FMO DATABASE

FMODB ID: 4N4ZN

Calculation Name: 2EEY-A-Xray310

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2EEY

Chain ID: A

ChEMBL ID:

UniProt ID: Q5L3F4

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	162
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1382151.016443
FMO2-HF: Nuclear repulsion	1319847.321957
FMO2-HF: Total energy	-62303.694486
FMO2-MP2: Total energy	-62479.008068

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:ACE )

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

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.
2.556	3.443	-0.007	-0.428	-0.451	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / 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].
3	A	3	SER	0	0.027	0.016	3.814	0.968	1.855	-0.007	-0.428	-0.451
4	A	4	PHE	0	0.010	0.023	6.940	-0.038	-0.038	0.000	0.000	0.000
5	A	5	THR	0	0.012	-0.001	10.437	0.037	0.037	0.000	0.000	0.000
6	A	6	HIS	0	-0.011	-0.013	12.465	0.079	0.079	0.000	0.000	0.000
7	A	7	PHE	0	0.034	0.016	14.193	0.036	0.036	0.000	0.000	0.000
8	A	8	ASN	0	-0.002	-0.005	14.975	-0.012	-0.012	0.000	0.000	0.000
9	A	9	GLU	-1	-0.891	-0.955	16.354	-0.036	-0.036	0.000	0.000	0.000
10	A	10	GLN	0	-0.039	-0.018	17.370	0.012	0.012	0.000	0.000	0.000
11	A	11	GLY	0	0.000	0.014	17.016	0.006	0.006	0.000	0.000	0.000
12	A	12	ARG	1	0.923	0.952	18.061	0.046	0.046	0.000	0.000	0.000
13	A	13	ALA	0	-0.005	0.002	19.129	-0.013	-0.013	0.000	0.000	0.000
14	A	14	LYS	1	0.952	0.981	15.073	0.205	0.205	0.000	0.000	0.000
15	A	15	MET	0	0.040	0.027	19.443	-0.019	-0.019	0.000	0.000	0.000
16	A	16	VAL	0	-0.068	-0.042	15.299	0.006	0.006	0.000	0.000	0.000
17	A	17	ASP	-1	-0.791	-0.866	18.160	-0.115	-0.115	0.000	0.000	0.000
18	A	18	ILE	0	-0.083	-0.055	18.219	-0.025	-0.025	0.000	0.000	0.000
19	A	19	THR	0	-0.011	-0.018	20.114	0.006	0.006	0.000	0.000	0.000
20	A	20	HIS	0	0.017	0.003	19.349	-0.004	-0.004	0.000	0.000	0.000
21	A	21	LYS	1	0.790	0.909	16.853	0.256	0.256	0.000	0.000	0.000
22	A	22	GLU	-1	-0.843	-0.907	20.340	-0.100	-0.100	0.000	0.000	0.000
23	A	23	ASP	-1	-0.884	-0.939	22.695	-0.124	-0.124	0.000	0.000	0.000
24	A	24	THR	0	-0.055	-0.055	22.769	0.005	0.005	0.000	0.000	0.000
25	A	25	VAL	0	-0.019	-0.023	25.312	-0.001	-0.001	0.000	0.000	0.000
26	A	26	ARG	1	0.859	0.940	19.134	0.189	0.189	0.000	0.000	0.000
27	A	27	VAL	0	0.004	-0.003	24.557	0.014	0.014	0.000	0.000	0.000
28	A	28	ALA	0	-0.017	0.009	23.888	-0.018	-0.018	0.000	0.000	0.000
29	A	29	VAL	0	0.047	0.030	25.206	0.012	0.012	0.000	0.000	0.000
30	A	30	ALA	0	-0.015	0.002	25.638	-0.014	-0.014	0.000	0.000	0.000
31	A	31	GLN	0	0.015	0.013	27.153	0.007	0.007	0.000	0.000	0.000
32	A	32	THR	0	0.027	-0.008	28.607	-0.005	-0.005	0.000	0.000	0.000
33	A	33	SER	0	-0.032	-0.008	31.230	0.005	0.005	0.000	0.000	0.000
34	A	34	VAL	0	0.052	0.029	34.689	-0.002	-0.002	0.000	0.000	0.000
35	A	35	THR	0	-0.006	0.013	36.834	0.002	0.002	0.000	0.000	0.000
