FMO DATABASE

FMODB ID: 765KK

Calculation Name: 3E0H-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3E0H

Chain ID: A

ChEMBL ID:

UniProt ID: Q8KFZ1

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	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	153
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1350398.680189
FMO2-HF: Nuclear repulsion	1292459.001383
FMO2-HF: Total energy	-57939.678806
FMO2-MP2: Total energy	-58108.158795

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:6:GLN)

Summations of interaction energy for fragment #1(A:6:GLN)

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.
1.461	2.869	-0.01	-0.539	-0.859	0.001

Interaction energy analysis for fragmet #1(A:6:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.020

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	8	VAL	0	-0.009	0.003	3.872	1.051	2.287	-0.009	-0.527	-0.700	0.001
4	A	9	CYS	0	-0.015	0.018	6.500	0.133	0.133	0.000	0.000	0.000	0.000
5	A	10	GLU	-1	-0.820	-0.889	8.729	-0.922	-0.922	0.000	0.000	0.000	0.000
6	A	11	LEU	0	0.054	0.042	12.275	0.045	0.045	0.000	0.000	0.000	0.000
7	A	12	LYS	1	0.786	0.873	15.077	0.598	0.598	0.000	0.000	0.000	0.000
8	A	13	GLU	-1	-0.847	-0.924	18.446	-0.135	-0.135	0.000	0.000	0.000	0.000
9	A	14	LEU	0	-0.036	-0.013	18.982	-0.037	-0.037	0.000	0.000	0.000	0.000
10	A	15	ALA	0	0.018	0.002	22.927	0.038	0.038	0.000	0.000	0.000	0.000
11	A	16	PRO	0	-0.013	0.007	26.013	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	17	VAL	0	-0.006	-0.012	27.011	0.007	0.007	0.000	0.000	0.000	0.000
13	A	18	PRO	0	0.008	-0.006	29.604	0.003	0.003	0.000	0.000	0.000	0.000
14	A	19	ALA	0	0.015	0.008	28.816	-0.022	-0.022	0.000	0.000	0.000	0.000
15	A	20	LEU	0	-0.015	0.003	30.693	0.021	0.021	0.000	0.000	0.000	0.000
16	A	21	LEU	0	-0.007	-0.008	27.305	-0.019	-0.019	0.000	0.000	0.000	0.000
17	A	22	ILE	0	0.002	0.030	29.800	0.019	0.019	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.830	0.893	29.513	0.122	0.122	0.000	0.000	0.000	0.000
19	A	24	THR	0	-0.069	-0.046	29.759	0.008	0.008	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.022	0.016	29.503	0.007	0.007	0.000	0.000	0.000	0.000
21	A	26	THR	0	-0.047	-0.014	26.755	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	27	THR	0	0.017	-0.012	27.196	0.018	0.018	0.000	0.000	0.000	0.000
23	A	28	MET	0	0.036	0.007	19.947	-0.019	-0.019	0.000	0.000	0.000	0.000
24	A	29	SER	0	-0.049	-0.017	24.573	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	30	GLU	-1	-0.867	-0.905	27.299	-0.050	-0.050	0.000	0.000	0.000	0.000
26	A	31	LEU	0	-0.004	0.001	21.478	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	32	GLY	0	0.049	0.031	24.283	-0.024	-0.024	0.000	0.000	0.000	0.000
28	A	33	SER	0	0.047	0.009	25.152	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	34	LEU	0	-0.049	-0.012	27.415	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	35	PHE	0	0.028	0.003	21.011	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	36	GLU	-1	-0.971	-0.972	26.467	-0.193	-0.193	0.000	0.000	0.000	0.000
