FMO DATABASE

FMODB ID: 6Y2MZ

Calculation Name: 4F3J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4F3J

Chain ID: A

ChEMBL ID:

UniProt ID: Q9BXJ0

Base Structure: X-ray

Registration Date: 2023-09-23

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	143
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1238330.510007
FMO2-HF: Nuclear repulsion	1184003.543789
FMO2-HF: Total energy	-54326.966218
FMO2-MP2: Total energy	-54488.610356

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:102:ALA)

Summations of interaction energy for fragment #1(A:102:ALA)

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.
-1.211	0.103	5.08	-2.231	-4.164	-0.007

Interaction energy analysis for fragmet #1(A:102:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / q_NPA : -0.015

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	104	SER	0	0.051	0.025	3.806	-0.247	1.245	-0.020	-0.656	-0.817	0.001
4	A	105	ALA	0	-0.003	0.003	6.136	-0.092	-0.092	0.000	0.000	0.000	0.000
5	A	106	PHE	0	0.009	0.012	9.752	0.109	0.109	0.000	0.000	0.000	0.000
6	A	107	SER	0	-0.019	-0.020	13.307	-0.004	-0.004	0.000	0.000	0.000	0.000
7	A	108	ALA	0	0.016	0.017	16.874	0.027	0.027	0.000	0.000	0.000	0.000
8	A	109	LYS	1	0.825	0.884	20.085	0.082	0.082	0.000	0.000	0.000	0.000
9	A	110	ARG	1	0.834	0.912	23.734	0.107	0.107	0.000	0.000	0.000	0.000
10	A	111	SER	0	-0.044	-0.052	26.764	0.006	0.006	0.000	0.000	0.000	0.000
11	A	112	GLU	-1	-0.962	-0.977	29.492	-0.064	-0.064	0.000	0.000	0.000	0.000
12	A	113	SER	0	0.001	-0.010	32.918	0.003	0.003	0.000	0.000	0.000	0.000
13	A	114	ARG	1	0.903	0.941	34.780	0.043	0.043	0.000	0.000	0.000	0.000
14	A	115	VAL	0	-0.009	0.007	34.925	0.003	0.003	0.000	0.000	0.000	0.000
15	A	116	PRO	0	0.038	0.019	35.499	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	117	PRO	0	-0.010	0.009	30.525	0.001	0.001	0.000	0.000	0.000	0.000
17	A	118	PRO	0	0.018	-0.003	28.777	0.002	0.002	0.000	0.000	0.000	0.000
18	A	119	SER	0	-0.006	-0.012	29.665	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	120	ASP	-1	-0.950	-0.970	30.335	-0.089	-0.089	0.000	0.000	0.000	0.000
20	A	121	ALA	0	-0.011	-0.002	27.439	0.002	0.002	0.000	0.000	0.000	0.000
21	A	122	PRO	0	-0.022	-0.010	22.511	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	123	LEU	0	0.009	0.012	24.430	0.012	0.012	0.000	0.000	0.000	0.000
23	A	124	PRO	0	0.023	0.006	23.364	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	125	PHE	0	-0.026	0.004	21.388	0.009	0.009	0.000	0.000	0.000	0.000
25	A	126	ASP	-1	-0.750	-0.835	22.007	-0.103	-0.103	0.000	0.000	0.000	0.000
26	A	127	ARG	1	0.939	0.982	24.002	0.076	0.076	0.000	0.000	0.000	0.000
27	A	128	VAL	0	0.015	-0.001	17.766	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	129	LEU	0	-0.072	-0.027	19.128	0.021	0.021	0.000	0.000	0.000	0.000
29	A	130	VAL	0	0.007	-0.010	13.661	0.021	0.021	0.000	0.000	0.000	0.000
