FMO DATABASE

FMODB ID: YVV72

Calculation Name: 5EO4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5EO4

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2023-09-21

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	155
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1572764.94122
FMO2-HF: Nuclear repulsion	1508953.293351
FMO2-HF: Total energy	-63811.647869
FMO2-MP2: Total energy	-63998.175791

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.
0.252	1.791	-0.008	-0.635	-0.896	0.001

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 : -0.001 / q_NPA : -0.018

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	LYS	1	0.832	0.905	3.868	0.499	2.038	-0.008	-0.635	-0.896	0.001
4	A	4	GLN	0	-0.048	-0.025	5.572	0.227	0.227	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.025	0.005	9.064	-0.008	-0.008	0.000	0.000	0.000	0.000
6	A	6	PHE	0	-0.021	-0.006	12.692	0.025	0.025	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.003	-0.013	16.002	-0.006	-0.006	0.000	0.000	0.000	0.000
8	A	8	HIS	0	-0.034	-0.021	18.862	0.012	0.012	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.022	0.022	22.295	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.029	0.012	24.751	0.005	0.005	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.031	0.019	28.562	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.020	0.002	31.701	0.002	0.002	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.022	0.010	34.593	0.000	0.000	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.053	-0.012	37.648	0.000	0.000	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.964	-0.972	39.816	0.006	0.006	0.000	0.000	0.000	0.000
16	A	16	PHE	0	-0.036	-0.026	33.338	0.000	0.000	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.036	0.004	38.759	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.728	-0.858	41.097	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	HIS	0	-0.038	-0.038	43.124	0.000	0.000	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.121	-0.063	42.808	0.000	0.000	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.054	-0.020	42.236	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	HIS	1	0.834	0.910	37.727	0.001	0.001	0.000	0.000	0.000	0.000
23	A	23	MET	0	-0.044	-0.015	31.525	0.001	0.001	0.000	0.000	0.000	0.000
24	A	24	HIS	0	-0.007	-0.006	37.176	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.814	-0.903	36.324	0.002	0.002	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.010	-0.015	35.149	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.014	-0.008	35.134	0.001	0.001	0.000	0.000	0.000	0.000
28	A	28	TYR	0	0.034	0.019	30.192	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	ASN	0	0.004	-0.006	30.407	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.028	-0.008	31.116	0.001	0.001	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.008	0.009	27.602	0.002	0.002	0.000	0.000	0.000	0.000
32	A	32	PHE	0	0.035	0.004	25.006	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	SER	0	0.006	0.006	26.487	0.002	0.002	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.807	-0.871	28.142	0.019	0.019	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.007	-0.001	22.358	0.004	0.004	0.000	0.000	0.000	0.000
36	A	36	VAL	0	0.051	0.022	23.141	0.004	0.004	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.048	-0.022	23.888	0.008	0.008	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.844	0.895	23.472	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	39	PHE	0	0.020	0.032	15.976	0.008	0.008	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.004	-0.021	20.585	0.013	0.013	0.000	0.000	0.000	0.000
41	A	41	TYR	0	-0.053	-0.041	22.669	0.006	0.006	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.047	-0.032	19.578	0.005	0.005	0.000	0.000	0.000	0.000
43	A	43	HIS	1	0.827	0.912	14.767	-0.067	-0.067	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.070	0.039	19.388	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.027	-0.009	22.241	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.009	-0.014	25.393	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.001	-0.008	26.775	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	LYS	1	1.004	1.003	30.181	-0.041	-0.041	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.820	-0.875	24.392	0.070	0.070	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.836	0.909	27.006	-0.034	-0.034	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.967	-0.972	30.777	0.028	0.028	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.045	-0.034	30.354	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.029	-0.014	27.301	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.009	-0.002	31.891	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	TYR	0	-0.040	-0.028	27.676	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	THR	0	0.004	-0.011	30.300	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.011	0.002	25.084	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.059	-0.033	29.583	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	THR	0	0.076	0.013	29.802	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.099	-0.053	30.835	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.924	-0.963	31.193	0.006	0.006	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.858	-0.897	29.994	0.004	0.004	0.000	0.000	0.000	0.000
63	A	63	HIS	0	-0.006	0.003	29.775	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.013	-0.022	29.297	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.026	-0.003	29.031	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	TYR	0	-0.014	-0.018	30.620	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	LEU	0	-0.047	-0.016	27.921	0.001	0.001	0.000	0.000	0.000	0.000
68	A	68	SER	0	0.013	0.004	30.835	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.873	-0.909	32.331	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.032	-0.002	30.024	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	SER	0	0.027	0.008	34.217	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.012	-0.014	35.962	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	GLY	0	-0.016	-0.005	35.870	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.787	-0.894	31.848	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.018	-0.010	27.056	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	PHE	0	0.000	-0.016	26.686	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.011	-0.021	20.395	0.002	0.002	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.005	0.001	22.713	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.010	-0.012	16.570	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.012	0.009	17.343	0.004	0.004	0.000	0.000	0.000	0.000
