FMO DATABASE

FMODB ID: 4JGVN

Calculation Name: 5E1W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5E1W

Chain ID: A

ChEMBL ID:

UniProt ID: A0A1I9

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	169
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1633676.691976
FMO2-HF: Nuclear repulsion	1564852.837181
FMO2-HF: Total energy	-68823.854795
FMO2-MP2: Total energy	-69025.189134

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:-7:LEU)

Summations of interaction energy for fragment #1(A:-7: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.
-0.986	0.494	0.009	-0.749	-0.741	0.003

Interaction energy analysis for fragmet #1(A:-7:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.013 / q_NPA : -0.010

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	-5	VAL	0	-0.025	-0.003	3.680	-1.588	-0.108	0.009	-0.749	-0.741	0.003
4	A	-4	LEU	0	-0.013	-0.020	5.898	0.446	0.446	0.000	0.000	0.000	0.000
5	A	-3	PHE	0	-0.019	-0.030	7.940	0.135	0.135	0.000	0.000	0.000	0.000
6	A	-2	GLN	0	0.007	0.011	10.509	0.188	0.188	0.000	0.000	0.000	0.000
7	A	-1	GLY	0	-0.013	0.007	12.439	0.011	0.011	0.000	0.000	0.000	0.000
8	A	1	PRO	0	0.006	0.007	13.005	0.058	0.058	0.000	0.000	0.000	0.000
9	A	2	ASN	0	-0.005	0.004	16.458	0.022	0.022	0.000	0.000	0.000	0.000
10	A	3	GLU	-1	-0.856	-0.942	19.491	-0.308	-0.308	0.000	0.000	0.000	0.000
11	A	4	PHE	0	-0.072	-0.041	22.608	0.034	0.034	0.000	0.000	0.000	0.000
12	A	5	GLU	-1	-0.945	-0.980	18.731	-0.436	-0.436	0.000	0.000	0.000	0.000
13	A	6	THR	0	-0.069	-0.017	21.675	0.004	0.004	0.000	0.000	0.000	0.000
14	A	7	LEU	0	-0.058	-0.025	23.823	0.016	0.016	0.000	0.000	0.000	0.000
15	A	8	GLU	-1	-0.862	-0.927	27.442	-0.155	-0.155	0.000	0.000	0.000	0.000
16	A	9	LEU	0	0.018	0.001	30.191	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	10	GLU	-1	-0.896	-0.965	31.268	-0.121	-0.121	0.000	0.000	0.000	0.000
18	A	11	HIS	0	0.005	0.007	30.038	0.011	0.011	0.000	0.000	0.000	0.000
19	A	12	LEU	0	0.040	0.021	26.693	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	13	LEU	0	-0.003	-0.005	30.006	0.004	0.004	0.000	0.000	0.000	0.000
21	A	14	TRP	0	-0.020	-0.003	33.102	0.009	0.009	0.000	0.000	0.000	0.000
22	A	15	VAL	0	0.037	0.030	28.000	0.004	0.004	0.000	0.000	0.000	0.000
23	A	16	ASN	0	-0.011	-0.017	28.273	0.006	0.006	0.000	0.000	0.000	0.000
24	A	17	ILE	0	-0.006	-0.006	31.481	0.006	0.006	0.000	0.000	0.000	0.000
25	A	18	THR	0	-0.042	-0.023	33.417	0.003	0.003	0.000	0.000	0.000	0.000
26	A	19	GLN	0	0.012	0.010	26.589	0.007	0.007	0.000	0.000	0.000	0.000
27	A	20	VAL	0	0.017	0.019	32.081	0.004	0.004	0.000	0.000	0.000	0.000
28	A	21	LYS	1	0.833	0.912	34.092	0.098	0.098	0.000	0.000	0.000	0.000
29	A	22	HIS	0	0.020	0.006	32.736	0.008	0.008	0.000	0.000	0.000	0.000
30	A	23	SER	0	-0.050	-0.048	31.976	0.005	0.005	0.000	0.000	0.000	0.000
31	A	24	ILE	0	0.027	0.009	34.086	0.005	0.005	0.000	0.000	0.000	0.000
32	A	25	GLU	-1	-0.777	-0.853	37.256	-0.084	-0.084	0.000	0.000	0.000	0.000
33	A	26	ARG	1	0.947	0.989	32.226	0.125	0.125	0.000	0.000	0.000	0.000
34	A	27	ALA	0	0.004	-0.003	36.234	0.003	0.003	0.000	0.000	0.000	0.000
35	A	28	TRP	0	0.027	-0.003	38.138	0.005	0.005	0.000	0.000	0.000	0.000
36	A	29	THR	0	-0.038	-0.042	41.412	0.005	0.005	0.000	0.000	0.000	0.000
37	A	30	ARG	1	0.868	0.941	35.715	0.092	0.092	0.000	0.000	0.000	0.000