30	A	131	ASN	0	-0.004	-0.018	13.207	-0.096	-0.096	0.000	0.000	0.000	0.000
31	A	132	GLU	-1	-0.923	-0.955	10.447	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	133	GLN	0	-0.029	-0.014	6.715	-0.118	-0.118	0.000	0.000	0.000	0.000
33	A	134	GLY	0	0.010	0.016	10.175	0.031	0.031	0.000	0.000	0.000	0.000
34	A	135	HIS	0	-0.011	-0.019	5.910	0.121	0.121	0.000	0.000	0.000	0.000
35	A	136	TYR	0	-0.060	-0.029	11.547	0.005	0.005	0.000	0.000	0.000	0.000
36	A	137	ASP	-1	-0.736	-0.836	14.667	-0.099	-0.099	0.000	0.000	0.000	0.000
37	A	138	ALA	0	-0.036	-0.028	18.019	0.000	0.000	0.000	0.000	0.000	0.000
38	A	139	VAL	0	-0.043	-0.018	20.763	0.010	0.010	0.000	0.000	0.000	0.000
39	A	140	THR	0	-0.038	-0.060	20.587	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	141	GLY	0	-0.011	-0.006	20.858	0.002	0.002	0.000	0.000	0.000	0.000
41	A	142	LYS	1	0.832	0.935	17.986	0.143	0.143	0.000	0.000	0.000	0.000
42	A	143	PHE	0	-0.026	-0.010	8.752	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	144	THR	0	0.019	0.007	13.161	0.022	0.022	0.000	0.000	0.000	0.000
44	A	145	CYS	0	-0.070	-0.012	8.539	-0.043	-0.043	0.000	0.000	0.000	0.000
45	A	146	GLN	0	0.061	0.029	7.408	0.104	0.104	0.000	0.000	0.000	0.000
46	A	147	VAL	0	-0.030	-0.005	2.225	-0.023	-0.471	2.447	-0.682	-1.318	-0.003
47	A	148	PRO	0	0.056	0.050	5.304	-0.122	-0.122	-0.001	-0.002	0.003	0.000
48	A	149	GLY	0	0.025	0.004	5.936	-0.209	-0.209	0.000	0.000	0.000	0.000
49	A	150	VAL	0	-0.018	0.013	7.304	0.187	0.187	0.000	0.000	0.000	0.000
50	A	151	TYR	0	-0.004	-0.026	6.408	-0.307	-0.307	0.000	0.000	0.000	0.000
51	A	152	TYR	0	-0.036	-0.006	10.181	0.136	0.136	0.000	0.000	0.000	0.000
52	A	153	PHE	0	0.032	0.004	12.540	-0.045	-0.045	0.000	0.000	0.000	0.000
53	A	154	ALA	0	-0.005	-0.006	15.656	0.030	0.030	0.000	0.000	0.000	0.000
54	A	155	VAL	0	-0.003	0.001	18.844	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	156	HIS	0	0.023	0.032	20.694	0.023	0.023	0.000	0.000	0.000	0.000
56	A	157	ALA	0	0.009	0.001	24.708	0.005	0.005	0.000	0.000	0.000	0.000
57	A	158	THR	0	-0.032	-0.027	27.773	0.008	0.008	0.000	0.000	0.000	0.000
58	A	159	VAL	0	-0.002	-0.002	31.314	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	160	TYR	0	-0.094	-0.064	33.982	0.006	0.006	0.000	0.000	0.000	0.000
60	A	161	ARG	1	0.893	0.953	37.335	0.055	0.055	0.000	0.000	0.000	0.000
61	A	162	ALA	0	0.076	0.054	37.952	0.003	0.003	0.000	0.000	0.000	0.000
62	A	163	SER	0	-0.001	0.000	36.807	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	164	LEU	0	-0.054	-0.010	29.410	0.001	0.001	0.000	0.000	0.000	0.000
64	A	165	GLN	0	0.005	-0.011	29.260	0.001	0.001	0.000	0.000	0.000	0.000
65	A	166	PHE	0	-0.022	-0.018	23.926	0.001	0.001	0.000	0.000	0.000	0.000
66	A	167	ASP	-1	-0.739	-0.830	25.269	-0.141	-0.141	0.000	0.000	0.000	0.000
67	A	168	LEU	0	-0.048	-0.026	19.175	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	169	VAL	0	0.013	0.013	21.066	0.003	0.003	0.000	0.000	0.000	0.000
