FMO DATABASE

FMODB ID: 2J63R

Calculation Name: 2E8F-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2E8F

Chain ID: A

ChEMBL ID:

UniProt ID: O67503

Base Structure: X-ray

Registration Date: 2023-09-20

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	132
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1088517.073257
FMO2-HF: Nuclear repulsion	1035922.33974
FMO2-HF: Total energy	-52594.733517
FMO2-MP2: Total energy	-52747.693789

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:MET)

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

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.
-1.841	0.53	0.013	-1.262	-1.123	0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.006

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	0.014	0.006	3.469	-2.481	-0.110	0.013	-1.262	-1.123	0.003
4	A	4	LYS	1	0.776	0.872	5.939	2.388	2.388	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.926	-0.957	9.172	-1.246	-1.246	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.031	-0.020	12.147	0.046	0.046	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.850	-0.891	15.712	-0.535	-0.535	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.029	-0.021	18.668	0.015	0.015	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.923	-0.954	21.495	-0.242	-0.242	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.066	-0.025	25.051	0.003	0.003	0.000	0.000	0.000	0.000
11	A	11	SER	0	0.027	0.004	28.122	0.001	0.001	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.022	-0.022	30.200	0.008	0.008	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.835	-0.907	31.377	-0.117	-0.117	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.016	0.011	29.915	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.055	-0.022	28.114	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	16	PHE	0	0.028	0.015	24.294	0.007	0.007	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.026	0.026	25.652	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.034	-0.021	20.926	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.892	0.921	19.756	0.501	0.501	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.001	-0.025	17.360	-0.061	-0.061	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.005	-0.017	14.878	0.012	0.012	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.046	-0.017	17.457	0.013	0.013	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.011	0.019	20.888	0.049	0.049	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.915	-0.944	21.817	-0.381	-0.381	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.030	-0.011	21.911	0.024	0.024	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.038	0.018	25.105	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.015	-0.004	23.653	0.006	0.006	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.006	-0.008	25.710	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.918	-0.951	27.302	-0.119	-0.119	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.775	0.863	30.901	0.132	0.132	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.010	0.004	29.313	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.022	-0.005	25.803	0.010	0.010	0.000	0.000	0.000	0.000
33	A	33	ASN	0	0.047	0.005	26.371	-0.017	-0.017	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.056	0.016	22.277	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	35	MET	0	-0.027	-0.013	22.437	-0.017	-0.017	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.874	-0.903	24.422	-0.148	-0.148	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.044	0.017	21.436	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.009	0.030	17.954	-0.026	-0.026	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.005	-0.008	20.307	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.048	0.022	22.537	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.017	0.002	17.286	-0.029	-0.029	0.000	0.000	0.000	0.000
42	A	42	ILE	0	-0.025	-0.014	18.332	-0.016	-0.016	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.023	0.003	19.410	0.008	0.008	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.037	-0.034	19.993	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	45	CYS	0	-0.014	-0.001	15.154	-0.018	-0.018	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.005	-0.009	17.481	0.021	0.021	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.042	0.007	19.721	0.022	0.022	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.025	-0.008	16.597	0.019	0.019	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.772	-0.862	16.147	-0.201	-0.201	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.010	-0.019	18.845	0.027	0.027	0.000	0.000	0.000	0.000
51	A	51	TYR	0	0.038	0.019	22.154	0.016	0.016	0.000	0.000	0.000	0.000
52	A	52	HIS	0	0.019	0.004	18.434	0.045	0.045	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.010	0.000	18.907	0.023	0.023	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.020	0.006	22.751	0.022	0.022	0.000	0.000	0.000	0.000
55	A	55	LYS	1	1.004	1.009	23.679	0.192	0.192	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.905	0.954	21.450	0.046	0.046	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.759	0.877	25.188	0.056	0.056	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.916	0.952	27.992	0.071	0.071	0.000	0.000	0.000	0.000