38	A	31	GLU	-1	-0.909	-0.960	41.048	-0.066	-0.066	0.000	0.000	0.000	0.000
39	A	32	LEU	0	-0.005	0.006	43.833	0.004	0.004	0.000	0.000	0.000	0.000
40	A	33	LYS	1	0.958	0.986	42.689	0.070	0.070	0.000	0.000	0.000	0.000
41	A	34	SER	0	-0.027	-0.010	47.099	0.001	0.001	0.000	0.000	0.000	0.000
42	A	35	LEU	0	0.022	0.018	50.054	0.002	0.002	0.000	0.000	0.000	0.000
43	A	36	ASN	0	-0.089	-0.042	50.027	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	37	LEU	0	-0.005	-0.009	49.532	0.000	0.000	0.000	0.000	0.000	0.000
45	A	38	SER	0	0.006	-0.016	46.541	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	39	THR	0	0.039	-0.013	43.392	0.004	0.004	0.000	0.000	0.000	0.000
47	A	40	GLU	-1	-0.844	-0.903	45.630	-0.072	-0.072	0.000	0.000	0.000	0.000
48	A	41	LYS	1	0.865	0.930	49.042	0.058	0.058	0.000	0.000	0.000	0.000
49	A	42	PHE	0	0.008	0.010	49.204	0.003	0.003	0.000	0.000	0.000	0.000
50	A	43	ALA	0	0.014	0.011	49.509	0.002	0.002	0.000	0.000	0.000	0.000
51	A	44	ILE	0	0.001	-0.009	51.498	0.002	0.002	0.000	0.000	0.000	0.000
52	A	45	LEU	0	-0.013	-0.006	54.346	0.002	0.002	0.000	0.000	0.000	0.000
53	A	46	HIS	0	0.040	0.022	52.832	0.003	0.003	0.000	0.000	0.000	0.000
54	A	47	GLU	-1	-0.803	-0.891	54.328	-0.049	-0.049	0.000	0.000	0.000	0.000
55	A	48	LEU	0	-0.029	-0.022	56.899	0.002	0.002	0.000	0.000	0.000	0.000
56	A	49	MET	0	0.006	0.014	58.406	0.002	0.002	0.000	0.000	0.000	0.000
57	A	50	CYS	0	-0.097	-0.048	57.360	0.001	0.001	0.000	0.000	0.000	0.000
58	A	51	LEU	0	-0.117	-0.051	60.283	0.001	0.001	0.000	0.000	0.000	0.000
59	A	52	GLY	0	0.043	0.028	63.078	0.001	0.001	0.000	0.000	0.000	0.000
60	A	53	GLY	0	-0.007	-0.006	63.297	0.001	0.001	0.000	0.000	0.000	0.000
61	A	54	GLU	-1	-0.825	-0.903	64.312	-0.032	-0.032	0.000	0.000	0.000	0.000
62	A	55	SER	0	0.015	0.004	63.440	0.000	0.000	0.000	0.000	0.000	0.000
63	A	56	THR	0	-0.001	0.000	64.790	0.001	0.001	0.000	0.000	0.000	0.000
64	A	57	PRO	0	0.054	0.024	61.931	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	58	HIS	0	0.004	0.001	61.220	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	59	THR	0	-0.020	-0.014	61.803	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	60	LEU	0	0.045	0.028	57.237	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	61	ALA	0	-0.011	-0.015	57.139	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	62	ARG	1	0.852	0.913	56.729	0.043	0.043	0.000	0.000	0.000	0.000
70	A	63	ARG	1	0.919	0.950	57.335	0.043	0.043	0.000	0.000	0.000	0.000
71	A	64	ILE	0	0.052	0.043	52.074	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	65	VAL	0	0.013	-0.009	47.905	0.001	0.001	0.000	0.000	0.000	0.000
73	A	66	PHE	0	0.001	0.009	47.209	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	67	GLU	-1	-0.836	-0.911	50.102	-0.063	-0.063	0.000	0.000	0.000	0.000
75	A	68	PRO	0	0.036	0.007	52.602	0.001	0.001	0.000	0.000	0.000	0.000
76	A	69	HIS	0	0.079	0.042	50.696	0.003	0.003	0.000	0.000	0.000	0.000
77	A	70	SER	0	0.032	0.020	50.790	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	71	VAL	0	0.015	0.009	52.784	0.001	0.001	0.000	0.000	0.000	0.000
79	A	72	SER	0	-0.093	-0.045	55.003	0.002	0.002	0.000	0.000	0.000	0.000
80	A	73	ALA	0	0.028	0.006	53.664	0.002	0.002	0.000	0.000	0.000	0.000
81	A	74	ILE	0	0.011	0.004	50.523	0.001	0.001	0.000	0.000	0.000	0.000
82	A	75	VAL	0	0.041	0.013	54.495	0.002	0.002	0.000	0.000	0.000	0.000