32	A	37	ALA	0	0.001	-0.007	28.036	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	38	GLY	0	0.016	-0.004	29.970	0.004	0.004	0.000	0.000	0.000	0.000
34	A	39	TYR	0	-0.035	-0.044	22.948	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	40	HIS	0	-0.017	0.001	28.741	0.000	0.000	0.000	0.000	0.000	0.000
36	A	41	ASP	-1	-0.859	-0.932	31.666	-0.137	-0.137	0.000	0.000	0.000	0.000
37	A	42	ILE	0	-0.010	-0.005	29.395	0.003	0.003	0.000	0.000	0.000	0.000
38	A	43	LEU	0	-0.020	-0.005	28.668	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	44	GLN	0	-0.094	-0.047	32.871	0.007	0.007	0.000	0.000	0.000	0.000
40	A	45	LEU	0	-0.008	0.012	36.212	0.007	0.007	0.000	0.000	0.000	0.000
41	A	46	LEU	0	-0.021	-0.016	32.461	0.005	0.005	0.000	0.000	0.000	0.000
42	A	47	ALA	0	0.017	0.011	36.417	0.005	0.005	0.000	0.000	0.000	0.000
43	A	48	GLY	0	-0.039	-0.016	37.963	0.006	0.006	0.000	0.000	0.000	0.000
44	A	49	GLN	0	-0.018	-0.018	39.438	0.007	0.007	0.000	0.000	0.000	0.000
45	A	50	GLY	0	-0.041	-0.014	40.702	0.002	0.002	0.000	0.000	0.000	0.000
46	A	51	LYS	1	0.807	0.906	36.809	0.154	0.154	0.000	0.000	0.000	0.000
47	A	52	SER	0	-0.002	-0.010	32.410	0.002	0.002	0.000	0.000	0.000	0.000
48	A	53	PRO	0	-0.001	-0.001	28.438	0.007	0.007	0.000	0.000	0.000	0.000
49	A	54	SER	0	-0.058	-0.028	29.843	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	55	GLY	0	-0.009	-0.011	25.628	-0.016	-0.016	0.000	0.000	0.000	0.000
51	A	56	PRO	0	-0.001	0.000	20.954	0.026	0.026	0.000	0.000	0.000	0.000
52	A	57	PRO	0	0.022	0.020	21.608	0.023	0.023	0.000	0.000	0.000	0.000
53	A	58	PHE	0	0.012	-0.010	20.720	-0.056	-0.056	0.000	0.000	0.000	0.000
54	A	59	ALA	0	0.015	0.014	20.535	0.047	0.047	0.000	0.000	0.000	0.000
55	A	60	ARG	1	0.755	0.847	20.372	0.123	0.123	0.000	0.000	0.000	0.000
56	A	61	TYR	0	0.006	-0.009	18.532	0.044	0.044	0.000	0.000	0.000	0.000
57	A	62	PHE	0	0.048	0.019	21.687	0.012	0.012	0.000	0.000	0.000	0.000
58	A	63	GLY	0	0.025	0.008	23.407	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	64	MET	0	-0.009	-0.005	22.956	0.017	0.017	0.000	0.000	0.000	0.000
60	A	65	SER	0	0.055	0.025	19.687	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	66	ALA	0	-0.038	-0.022	22.785	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	67	GLY	0	-0.009	-0.008	24.726	0.004	0.004	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.052	-0.018	27.265	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	69	PHE	0	-0.051	-0.018	24.059	0.016	0.016	0.000	0.000	0.000	0.000
65	A	70	GLU	-1	-0.832	-0.911	26.999	-0.075	-0.075	0.000	0.000	0.000	0.000
66	A	71	VAL	0	-0.016	-0.021	23.725	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	72	GLU	-1	-0.795	-0.862	25.442	-0.141	-0.141	0.000	0.000	0.000	0.000
68	A	73	PHE	0	-0.017	-0.013	24.711	-0.021	-0.021	0.000	0.000	0.000	0.000
69	A	74	GLY	0	0.023	-0.001	25.363	0.026	0.026	0.000	0.000	0.000	0.000
70	A	75	PHE	0	0.038	0.016	25.472	-0.037	-0.037	0.000	0.000	0.000	0.000
71	A	76	PRO	0	0.011	0.020	25.290	0.029	0.029	0.000	0.000	0.000	0.000
72	A	77	VAL	0	-0.007	-0.002	28.220	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	78	GLU	-1	-0.894	-0.950	31.858	-0.209	-0.209	0.000	0.000	0.000	0.000
