FMO DATABASE

FMODB ID: 22K5R

Calculation Name: 4Y66-E-Xray323

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4Y66

Chain ID: E

ChEMBL ID:

UniProt ID: E2RTU1

Base Structure: X-ray

Registration Date: 2021-09-07

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:

Apendix: None

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	157
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1061432.838491
FMO2-HF: Nuclear repulsion	998974.4166
FMO2-HF: Total energy	-62458.421891
FMO2-MP2: Total energy	-62642.260967

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(E:8:ACE )

Summations of interaction energy for fragment #1(E:8: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.
1.02	2.036	1.457	-0.872	-1.601	-0.001

Interaction energy analysis for fragmet #1(E:8:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.017

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	E	10	GLU	-1	-0.839	-0.907	3.797	0.245	1.084	-0.006	-0.363	-0.470	-0.001
4	E	11	LYS	1	0.816	0.883	3.770	0.942	1.123	0.001	-0.039	-0.144	0.000
5	E	12	LYS	1	0.834	0.897	2.483	1.724	1.444	1.454	-0.387	-0.786	0.000
6	E	13	GLU	-1	-0.876	-0.935	5.344	-0.368	-0.328	0.000	-0.002	-0.038	0.000
7	E	14	ARG	1	0.878	0.936	8.472	0.221	0.221	0.000	0.000	0.000	0.000
8	E	15	LEU	0	-0.008	-0.012	8.239	0.058	0.058	0.000	0.000	0.000	0.000
9	E	16	LEU	0	0.021	-0.005	9.291	0.012	0.012	0.000	0.000	0.000	0.000
10	E	17	GLU	-1	-0.881	-0.938	11.033	-0.158	-0.158	0.000	0.000	0.000	0.000
11	E	18	GLU	-1	-0.885	-0.946	13.124	0.027	0.027	0.000	0.000	0.000	0.000
12	E	19	MET	0	-0.103	-0.065	12.784	0.025	0.025	0.000	0.000	0.000	0.000
13	E	20	LEU	0	-0.006	0.017	15.218	-0.004	-0.004	0.000	0.000	0.000	0.000
14	E	21	LYS	1	0.880	0.957	17.191	0.020	0.020	0.000	0.000	0.000	0.000
15	E	22	ARG	1	0.840	0.927	17.683	-0.064	-0.064	0.000	0.000	0.000	0.000
16	E	23	GLY	0	0.015	-0.003	19.428	0.010	0.010	0.000	0.000	0.000	0.000
17	E	24	GLU	-1	-0.957	-0.978	20.964	0.079	0.079	0.000	0.000	0.000	0.000
18	E	25	ILE	0	0.021	0.011	19.542	0.009	0.009	0.000	0.000	0.000	0.000
19	E	26	TYR	0	0.047	0.018	16.304	0.014	0.014	0.000	0.000	0.000	0.000
20	E	27	SER	0	0.052	0.002	18.210	0.008	0.008	0.000	0.000	0.000	0.000
21	E	28	ASN	0	-0.020	-0.016	16.614	-0.004	-0.004	0.000	0.000	0.000	0.000
22	E	29	LYS	1	1.021	1.000	16.340	-0.132	-0.132	0.000	0.000	0.000	0.000
23	E	30	THR	0	0.007	0.013	18.466	0.003	0.003	0.000	0.000	0.000	0.000
24	E	31	ILE	0	0.002	0.016	12.339	-0.018	-0.018	0.000	0.000	0.000	0.000