36	A	36	VAL	0	-0.022	-0.018	39.340	0.001	0.001	0.000	0.000	0.000
37	A	37	SER	0	0.063	0.036	42.958	0.001	0.001	0.000	0.000	0.000
38	A	38	ARG	1	0.951	0.940	46.253	0.030	0.030	0.000	0.000	0.000
39	A	39	GLU	-1	-0.850	-0.920	48.869	-0.031	-0.031	0.000	0.000	0.000
40	A	40	ILE	0	0.001	-0.012	45.202	0.000	0.000	0.000	0.000	0.000
41	A	41	TYR	0	0.014	0.006	45.649	0.000	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.875	-0.922	47.674	-0.031	-0.031	0.000	0.000	0.000
43	A	43	LYS	1	0.843	0.917	51.176	0.031	0.031	0.000	0.000	0.000
44	A	44	MET	0	-0.022	0.003	43.703	-0.001	-0.001	0.000	0.000	0.000
45	A	45	THR	0	-0.076	-0.035	47.904	0.000	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.001	0.013	50.343	0.001	0.001	0.000	0.000	0.000
47	A	47	ASN	0	0.067	0.034	53.605	-0.001	-0.001	0.000	0.000	0.000
48	A	48	ALA	0	-0.079	-0.044	55.990	0.001	0.001	0.000	0.000	0.000
49	A	49	ILE	0	-0.028	-0.021	57.790	0.001	0.001	0.000	0.000	0.000
50	A	50	GLU	-1	-0.908	-0.949	53.745	-0.031	-0.031	0.000	0.000	0.000
51	A	51	LYS	1	0.902	0.944	54.638	0.027	0.027	0.000	0.000	0.000
52	A	52	GLY	0	-0.024	0.006	52.291	-0.001	-0.001	0.000	0.000	0.000
53	A	53	ASP	-1	-0.811	-0.911	47.239	-0.045	-0.045	0.000	0.000	0.000
54	A	54	VAL	0	0.035	0.001	43.927	-0.001	-0.001	0.000	0.000	0.000
55	A	55	LEU	0	0.013	0.000	41.894	-0.003	-0.003	0.000	0.000	0.000
56	A	56	ALA	0	-0.001	0.012	42.744	-0.003	-0.003	0.000	0.000	0.000
57	A	57	VAL	0	-0.007	-0.005	43.815	-0.002	-0.002	0.000	0.000	0.000
58	A	58	ALA	0	0.025	0.000	39.705	-0.002	-0.002	0.000	0.000	0.000
59	A	59	GLN	0	0.008	0.008	39.069	-0.005	-0.005	0.000	0.000	0.000
60	A	60	VAL	0	-0.019	-0.011	38.958	-0.004	-0.004	0.000	0.000	0.000
61	A	61	ALA	0	0.011	0.005	38.925	-0.002	-0.002	0.000	0.000	0.000
62	A	62	GLY	0	0.038	0.015	35.368	-0.004	-0.004	0.000	0.000	0.000
63	A	63	VAL	0	-0.012	-0.015	34.558	-0.006	-0.006	0.000	0.000	0.000
64	A	64	MET	0	-0.084	-0.056	35.449	-0.002	-0.002	0.000	0.000	0.000
65	A	65	ALA	0	0.024	0.016	33.188	-0.002	-0.002	0.000	0.000	0.000
66	A	66	ALA	0	0.020	0.014	30.917	-0.006	-0.006	0.000	0.000	0.000
67	A	67	LYS	1	0.900	0.945	30.850	0.062	0.062	0.000	0.000	0.000
68	A	68	LYS	1	0.973	1.006	32.901	0.066	0.066	0.000	0.000	0.000
69	A	69	THR	0	0.024	0.009	26.453	-0.002	-0.002	0.000	0.000	0.000
70	A	70	ALA	0	-0.020	-0.019	27.418	-0.005	-0.005	0.000	0.000	0.000
71	A	71	ASP	-1	-0.919	-0.947	28.470	-0.078	-0.078	0.000	0.000	0.000
72	A	72	LEU	0	-0.066	-0.032	29.614	0.003	0.003	0.000	0.000	0.000
73	A	73	ILE	0	-0.026	-0.015	23.295	-0.005	-0.005	0.000	0.000	0.000
74	A	74	PRO	0	0.012	-0.004	23.949	-0.004	-0.004	0.000	0.000	0.000
75	A	75	MET	0	-0.044	-0.017	20.156	0.004	0.004	0.000	0.000	0.000
76	A	76	CYS	0	-0.027	0.009	21.829	-0.018	-0.018	0.000	0.000	0.000
77	A	77	HIS	0	0.011	-0.018	19.645	0.010	0.010	0.000	0.000	0.000
78	A	78	PRO	0	0.022	0.025	24.781	0.000	0.000	0.000	0.000	0.000