59	A	59	GLN	0	0.019	0.020	29.725	0.002	0.002	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.869	-0.928	30.770	-0.081	-0.081	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.046	-0.035	27.901	0.002	0.002	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.831	0.908	31.150	0.075	0.075	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.823	-0.908	31.113	-0.137	-0.137	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.041	-0.035	26.030	0.010	0.010	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.892	0.963	28.817	0.096	0.096	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.003	-0.008	24.423	0.009	0.009	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.025	0.001	28.323	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.001	-0.004	23.372	0.006	0.006	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.858	0.919	27.853	0.060	0.060	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.027	0.021	26.941	0.010	0.010	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.790	0.881	27.767	0.049	0.049	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.888	0.927	26.719	0.111	0.111	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.833	0.907	25.250	0.027	0.027	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.892	-0.946	30.336	-0.036	-0.036	0.000	0.000	0.000	0.000
75	A	75	LYN	0	-0.008	0.006	29.069	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	76	HIS	0	0.015	0.005	28.023	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	77	PRO	0	0.036	0.018	23.510	0.008	0.008	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.947	0.984	25.900	0.063	0.063	0.000	0.000	0.000	0.000
79	A	79	ILE	0	0.032	0.011	21.828	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	80	TYR	0	-0.023	-0.040	22.810	0.014	0.014	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.744	-0.835	24.329	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.794	-0.873	26.626	-0.016	-0.016	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.001	-0.002	21.909	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.798	-0.864	26.020	-0.039	-0.039	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.020	0.000	22.748	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.856	0.924	27.289	0.067	0.067	0.000	0.000	0.000	0.000
87	A	87	TYR	0	0.015	-0.017	22.550	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.015	-0.024	29.267	0.012	0.012	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.006	0.020	29.783	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.001	-0.003	31.569	0.009	0.009	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.038	0.030	33.583	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.799	0.906	35.947	0.069	0.069	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.016	-0.014	31.073	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.764	-0.881	33.329	-0.020	-0.020	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.842	-0.926	32.504	-0.016	-0.016	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.928	0.955	31.759	0.011	0.011	0.000	0.000	0.000	0.000
97	A	97	ALA	0	-0.044	-0.009	29.327	0.004	0.004	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.016	0.003	27.350	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.818	-0.876	27.240	0.015	0.015	0.000	0.000	0.000	0.000
100	A	100	GLN	0	0.008	-0.012	25.932	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	101	ALA	0	-0.033	-0.012	23.354	0.004	0.004	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.034	0.017	22.375	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.875	0.946	22.724	-0.037	-0.037	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.010	-0.007	19.824	0.012	0.012	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.056	-0.035	18.283	0.004	0.004	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.005	-0.026	17.882	0.010	0.010	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.961	-0.985	18.726	0.083	0.083	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.872	0.949	14.525	-0.221	-0.221	0.000	0.000	0.000	0.000
109	A	109	TYR	0	-0.032	-0.012	13.366	0.069	0.069	0.000	0.000	0.000	0.000
110	A	110	CYS	0	0.008	0.030	13.365	-0.080	-0.080	0.000	0.000	0.000	0.000
111	A	111	SER	0	0.021	-0.001	10.183	0.019	0.019	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.018	0.004	12.066	0.010	0.010	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.017	0.003	14.021	0.035	0.035	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.009	-0.010	12.280	0.040	0.040	0.000	0.000	0.000	0.000
115	A	115	MET	0	-0.019	-0.009	9.634	0.010	0.010	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.009	-0.002	12.921	0.012	0.012	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.882	0.936	16.751	-0.030	-0.030	0.000	0.000	0.000	0.000
118	A	118	PRO	0	-0.013	-0.003	14.804	0.013	0.013	0.000	0.000	0.000	0.000
119	A	119	SER	0	-0.073	-0.036	18.147	0.006	0.006	0.000	0.000	0.000	0.000
120	A	120	THR	0	-0.021	-0.018	20.541	-0.015	-0.015	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.022	-0.014	23.072	0.019	0.019	0.000	0.000	0.000	0.000
122	A	122	LEU	0	0.009	0.001	20.867	-0.013	-0.013	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.811	0.897	24.674	0.037	0.037	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.017	0.005	22.774	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.028	-0.012	27.195	0.009	0.009	0.000	0.000	0.000	0.000
126	A	126	TRP	0	-0.027	-0.042	28.247	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.836	-0.893	31.389	-0.044	-0.044	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.004	-0.001	32.869	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.852	0.921	35.172	0.059	0.059	0.000	0.000	0.000	0.000
130	A	130	TRP	0	0.026	0.006	37.249	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.887	-0.935	38.599	-0.076	-0.076	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.802	-0.889	39.123	-0.062	-0.062	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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