74	A	79	GLY	0	0.006	0.001	34.234	0.005	0.005	0.000	0.000	0.000	0.000
75	A	80	GLY	0	-0.025	-0.015	36.565	0.002	0.002	0.000	0.000	0.000	0.000
76	A	81	VAL	0	-0.039	-0.008	35.975	0.003	0.003	0.000	0.000	0.000	0.000
77	A	82	GLU	-1	-0.945	-0.962	38.428	-0.110	-0.110	0.000	0.000	0.000	0.000
78	A	83	GLY	0	0.047	0.015	38.041	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	84	SER	0	-0.031	-0.028	38.593	0.009	0.009	0.000	0.000	0.000	0.000
80	A	85	GLY	0	0.019	0.013	38.608	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	86	ARG	1	0.930	0.960	33.280	0.104	0.104	0.000	0.000	0.000	0.000
82	A	87	VAL	0	0.005	0.025	33.737	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	88	VAL	0	-0.020	-0.021	33.837	0.009	0.009	0.000	0.000	0.000	0.000
84	A	89	THR	0	0.048	0.018	34.014	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	90	GLY	0	-0.061	-0.040	32.057	0.012	0.012	0.000	0.000	0.000	0.000
86	A	91	LEU	0	-0.038	-0.005	29.873	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	92	THR	0	0.039	0.029	24.619	0.008	0.008	0.000	0.000	0.000	0.000
88	A	93	PRO	0	-0.008	0.003	22.333	0.022	0.022	0.000	0.000	0.000	0.000
89	A	94	SER	0	-0.037	-0.027	24.606	-0.021	-0.021	0.000	0.000	0.000	0.000
90	A	95	GLY	0	0.001	0.005	25.008	0.024	0.024	0.000	0.000	0.000	0.000
91	A	96	LYS	1	0.842	0.919	21.005	0.069	0.069	0.000	0.000	0.000	0.000
92	A	97	ALA	0	0.048	0.015	17.843	0.024	0.024	0.000	0.000	0.000	0.000
93	A	98	ALA	0	0.042	0.047	13.420	-0.039	-0.039	0.000	0.000	0.000	0.000
94	A	99	SER	0	-0.032	-0.035	13.327	-0.070	-0.070	0.000	0.000	0.000	0.000
95	A	100	SER	0	0.006	-0.032	7.723	-0.188	-0.188	0.000	0.000	0.000	0.000
96	A	101	LEU	0	-0.052	-0.032	8.810	0.285	0.285	0.000	0.000	0.000	0.000
97	A	102	TYR	0	0.021	0.010	5.562	-0.972	-0.972	0.000	0.000	0.000	0.000
98	A	103	ILE	0	-0.023	-0.026	6.756	0.699	0.699	0.000	0.000	0.000	0.000
99	A	104	GLY	0	0.023	0.030	6.818	-0.867	-0.867	0.000	0.000	0.000	0.000
100	A	105	PRO	0	0.037	0.008	8.713	0.322	0.322	0.000	0.000	0.000	0.000
101	A	106	TYR	0	-0.028	-0.034	10.248	-0.070	-0.070	0.000	0.000	0.000	0.000
102	A	107	GLY	0	-0.016	0.005	12.255	0.057	0.057	0.000	0.000	0.000	0.000
103	A	108	GLU	-1	-0.920	-0.965	7.095	0.065	0.065	0.000	0.000	0.000	0.000
104	A	109	ILE	0	-0.035	-0.007	7.338	-0.065	-0.065	0.000	0.000	0.000	0.000
105	A	110	GLU	-1	-0.929	-0.961	8.870	1.315	1.315	0.000	0.000	0.000	0.000
106	A	111	ALA	0	0.084	0.037	4.608	0.107	0.279	-0.001	-0.012	-0.159	0.000
107	A	112	VAL	0	-0.053	-0.031	5.617	0.381	0.381	0.000	0.000	0.000	0.000
108	A	113	TYR	0	-0.041	-0.050	6.689	0.243	0.243	0.000	0.000	0.000	0.000
109	A	114	ASP	-1	-0.807	-0.889	6.952	3.271	3.271	0.000	0.000	0.000	0.000
110	A	115	ALA	0	-0.067	-0.029	4.859	0.166	0.166	0.000	0.000	0.000	0.000
111	A	116	LEU	0	-0.011	-0.018	6.868	-0.213	-0.213	0.000	0.000	0.000	0.000
112	A	117	MET	0	-0.025	-0.018	10.339	-0.099	-0.099	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.862	0.931	6.937	-2.792	-2.792	0.000	0.000	0.000	0.000