79	A	79	LEU	0	0.001	-0.010	24.648	0.001	0.001	0.000	0.000	0.000
80	A	80	MET	0	-0.004	-0.005	28.936	0.006	0.006	0.000	0.000	0.000
81	A	81	LEU	0	-0.040	-0.017	28.828	-0.001	-0.001	0.000	0.000	0.000
82	A	82	LYS	1	0.926	0.952	31.717	0.087	0.087	0.000	0.000	0.000
83	A	83	GLY	0	-0.006	0.000	32.836	0.006	0.006	0.000	0.000	0.000
84	A	84	VAL	0	-0.039	-0.021	32.350	-0.008	-0.008	0.000	0.000	0.000
85	A	85	ASP	-1	-0.871	-0.923	33.895	-0.065	-0.065	0.000	0.000	0.000
86	A	86	ILE	0	-0.056	-0.031	34.174	-0.008	-0.008	0.000	0.000	0.000
87	A	87	ALA	0	0.029	0.031	35.681	0.005	0.005	0.000	0.000	0.000
88	A	88	PHE	0	0.029	-0.006	36.645	-0.004	-0.004	0.000	0.000	0.000
89	A	89	ALA	0	0.013	0.003	38.226	0.002	0.002	0.000	0.000	0.000
90	A	90	TRP	0	0.017	0.013	39.423	-0.002	-0.002	0.000	0.000	0.000
91	A	91	GLU	-1	-0.956	-0.982	36.606	-0.067	-0.067	0.000	0.000	0.000
92	A	92	ASN	0	0.045	0.009	40.557	0.000	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.938	-0.941	35.653	-0.063	-0.063	0.000	0.000	0.000
94	A	94	GLY	0	-0.022	-0.028	38.598	0.001	0.001	0.000	0.000	0.000
95	A	95	GLU	-1	-0.958	-0.989	41.318	-0.033	-0.033	0.000	0.000	0.000
96	A	96	ALA	0	-0.021	0.002	41.488	0.001	0.001	0.000	0.000	0.000
97	A	97	HIS	0	0.009	0.014	42.221	-0.002	-0.002	0.000	0.000	0.000
98	A	98	LYS	1	0.948	0.966	33.654	0.070	0.070	0.000	0.000	0.000
99	A	99	LEU	0	-0.002	0.007	38.973	0.000	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.003	-0.002	33.814	-0.005	-0.005	0.000	0.000	0.000
101	A	101	ILE	0	-0.007	-0.010	33.898	0.002	0.002	0.000	0.000	0.000
102	A	102	THR	0	0.003	-0.010	30.869	-0.009	-0.009	0.000	0.000	0.000
103	A	103	ALA	0	0.010	0.020	30.480	0.005	0.005	0.000	0.000	0.000
104	A	104	THR	0	-0.020	-0.016	29.679	-0.012	-0.012	0.000	0.000	0.000
105	A	105	VAL	0	0.014	0.017	28.010	0.007	0.007	0.000	0.000	0.000
106	A	106	LYS	1	0.948	0.965	28.274	0.088	0.088	0.000	0.000	0.000
107	A	107	THR	0	0.059	0.019	26.368	0.009	0.009	0.000	0.000	0.000
108	A	108	LYS	1	0.860	0.951	27.748	0.096	0.096	0.000	0.000	0.000
109	A	109	GLY	0	0.063	0.037	25.911	0.006	0.006	0.000	0.000	0.000
110	A	110	SER	0	0.076	0.060	21.413	-0.010	-0.010	0.000	0.000	0.000
111	A	111	THR	0	-0.043	-0.031	20.045	-0.040	-0.040	0.000	0.000	0.000
112	A	112	GLY	0	-0.041	-0.008	19.882	0.017	0.017	0.000	0.000	0.000
113	A	113	VAL	0	0.049	0.023	21.340	0.005	0.005	0.000	0.000	0.000
114	A	114	GLU	-1	-0.862	-0.963	18.459	-0.265	-0.265	0.000	0.000	0.000
115	A	115	MET	0	0.025	0.012	21.319	0.002	0.002	0.000	0.000	0.000
116	A	116	GLU	-1	-0.832	-0.912	23.817	-0.139	-0.139	0.000	0.000	0.000
117	A	117	ALA	0	-0.024	-0.011	25.877	0.011	0.011	0.000	0.000	0.000
118	A	118	LEU	0	-0.007	-0.023	22.067	0.008	0.008	0.000	0.000	0.000
119	A	119	THR	0	-0.003	0.004	26.629	0.009	0.009	0.000	0.000	0.000
120	A	120	ALA	0	-0.011	0.005	28.884	0.009	0.009	0.000	0.000	0.000