83	A	76	SER	0	-0.047	-0.039	58.059	0.001	0.001	0.000	0.000	0.000	0.000
84	A	77	ARG	1	0.828	0.907	53.589	0.052	0.052	0.000	0.000	0.000	0.000
85	A	78	MET	0	0.042	0.016	55.553	0.000	0.000	0.000	0.000	0.000	0.000
86	A	79	GLU	-1	-0.783	-0.861	57.857	-0.041	-0.041	0.000	0.000	0.000	0.000
87	A	80	LYS	1	0.821	0.903	58.763	0.048	0.048	0.000	0.000	0.000	0.000
88	A	81	ASP	-1	-0.804	-0.860	55.727	-0.049	-0.049	0.000	0.000	0.000	0.000
89	A	82	GLY	0	0.039	0.027	59.466	0.001	0.001	0.000	0.000	0.000	0.000
90	A	83	LEU	0	-0.034	-0.007	56.250	0.001	0.001	0.000	0.000	0.000	0.000
91	A	84	ILE	0	-0.026	-0.020	58.950	0.000	0.000	0.000	0.000	0.000	0.000
92	A	85	ILE	0	0.032	0.015	62.608	0.000	0.000	0.000	0.000	0.000	0.000
93	A	86	LYS	1	0.868	0.923	62.469	0.042	0.042	0.000	0.000	0.000	0.000
94	A	87	THR	0	0.022	0.007	67.333	0.001	0.001	0.000	0.000	0.000	0.000
95	A	88	LYS	1	0.948	0.966	70.818	0.030	0.030	0.000	0.000	0.000	0.000
96	A	89	ASP	-1	-0.795	-0.885	72.655	-0.031	-0.031	0.000	0.000	0.000	0.000
97	A	90	LEU	0	0.108	0.068	74.211	0.000	0.000	0.000	0.000	0.000	0.000
98	A	91	ASP	-1	-0.958	-1.005	77.487	-0.029	-0.029	0.000	0.000	0.000	0.000
99	A	92	LYS	1	0.887	0.948	71.642	0.033	0.033	0.000	0.000	0.000	0.000
100	A	93	LYS	1	0.983	0.995	74.789	0.029	0.029	0.000	0.000	0.000	0.000
101	A	94	HIS	0	-0.019	-0.026	71.393	0.000	0.000	0.000	0.000	0.000	0.000
102	A	95	MET	0	-0.041	0.034	69.406	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	96	VAL	0	0.005	-0.007	66.743	0.001	0.001	0.000	0.000	0.000	0.000
104	A	97	ARG	1	0.842	0.897	67.956	0.032	0.032	0.000	0.000	0.000	0.000
105	A	98	ILE	0	-0.051	-0.034	61.618	0.000	0.000	0.000	0.000	0.000	0.000
106	A	99	LYS	1	0.914	0.953	65.553	0.032	0.032	0.000	0.000	0.000	0.000
107	A	100	LEU	0	-0.034	-0.017	59.762	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	101	SER	0	-0.023	-0.034	63.227	0.001	0.001	0.000	0.000	0.000	0.000
109	A	102	GLU	-1	-0.818	-0.920	63.739	-0.031	-0.031	0.000	0.000	0.000	0.000
110	A	103	LYS	1	0.928	0.969	59.108	0.041	0.041	0.000	0.000	0.000	0.000
111	A	104	ALA	0	-0.037	0.000	59.391	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	105	ILE	0	0.015	0.000	59.043	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	106	ASP	-1	-0.836	-0.901	59.999	-0.035	-0.035	0.000	0.000	0.000	0.000
114	A	107	THR	0	-0.099	-0.065	54.997	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	108	PHE	0	-0.008	-0.015	53.925	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	109	TYR	0	0.001	0.014	55.428	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	110	GLN	0	-0.023	-0.027	54.257	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	111	ALA	0	0.021	-0.001	51.459	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	112	LEU	0	-0.014	-0.003	50.620	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	113	GLU	-1	-0.861	-0.910	50.960	-0.045	-0.045	0.000	0.000	0.000	0.000
121	A	114	ILE	0	0.039	0.012	46.832	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	115	SER	0	0.021	0.022	46.556	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	116	ASN	0	-0.034	-0.020	46.023	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	117	ARG	1	0.880	0.937	45.871	0.047	0.047	0.000	0.000	0.000	0.000