114	A	119	TRP	0	-0.009	0.003	9.116	-0.147	-0.147	0.000	0.000	0.000	0.000
115	A	120	VAL	0	0.012	-0.008	10.892	-0.130	-0.130	0.000	0.000	0.000	0.000
116	A	121	ASP	-1	-0.915	-0.947	14.223	0.566	0.566	0.000	0.000	0.000	0.000
117	A	122	ASP	-1	-0.960	-0.986	10.598	0.771	0.771	0.000	0.000	0.000	0.000
118	A	123	ASN	0	-0.175	-0.095	11.935	-0.154	-0.154	0.000	0.000	0.000	0.000
119	A	124	GLY	0	-0.033	-0.004	15.659	-0.052	-0.052	0.000	0.000	0.000	0.000
120	A	125	PHE	0	-0.051	-0.027	17.383	-0.057	-0.057	0.000	0.000	0.000	0.000
121	A	126	ASP	-1	-0.800	-0.906	19.395	0.186	0.186	0.000	0.000	0.000	0.000
122	A	127	LEU	0	-0.003	0.002	16.239	-0.048	-0.048	0.000	0.000	0.000	0.000
123	A	128	SER	0	0.003	-0.009	20.424	0.010	0.010	0.000	0.000	0.000	0.000
124	A	129	GLY	0	-0.006	-0.008	21.275	0.006	0.006	0.000	0.000	0.000	0.000
125	A	130	GLU	-1	-0.860	-0.889	21.264	-0.135	-0.135	0.000	0.000	0.000	0.000
126	A	131	ALA	0	0.009	0.009	16.513	0.000	0.000	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.018	-0.031	17.036	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	133	GLU	-1	-0.760	-0.814	14.431	-0.593	-0.593	0.000	0.000	0.000	0.000
129	A	134	ILE	0	0.007	-0.003	16.348	0.066	0.066	0.000	0.000	0.000	0.000
130	A	135	TYR	0	-0.014	-0.032	16.021	-0.112	-0.112	0.000	0.000	0.000	0.000
131	A	136	LEU	0	-0.047	-0.034	14.734	0.063	0.063	0.000	0.000	0.000	0.000
132	A	137	ASP	-1	-0.778	-0.834	15.630	-0.997	-0.997	0.000	0.000	0.000	0.000
133	A	138	ASN	0	0.019	-0.007	18.060	0.019	0.019	0.000	0.000	0.000	0.000
134	A	139	PRO	0	0.019	0.015	17.219	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	140	ALA	0	-0.046	-0.015	18.867	0.025	0.025	0.000	0.000	0.000	0.000
136	A	141	GLU	-1	-0.942	-0.958	21.386	-0.415	-0.415	0.000	0.000	0.000	0.000
137	A	142	THR	0	-0.045	-0.035	17.169	-0.043	-0.043	0.000	0.000	0.000	0.000
138	A	143	ALA	0	0.026	0.016	15.952	0.030	0.030	0.000	0.000	0.000	0.000
139	A	144	PRO	0	0.053	0.006	13.203	-0.109	-0.109	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.917	-0.958	10.381	-1.362	-1.362	0.000	0.000	0.000	0.000
141	A	146	GLN	0	-0.100	-0.062	10.754	-0.060	-0.060	0.000	0.000	0.000	0.000
142	A	147	LEU	0	-0.024	0.012	12.498	0.051	0.051	0.000	0.000	0.000	0.000
143	A	148	ARG	1	0.838	0.876	11.498	0.819	0.819	0.000	0.000	0.000	0.000
144	A	149	THR	0	-0.045	-0.031	11.501	0.302	0.302	0.000	0.000	0.000	0.000
145	A	150	ARG	1	0.784	0.884	11.599	0.849	0.849	0.000	0.000	0.000	0.000
146	A	151	VAL	0	0.052	0.041	10.849	0.160	0.160	0.000	0.000	0.000	0.000
147	A	152	SER	0	-0.042	-0.030	12.800	-0.051	-0.051	0.000	0.000	0.000	0.000
148	A	153	LEU	0	0.026	0.028	13.321	0.035	0.035	0.000	0.000	0.000	0.000
149	A	154	MET	0	-0.036	-0.008	16.425	-0.035	-0.035	0.000	0.000	0.000	0.000
150	A	155	LEU	0	-0.021	-0.004	17.200	0.046	0.046	0.000	0.000	0.000	0.000
151	A	156	HIS	0	-0.082	-0.036	21.295	-0.039	-0.039	0.000	0.000	0.000	0.000
152	A	157	GLU	-1	-0.874	-0.939	23.230	-0.074	-0.074	0.000	0.000	0.000	0.000
153	A	158	SER	0	-0.053	-0.014	25.450	0.010	0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:GLN)