25	E	32	GLU	-1	-0.840	-0.939	14.493	0.411	0.411	0.000	0.000	0.000	0.000
26	E	33	THR	0	-0.093	-0.040	16.326	-0.025	-0.025	0.000	0.000	0.000	0.000
27	E	34	LEU	0	-0.010	-0.005	14.115	-0.017	-0.017	0.000	0.000	0.000	0.000
28	E	35	SER	0	-0.037	0.006	12.994	-0.008	-0.008	0.000	0.000	0.000	0.000
29	E	36	LYS	1	1.053	1.020	14.068	-0.158	-0.158	0.000	0.000	0.000	0.000
30	E	37	PRO	0	0.024	0.007	16.177	-0.018	-0.018	0.000	0.000	0.000	0.000
31	E	38	THR	0	-0.049	0.020	11.336	-0.017	-0.017	0.000	0.000	0.000	0.000
32	E	39	GLY	0	0.012	-0.004	14.050	-0.035	-0.035	0.000	0.000	0.000	0.000
33	E	40	ILE	0	-0.056	-0.030	7.482	0.019	0.019	0.000	0.000	0.000	0.000
34	E	41	SER	0	-0.012	-0.021	10.209	-0.024	-0.024	0.000	0.000	0.000	0.000
35	E	42	SER	0	0.051	-0.001	11.355	0.083	0.083	0.000	0.000	0.000	0.000
36	E	43	MET	0	-0.021	0.017	10.884	-0.001	-0.001	0.000	0.000	0.000	0.000
37	E	44	VAL	0	0.006	-0.007	7.071	0.040	0.040	0.000	0.000	0.000	0.000
38	E	45	ILE	0	0.024	0.036	7.603	0.349	0.349	0.000	0.000	0.000	0.000
39	E	46	LYS	1	0.940	0.977	8.647	-0.400	-0.400	0.000	0.000	0.000	0.000
40	E	47	ASN	0	0.002	-0.008	6.678	-0.188	-0.188	0.000	0.000	0.000	0.000
41	E	48	VAL	0	0.005	0.009	3.700	0.225	0.409	0.006	-0.052	-0.138	0.000
42	E	49	LEU	0	0.000	0.008	5.061	-0.316	-0.340	0.000	-0.003	0.027	0.000
43	E	50	GLN	0	0.000	-0.021	8.245	-0.131	-0.131	0.000	0.000	0.000	0.000
44	E	51	ALA	0	0.000	0.008	4.040	-0.176	-0.100	0.002	-0.026	-0.052	0.000
45	E	52	LEU	0	0.013	-0.005	5.882	-0.379	-0.379	0.000	0.000	0.000	0.000
46	E	53	VAL	0	-0.062	-0.019	7.690	-0.146	-0.146	0.000	0.000	0.000	0.000
47	E	54	ASN	0	-0.029	-0.013	8.464	-0.153	-0.153	0.000	0.000	0.000	0.000
48	E	55	GLU	-1	-0.879	-0.908	7.467	-0.630	-0.630	0.000	0.000	0.000	0.000
49	E	56	ASP	-1	-0.825	-0.908	10.322	-0.034	-0.034	0.000	0.000	0.000	0.000
50	E	57	LEU	0	-0.032	-0.022	8.763	-0.046	-0.046	0.000	0.000	0.000	0.000
51	E	58	VAL	0	-0.043	-0.032	11.379	0.001	0.001	0.000	0.000	0.000	0.000
52	E	59	ASP	-1	-0.870	-0.913	13.597	0.058	0.058	0.000	0.000	0.000	0.000
53	E	60	THR	0	-0.071	-0.054	15.353	0.037	0.037	0.000	0.000	0.000	0.000
54	E	61	ASP	-1	-0.820	-0.915	17.444	0.091	0.091	0.000	0.000	0.000	0.000
55	E	62	LYS	1	0.816	0.896	20.397	-0.126	-0.126	0.000	0.000	0.000	0.000
56	E	63	ILE	0	0.035	0.030	22.817	-0.007	-0.007	0.000	0.000	0.000	0.000
57	E	64	GLY	0	0.061	0.044	26.239	0.003	0.003	0.000	0.000	0.000	0.000
58	E	65	ALA	0	-0.013	-0.018	25.946	0.006	0.006	0.000	0.000	0.000	0.000
59	E	66	SER	0	-0.071	-0.051	21.738	0.008	0.008	0.000	0.000	0.000	0.000