125	A	118	VAL	0	0.020	0.019	41.320	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	119	TYR	0	0.015	-0.012	41.401	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	120	LYS	1	0.844	0.912	41.447	0.051	0.051	0.000	0.000	0.000	0.000
128	A	121	GLN	0	0.011	0.011	37.981	0.001	0.001	0.000	0.000	0.000	0.000
129	A	122	MET	0	-0.060	-0.026	37.169	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	123	MET	0	-0.013	0.006	36.437	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	124	ALA	0	-0.006	0.001	37.718	0.002	0.002	0.000	0.000	0.000	0.000
132	A	125	SER	0	0.024	0.020	32.953	0.002	0.002	0.000	0.000	0.000	0.000
133	A	126	ILE	0	-0.007	0.018	34.419	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	127	THR	0	0.052	-0.013	36.611	0.006	0.006	0.000	0.000	0.000	0.000
135	A	128	ARG	1	0.871	0.932	39.370	0.047	0.047	0.000	0.000	0.000	0.000
136	A	129	GLU	-1	-0.838	-0.933	41.096	-0.053	-0.053	0.000	0.000	0.000	0.000
137	A	130	GLU	-1	-0.779	-0.862	34.802	-0.082	-0.082	0.000	0.000	0.000	0.000
138	A	131	LYS	1	0.786	0.887	39.297	0.065	0.065	0.000	0.000	0.000	0.000
139	A	132	VAL	0	-0.031	-0.016	41.411	0.000	0.000	0.000	0.000	0.000	0.000
140	A	133	GLU	-1	-0.817	-0.899	39.789	-0.068	-0.068	0.000	0.000	0.000	0.000
141	A	134	LEU	0	0.065	0.032	37.457	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	135	SER	0	-0.006	-0.006	40.535	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	136	LYS	1	0.811	0.916	43.977	0.064	0.064	0.000	0.000	0.000	0.000
144	A	137	THR	0	-0.012	-0.014	39.330	0.001	0.001	0.000	0.000	0.000	0.000
145	A	138	LEU	0	0.030	0.009	39.121	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	139	THR	0	-0.045	-0.024	42.686	0.001	0.001	0.000	0.000	0.000	0.000
147	A	140	LYS	1	0.947	0.979	44.191	0.068	0.068	0.000	0.000	0.000	0.000
148	A	141	LEU	0	0.047	0.028	39.489	0.001	0.001	0.000	0.000	0.000	0.000
149	A	142	ARG	1	0.905	0.960	44.061	0.061	0.061	0.000	0.000	0.000	0.000
150	A	143	ASN	0	-0.009	-0.013	46.498	0.001	0.001	0.000	0.000	0.000	0.000
151	A	144	HIS	0	0.034	0.033	45.997	0.003	0.003	0.000	0.000	0.000	0.000
152	A	145	THR	0	0.007	-0.028	43.464	0.000	0.000	0.000	0.000	0.000	0.000
153	A	146	LEU	0	-0.023	0.002	46.938	0.000	0.000	0.000	0.000	0.000	0.000
154	A	147	PRO	0	0.036	0.010	49.604	0.001	0.001	0.000	0.000	0.000	0.000
155	A	148	LEU	0	0.003	0.010	46.370	0.002	0.002	0.000	0.000	0.000	0.000
156	A	149	THR	0	-0.009	-0.008	48.734	0.001	0.001	0.000	0.000	0.000	0.000
157	A	150	HIS	0	-0.040	-0.004	49.397	0.003	0.003	0.000	0.000	0.000	0.000
158	A	151	LYS	1	0.876	0.925	53.040	0.060	0.060	0.000	0.000	0.000	0.000
159	A	152	HIS	0	0.071	0.037	57.077	0.001	0.001	0.000	0.000	0.000	0.000
160	A	153	THR	0	0.017	0.010	55.994	0.002	0.002	0.000	0.000	0.000	0.000
161	A	154	LYS	1	0.801	0.908	53.195	0.058	0.058	0.000	0.000	0.000	0.000
162	A	155	THR	0	-0.033	-0.020	56.921	0.001	0.001	0.000	0.000	0.000	0.000
163	A	156	LEU	0	-0.021	0.006	51.245	0.001	0.001	0.000	0.000	0.000	0.000
164	A	157	THR	0	-0.010	-0.018	55.020	0.002	0.002	0.000	0.000	0.000	0.000
165	A	158	PRO	0	-0.030	0.004	54.468	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	159	PHE	0	-0.014	-0.023	52.072	0.002	0.002	0.000	0.000	0.000	0.000
167	A	160	LYS	1	0.956	0.978	53.243	0.039	0.039	0.000	0.000	0.000	0.000
168	A	161	TYR	0	0.019	0.012	48.491	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	162	ILE	0	0.051	0.036	51.397	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-7:LEU)