121	A	121	ALA	0	0.008	-0.007	29.648	0.007	0.007	0.000	0.000	0.000
122	A	122	SER	0	-0.020	-0.022	28.833	0.006	0.006	0.000	0.000	0.000
123	A	123	VAL	0	0.020	0.005	31.559	0.006	0.006	0.000	0.000	0.000
124	A	124	CYS	0	-0.035	0.018	34.416	0.007	0.007	0.000	0.000	0.000
125	A	125	ALA	0	0.041	0.007	34.322	0.005	0.005	0.000	0.000	0.000
126	A	126	LEU	0	-0.012	-0.014	33.733	0.005	0.005	0.000	0.000	0.000
127	A	127	THR	0	-0.013	0.004	37.275	0.005	0.005	0.000	0.000	0.000
128	A	128	VAL	0	0.001	0.008	39.567	0.004	0.004	0.000	0.000	0.000
129	A	129	TYR	0	-0.016	-0.020	39.354	0.004	0.004	0.000	0.000	0.000
130	A	130	ASP	-1	-0.954	-0.995	41.330	-0.044	-0.044	0.000	0.000	0.000
131	A	131	MET	0	-0.013	-0.006	43.295	0.003	0.003	0.000	0.000	0.000
132	A	132	CYS	0	0.006	0.006	44.805	0.002	0.002	0.000	0.000	0.000
133	A	133	LYS	1	0.964	0.997	43.981	0.044	0.044	0.000	0.000	0.000
134	A	134	ALA	0	-0.081	-0.032	46.074	0.002	0.002	0.000	0.000	0.000
135	A	135	LEU	0	-0.021	-0.011	48.933	0.002	0.002	0.000	0.000	0.000
136	A	136	ASP	-1	-0.853	-0.927	45.500	-0.038	-0.038	0.000	0.000	0.000
137	A	137	LYS	1	0.839	0.890	44.191	0.035	0.035	0.000	0.000	0.000
138	A	138	GLY	0	0.002	0.017	42.378	-0.002	-0.002	0.000	0.000	0.000
139	A	139	MET	0	-0.062	0.009	40.453	-0.002	-0.002	0.000	0.000	0.000
140	A	140	VAL	0	0.019	0.013	34.893	-0.002	-0.002	0.000	0.000	0.000
141	A	141	ILE	0	-0.010	-0.003	32.551	-0.001	-0.001	0.000	0.000	0.000
142	A	142	GLY	0	-0.072	-0.016	30.891	-0.003	-0.003	0.000	0.000	0.000
143	A	143	PRO	0	0.007	-0.014	27.317	0.004	0.004	0.000	0.000	0.000
144	A	144	THR	0	0.046	0.027	26.600	0.005	0.005	0.000	0.000	0.000
145	A	145	TYR	0	-0.110	-0.056	23.528	-0.018	-0.018	0.000	0.000	0.000
146	A	146	LEU	0	0.015	0.008	19.624	0.006	0.006	0.000	0.000	0.000
147	A	147	VAL	0	-0.006	-0.016	23.024	-0.005	-0.005	0.000	0.000	0.000
148	A	148	GLU	-1	-0.904	-0.972	22.243	-0.139	-0.139	0.000	0.000	0.000
149	A	149	LYS	1	0.893	0.957	16.431	0.318	0.318	0.000	0.000	0.000
150	A	150	THR	0	0.023	0.011	21.107	-0.012	-0.012	0.000	0.000	0.000
151	A	151	GLY	0	0.100	0.048	21.423	0.004	0.004	0.000	0.000	0.000
152	A	152	GLY	0	-0.059	-0.061	18.242	-0.023	-0.023	0.000	0.000	0.000
153	A	153	LYS	1	1.033	1.015	8.548	0.796	0.796	0.000	0.000	0.000
154	A	154	SER	0	-0.044	0.000	12.772	0.028	0.028	0.000	0.000	0.000
155	A	155	GLY	0	0.056	0.026	13.780	0.011	0.011	0.000	0.000	0.000
156	A	156	HIS	0	-0.105	-0.049	17.004	-0.007	-0.007	0.000	0.000	0.000
157	A	157	TYR	0	-0.030	-0.003	16.638	-0.020	-0.020	0.000	0.000	0.000
158	A	158	ARG	1	1.026	0.989	18.860	0.143	0.143	0.000	0.000	0.000
159	A	159	ARG	1	0.882	0.967	21.046	0.164	0.164	0.000	0.000	0.000
160	A	160	LYS	1	0.954	0.980	18.136	0.225	0.225	0.000	0.000	0.000
161	A	161	THR	0	-0.004	-0.010	23.259	0.002	0.002	0.000	0.000	0.000
162	A	162	NME	0	0.057	0.039	26.889	0.001	0.001	0.000	0.000	0.000

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