60	E	67	THR	0	0.006	0.011	17.704	-0.007	-0.007	0.000	0.000	0.000	0.000
61	E	68	TYR	0	-0.041	-0.023	18.759	0.014	0.014	0.000	0.000	0.000	0.000
62	E	69	TYR	0	0.044	0.004	14.451	0.034	0.034	0.000	0.000	0.000	0.000
63	E	70	TRP	0	-0.004	0.002	16.443	0.001	0.001	0.000	0.000	0.000	0.000
64	E	71	CYS	0	0.028	0.019	14.202	-0.010	-0.010	0.000	0.000	0.000	0.000
65	E	72	PHE	0	0.078	0.058	17.019	-0.007	-0.007	0.000	0.000	0.000	0.000
66	E	73	ALA	0	0.058	0.021	19.186	-0.006	-0.006	0.000	0.000	0.000	0.000
67	E	74	SER	0	-0.024	-0.005	20.424	-0.007	-0.007	0.000	0.000	0.000	0.000
68	E	75	LYS	1	0.860	0.944	15.400	-0.025	-0.025	0.000	0.000	0.000	0.000
69	E	76	ARG	1	0.906	0.941	15.165	0.065	0.065	0.000	0.000	0.000	0.000
70	E	77	SER	0	0.034	0.011	20.415	0.004	0.004	0.000	0.000	0.000	0.000
71	E	78	GLN	0	0.039	0.018	23.453	-0.003	-0.003	0.000	0.000	0.000	0.000
72	E	79	ALA	0	0.014	0.025	21.005	0.008	0.008	0.000	0.000	0.000	0.000
73	E	80	ALA	0	0.001	-0.001	23.108	0.002	0.002	0.000	0.000	0.000	0.000
74	E	81	ARG	1	0.925	0.950	25.279	0.020	0.020	0.000	0.000	0.000	0.000
75	E	82	THR	0	-0.032	-0.025	25.563	0.002	0.002	0.000	0.000	0.000	0.000
76	E	83	GLU	-1	-0.820	-0.907	25.427	-0.001	-0.001	0.000	0.000	0.000	0.000
77	E	84	LEU	0	-0.030	-0.002	27.518	0.000	0.000	0.000	0.000	0.000	0.000
78	E	85	ALA	0	0.017	0.004	30.521	0.001	0.001	0.000	0.000	0.000	0.000
79	E	86	ARG	1	0.838	0.912	24.712	-0.008	-0.008	0.000	0.000	0.000	0.000
80	E	87	LEU	0	0.031	0.018	30.263	0.001	0.001	0.000	0.000	0.000	0.000
81	E	88	GLN	0	-0.004	-0.002	33.028	0.001	0.001	0.000	0.000	0.000	0.000
82	E	89	LYS	1	0.845	0.940	35.195	-0.005	-0.005	0.000	0.000	0.000	0.000
83	E	90	ALA	0	0.082	0.026	34.590	0.000	0.000	0.000	0.000	0.000	0.000
84	E	91	LEU	0	-0.030	-0.004	36.549	0.000	0.000	0.000	0.000	0.000	0.000
85	E	92	GLU	-1	-0.900	-0.938	38.729	0.002	0.002	0.000	0.000	0.000	0.000
86	E	93	GLU	-1	-0.945	-0.959	38.236	0.012	0.012	0.000	0.000	0.000	0.000
87	E	94	GLN	0	0.017	-0.009	37.971	0.000	0.000	0.000	0.000	0.000	0.000
88	E	95	THR	0	-0.018	-0.030	41.761	-0.001	-0.001	0.000	0.000	0.000	0.000
89	E	96	ASN	0	0.080	0.035	44.521	-0.001	-0.001	0.000	0.000	0.000	0.000
90	E	97	PHE	0	-0.076	-0.031	44.096	0.001	0.001	0.000	0.000	0.000	0.000
91	E	98	ILE	0	0.014	-0.006	43.523	0.000	0.000	0.000	0.000	0.000	0.000
92	E	99	ASP	-1	-0.817	-0.857	47.223	0.001	0.001	0.000	0.000	0.000	0.000
93	E	100	LYS	1	0.888	0.906	49.442	-0.003	-0.003	0.000	0.000	0.000	0.000
94	E	101	ALA	0	-0.080	-0.029	49.101	0.000	0.000	0.000	0.000	0.000	0.000