69	A	170	LYS	1	0.871	0.915	15.110	0.296	0.296	0.000	0.000	0.000	0.000
70	A	171	ASN	0	-0.069	-0.057	17.494	0.004	0.004	0.000	0.000	0.000	0.000
71	A	172	GLY	0	0.000	-0.003	20.460	0.013	0.013	0.000	0.000	0.000	0.000
72	A	173	GLU	-1	-0.898	-0.930	22.814	-0.123	-0.123	0.000	0.000	0.000	0.000
73	A	174	SER	0	-0.051	-0.022	22.661	-0.024	-0.024	0.000	0.000	0.000	0.000
74	A	175	ILE	0	-0.051	-0.028	17.573	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	176	ALA	0	-0.011	-0.015	21.828	0.003	0.003	0.000	0.000	0.000	0.000
76	A	177	SER	0	-0.010	-0.023	23.988	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	178	PHE	0	-0.025	-0.014	23.024	0.001	0.001	0.000	0.000	0.000	0.000
78	A	179	PHE	0	0.008	-0.020	28.453	0.006	0.006	0.000	0.000	0.000	0.000
79	A	180	GLN	0	-0.032	0.001	31.874	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	181	PHE	0	0.013	0.008	34.003	0.003	0.003	0.000	0.000	0.000	0.000
81	A	182	PHE	0	0.036	0.009	37.795	0.000	0.000	0.000	0.000	0.000	0.000
82	A	183	GLY	0	0.013	-0.001	39.347	0.002	0.002	0.000	0.000	0.000	0.000
83	A	184	GLY	0	-0.029	-0.014	42.701	0.003	0.003	0.000	0.000	0.000	0.000
84	A	185	TRP	0	-0.007	0.013	38.358	0.002	0.002	0.000	0.000	0.000	0.000
85	A	186	PRO	0	0.045	0.017	43.483	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	187	LYS	1	0.898	0.938	40.366	0.045	0.045	0.000	0.000	0.000	0.000
87	A	188	PRO	0	0.001	-0.007	35.835	0.000	0.000	0.000	0.000	0.000	0.000
88	A	189	ALA	0	0.019	0.027	35.788	0.002	0.002	0.000	0.000	0.000	0.000
89	A	190	SER	0	0.003	-0.007	30.548	0.000	0.000	0.000	0.000	0.000	0.000
90	A	191	LEU	0	-0.023	-0.007	28.212	0.004	0.004	0.000	0.000	0.000	0.000
91	A	192	SER	0	0.001	-0.014	24.473	0.001	0.001	0.000	0.000	0.000	0.000
92	A	193	GLY	0	-0.002	0.003	23.781	0.010	0.010	0.000	0.000	0.000	0.000
93	A	194	GLY	0	-0.005	-0.004	19.828	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	195	ALA	0	0.003	0.007	18.087	0.024	0.024	0.000	0.000	0.000	0.000
95	A	196	MET	0	-0.032	-0.022	12.371	-0.020	-0.020	0.000	0.000	0.000	0.000
96	A	197	VAL	0	0.008	0.013	13.494	0.051	0.051	0.000	0.000	0.000	0.000
97	A	198	ARG	1	0.809	0.879	11.390	0.318	0.318	0.000	0.000	0.000	0.000
98	A	199	LEU	0	-0.058	-0.026	10.274	0.071	0.071	0.000	0.000	0.000	0.000
99	A	200	GLU	-1	-0.833	-0.912	10.295	-0.361	-0.361	0.000	0.000	0.000	0.000
100	A	201	PRO	0	-0.025	-0.035	8.965	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	202	GLU	-1	-0.919	-0.966	11.121	-0.109	-0.109	0.000	0.000	0.000	0.000
102	A	203	ASP	-1	-0.759	-0.840	13.216	-0.294	-0.294	0.000	0.000	0.000	0.000
103	A	204	GLN	0	-0.026	-0.035	13.804	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	205	VAL	0	-0.015	-0.006	14.816	0.007	0.007	0.000	0.000	0.000	0.000
105	A	206	TRP	0	-0.031	-0.021	16.874	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	207	VAL	0	0.019	0.023	19.706	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	208	GLN	0	0.061	0.029	22.718	0.002	0.002	0.000	0.000	0.000	0.000
