0.001
93	A	93	LYS	1	0.858	0.943	3.089	1.185	1.341	0.471	0.541	-1.168	-0.003
94	A	94	ASP	-1	-0.842	-0.921	2.540	-3.938	-1.787	3.848	-2.227	-3.772	-0.022
95	A	95	ILE	0	-0.002	-0.007	3.171	-0.263	0.416	0.080	0.036	-0.795	0.000
96	A	96	THR	0	-0.029	-0.017	5.282	0.371	0.355	-0.001	-0.001	0.018	0.000
97	A	97	ILE	0	0.002	0.000	7.747	-0.048	-0.048	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.016	-0.005	10.978	0.076	0.076	0.000	0.000	0.000	0.000
99	A	99	ILE	0	0.016	0.007	14.646	-0.019	-0.019	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.084	0.029	17.536	0.024	0.024	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.042	0.011	21.126	0.001	0.001	0.000	0.000	0.000	0.000
102	A	102	PRO	0	-0.046	-0.009	24.237	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	103	TYR	0	0.000	-0.029	27.302	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.015	0.030	24.863	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.021	-0.006	19.825	0.009	0.009	0.000	0.000	0.000	0.000
106	A	106	ASN	0	0.015	-0.016	24.126	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.871	-0.952	23.797	-0.085	-0.085	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.877	-0.936	22.767	-0.053	-0.053	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.030	-0.023	17.626	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	110	PHE	0	-0.031	-0.024	19.060	-0.020	-0.020	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.006	0.025	19.492	-0.022	-0.022	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.798	0.902	16.697	0.061	0.061	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.033	-0.015	14.807	-0.022	-0.022	0.000	0.000	0.000	0.000
114	A	114	HIS	0	0.011	0.013	11.913	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.846	0.904	12.685	0.400	0.400	0.000	0.000	0.000	0.000
116	A	116	VAL	0	0.023	0.019	14.502	0.007	0.007	0.000	0.000	0.000	0.000
117	A	117	PHE	0	0.027	0.018	11.249	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	118	SER	0	0.014	0.015	16.610	0.025	0.025	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.006	-0.012	15.265	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	120	SER	0	0.021	0.013	19.057	0.008	0.008	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.954	0.963	22.819	0.148	0.148	0.000	0.000	0.000	0.000
122	A	122	MET	0	-0.056	-0.038	25.642	0.010	0.010	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.025	-0.021	24.812	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	124	PHE	0	0.050	0.040	20.761	0.009	0.009	0.000	0.000	0.000	0.000
125	A	125	THR	0	0.046	0.020	23.769	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	HIS	0	0.069	0.029	20.856	-0.020	-0.020	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.025	0.006	19.360	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	128	MET	0	0.002	-0.012	19.205	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	129	THR	0	0.006	0.001	16.472	-0.018	-0.018	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.022	0.016	14.198	-0.024	-0.024	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.045	-0.021	14.351	-0.018	-0.018	0.000	0.000	0.000	0.000
132	A	132	ILE	0	0.012	0.018	15.415	-0.018	-0.018	0.000	0.000	0.000	0.000
133	A	133	VAL	0	0.029	0.014	10.684	-0.030	-0.030	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.001	-0.003	9.710	-0.050	-0.050	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.884	-0.907	11.116	-0.207	-0.207	0.000	0.000	0.000	0.000
136	A	136	GLN	0	0.020	0.004	12.345	-0.046	-0.046	0.000	0.000	0.000	0.000
137	A	137	ILE	0	0.024	0.023	6.153	-0.044	-0.044	0.000	0.000	0.000	0.000
138	A	138	PHE	0	-0.019	-0.020	8.783	-0.064	-0.064	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.947	0.971	10.541	0.240	0.240	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.037	0.024	9.364	0.014	0.014	0.000	0.000	0.000	0.000
141	A	141	PHE	0	0.046	0.007	3.168	-0.558	0.015	0.052	-0.083	-0.542	0.000
142	A	142	LYS	1	0.822	0.927	8.962	0.288	0.288	0.000	0.000	0.000	0.000
143	A	143	ILE	0	0.022	0.010	12.576	0.020	0.020	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.021	0.004	7.504	0.043	0.043	0.000	0.000	0.000	0.000
145	A	145	HIS	0	-0.123	-0.078	7.138	0.185	0.185	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.000	0.029	12.018	0.064	0.064	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.864	-0.920	14.252	-0.212	-0.212	0.000	0.000	0.000	0.000

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