81	A	81	TYR	0	0.005	0.006	14.141	-0.019	-0.019	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.016	-0.006	15.318	0.011	0.011	0.000	0.000	0.000	0.000
83	A	83	TYR	0	-0.005	0.004	16.291	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.870	-0.943	18.252	0.015	0.015	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.056	-0.041	15.866	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.713	-0.835	20.857	0.025	0.025	0.000	0.000	0.000	0.000
87	A	87	TYR	0	-0.008	-0.015	23.472	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.871	0.948	25.213	-0.020	-0.020	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.821	0.880	25.315	-0.022	-0.022	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.001	-0.004	19.465	0.003	0.003	0.000	0.000	0.000	0.000
91	A	91	HIS	0	-0.023	-0.013	22.134	0.001	0.001	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.029	-0.019	19.848	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.072	0.018	19.706	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.032	-0.017	20.122	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	THR	0	0.007	0.005	20.338	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.031	-0.016	22.337	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.049	-0.029	21.659	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.908	0.946	24.815	0.011	0.011	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.900	-0.965	24.665	-0.017	-0.017	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.869	-0.902	24.266	-0.020	-0.020	0.000	0.000	0.000	0.000
101	A	101	GLY	0	-0.009	0.001	22.733	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.094	-0.071	23.530	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.020	-0.018	22.972	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.029	0.017	25.817	0.002	0.002	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.043	-0.034	27.346	0.003	0.003	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.015	-0.006	24.397	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	107	ASN	0	-0.004	-0.010	25.252	0.003	0.003	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.765	-0.855	24.683	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.008	-0.006	25.111	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	MET	0	0.001	0.029	25.377	0.002	0.002	0.000	0.000	0.000	0.000
111	A	111	MET	0	-0.016	0.013	25.333	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	MET	0	-0.016	-0.020	26.799	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.023	0.016	28.374	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	ILE	0	-0.084	-0.043	29.127	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	ASN	0	0.033	0.008	32.629	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	GLN	0	-0.015	-0.030	34.576	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	117	HIS	0	0.002	0.012	37.001	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.015	-0.006	38.099	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.956	0.984	37.923	-0.019	-0.019	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.901	0.951	37.166	-0.018	-0.018	0.000	0.000	0.000	0.000
121	A	121	SER	0	0.007	0.009	32.642	0.001	0.001	0.000	0.000	0.000	0.000
122	A	122	ASP	-1	-0.823	-0.898	31.813	0.027	0.027	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.009	0.010	27.988	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	PHE	0	0.008	0.008	23.062	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	PRO	0	0.003	0.016	25.528	0.002	0.002	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.889	-0.955	22.049	0.080	0.080	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.005	0.009	21.084	0.014	0.014	0.000	0.000	0.000	0.000
128	A	128	PHE	0	0.034	0.018	19.964	0.012	0.012	0.000	0.000	0.000	0.000
129	A	129	SER	0	0.032	0.007	19.478	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	THR	0	-0.035	-0.020	16.056	0.003	0.003	0.000	0.000	0.000	0.000
131	A	131	GLN	0	-0.032	-0.020	15.408	0.022	0.022	0.000	0.000	0.000	0.000
132	A	132	ILE	0	0.007	0.012	15.018	0.003	0.003	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.019	0.015	14.853	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	134	HIS	0	-0.034	-0.022	9.394	-0.029	-0.029	0.000	0.000	0.000	0.000
135	A	135	TYR	0	-0.017	-0.024	10.221	0.014	0.014	0.000	0.000	0.000	0.000
136	A	136	TYR	0	0.025	0.015	10.838	-0.043	-0.043	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.945	0.982	7.182	-0.288	-0.288	0.000	0.000	0.000	0.000
138	A	138	ASN	0	-0.067	-0.043	5.827	-0.038	-0.038	0.000	0.000	0.000	0.000
139	A	139	GLN	0	0.110	0.076	7.186	-0.167	-0.167	0.000	0.000	0.000	0.000
140	A	140	PRO	0	-0.051	-0.025	8.531	-0.074	-0.074	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.013	-0.004	9.462	0.053	0.053	0.000	0.000	0.000	0.000
142	A	142	ILE	0	0.010	0.010	11.495	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.025	-0.013	14.834	0.013	0.013	0.000	0.000	0.000	0.000
144	A	144	TRP	0	-0.003	-0.003	16.235	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	PRO	0	0.012	0.012	20.299	0.004	0.004	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.918	-0.954	23.339	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	147	GLN	0	-0.010	-0.018	26.687	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.036	-0.002	21.788	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.003	-0.006	25.832	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	HIS	0	-0.060	-0.012	28.514	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.965	0.979	31.135	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	ILE	0	0.027	0.016	34.673	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.033	-0.024	36.893	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	ILE	0	0.006	0.008	39.706	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	PRO	0	-0.008	0.005	39.283	0.000	0.000	0.000	0.000	0.000	0.000

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