108	A	209	VAL	0	-0.013	-0.005	26.154	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	210	GLY	0	0.043	0.036	29.697	0.003	0.003	0.000	0.000	0.000	0.000
110	A	211	VAL	0	-0.014	-0.020	30.905	0.005	0.005	0.000	0.000	0.000	0.000
111	A	212	GLY	0	0.021	0.006	34.628	0.000	0.000	0.000	0.000	0.000	0.000
112	A	213	ASP	-1	-0.919	-0.965	37.003	-0.063	-0.063	0.000	0.000	0.000	0.000
113	A	214	TYR	0	-0.056	-0.016	35.060	0.000	0.000	0.000	0.000	0.000	0.000
114	A	215	ILE	0	0.065	0.028	33.156	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	216	GLY	0	0.010	0.007	34.402	0.003	0.003	0.000	0.000	0.000	0.000
116	A	217	ILE	0	-0.019	0.002	27.171	0.000	0.000	0.000	0.000	0.000	0.000
117	A	218	TYR	0	0.002	-0.016	31.429	0.009	0.009	0.000	0.000	0.000	0.000
118	A	219	ALA	0	0.022	0.019	29.944	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	220	SER	0	-0.061	-0.054	31.998	0.007	0.007	0.000	0.000	0.000	0.000
120	A	221	ILE	0	0.075	0.028	33.227	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	222	LYS	1	0.884	0.936	33.217	0.052	0.052	0.000	0.000	0.000	0.000
122	A	223	THR	0	-0.001	0.022	32.031	0.001	0.001	0.000	0.000	0.000	0.000
123	A	224	ASP	-1	-0.750	-0.852	26.934	-0.088	-0.088	0.000	0.000	0.000	0.000
124	A	225	SER	0	0.028	0.017	26.781	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	226	THR	0	-0.036	-0.027	21.601	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	227	PHE	0	0.060	0.035	17.483	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	228	SER	0	-0.002	0.001	15.922	0.013	0.013	0.000	0.000	0.000	0.000
128	A	229	GLY	0	0.036	0.017	13.276	0.022	0.022	0.000	0.000	0.000	0.000
129	A	230	PHE	0	-0.041	-0.020	9.084	0.031	0.031	0.000	0.000	0.000	0.000
130	A	231	LEU	0	-0.010	0.008	2.288	-0.060	-0.359	1.918	-0.483	-1.135	-0.005
131	A	232	VAL	0	-0.050	-0.026	6.582	-0.217	-0.217	0.000	0.000	0.000	0.000
132	A	233	TYR	0	-0.010	-0.015	5.260	-0.104	-0.104	0.000	0.000	0.000	0.000
133	A	234	SER	0	0.019	0.017	2.380	-0.149	0.236	0.736	-0.360	-0.761	0.000
134	A	235	ASP	-1	-0.774	-0.897	4.364	-0.389	-0.350	0.000	-0.022	-0.017	0.000
135	A	236	TRP	0	-0.036	-0.011	3.903	0.046	0.191	0.000	-0.026	-0.119	0.000
136	A	237	HIS	0	-0.041	-0.041	6.732	-0.046	-0.046	0.000	0.000	0.000	0.000
137	A	238	SER	0	0.035	0.005	8.840	0.038	0.038	0.000	0.000	0.000	0.000
138	A	239	SER	0	-0.033	-0.016	10.571	0.054	0.054	0.000	0.000	0.000	0.000
139	A	240	PRO	0	-0.032	-0.015	11.808	-0.015	-0.015	0.000	0.000	0.000	0.000
140	A	241	VAL	0	0.031	0.021	13.742	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	242	PHE	0	-0.020	-0.007	17.383	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	243	ALA	0	0.020	0.013	16.747	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	244	HIS	1	0.940	0.984	13.337	0.224	0.224	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:102:ALA)