95	E	102	THR	0	-0.002	-0.020	50.646	0.000	0.000	0.000	0.000	0.000	0.000
96	E	103	ALA	0	0.026	0.030	52.963	0.000	0.000	0.000	0.000	0.000	0.000
97	E	104	ARG	1	0.919	0.935	49.096	-0.006	-0.006	0.000	0.000	0.000	0.000
98	E	105	ILE	0	-0.010	0.004	53.550	0.000	0.000	0.000	0.000	0.000	0.000
99	E	106	GLU	-1	-0.928	-0.957	56.266	-0.001	-0.001	0.000	0.000	0.000	0.000
100	E	107	GLU	-1	-0.948	-0.982	58.258	0.004	0.004	0.000	0.000	0.000	0.000
101	E	108	LEU	0	-0.092	-0.052	56.803	0.000	0.000	0.000	0.000	0.000	0.000
102	E	109	LYS	1	0.810	0.905	59.863	0.000	0.000	0.000	0.000	0.000	0.000
103	E	110	VAL	0	0.006	0.014	61.709	0.000	0.000	0.000	0.000	0.000	0.000
104	E	111	GLY	0	-0.013	0.006	64.641	0.000	0.000	0.000	0.000	0.000	0.000
105	E	112	ARG	1	0.814	0.910	61.527	-0.004	-0.004	0.000	0.000	0.000	0.000
106	E	113	GLU	-1	-0.780	-0.899	64.298	0.000	0.000	0.000	0.000	0.000	0.000
107	E	114	GLU	-1	-0.953	-0.964	63.640	0.001	0.001	0.000	0.000	0.000	0.000
108	E	115	THR	0	-0.084	-0.043	66.003	0.000	0.000	0.000	0.000	0.000	0.000
109	E	116	GLU	-1	-0.881	-0.942	69.002	0.000	0.000	0.000	0.000	0.000	0.000
110	E	117	GLU	-1	-0.905	-0.965	71.527	0.002	0.002	0.000	0.000	0.000	0.000
111	E	118	ARG	1	0.977	0.970	64.281	-0.002	-0.002	0.000	0.000	0.000	0.000
112	E	119	SER	0	0.079	0.046	67.041	0.000	0.000	0.000	0.000	0.000	0.000
113	E	120	SER	0	-0.049	-0.033	68.222	0.000	0.000	0.000	0.000	0.000	0.000
114	E	121	LEU	0	0.078	0.042	69.398	0.000	0.000	0.000	0.000	0.000	0.000
115	E	122	LEU	0	-0.050	-0.023	64.151	0.001	0.001	0.000	0.000	0.000	0.000
116	E	123	LYS	1	0.948	0.977	68.188	-0.001	-0.001	0.000	0.000	0.000	0.000
117	E	124	GLU	-1	-0.914	-0.965	69.317	0.003	0.003	0.000	0.000	0.000	0.000
118	E	125	LYS	1	0.966	1.000	65.973	-0.005	-0.005	0.000	0.000	0.000	0.000
119	E	126	LEU	0	-0.002	-0.006	65.267	0.000	0.000	0.000	0.000	0.000	0.000
120	E	127	ALA	0	0.000	-0.008	68.243	0.000	0.000	0.000	0.000	0.000	0.000
121	E	128	LEU	0	0.007	0.008	71.326	0.000	0.000	0.000	0.000	0.000	0.000
122	E	129	GLN	0	-0.050	-0.027	66.775	0.000	0.000	0.000	0.000	0.000	0.000
123	E	130	VAL	0	0.001	0.014	68.366	0.000	0.000	0.000	0.000	0.000	0.000
124	E	131	LYS	1	0.814	0.890	70.453	-0.004	-0.004	0.000	0.000	0.000	0.000
125	E	132	LEU	0	-0.017	-0.021	72.255	0.000	0.000	0.000	0.000	0.000	0.000
126	E	133	GLU	-1	-0.883	-0.943	68.392	0.008	0.008	0.000	0.000	0.000	0.000
127	E	134	GLU	-1	-0.862	-0.899	71.855	0.005	0.005	0.000	0.000	0.000	0.000
128	E	135	GLN	0	0.056	0.026	74.194	0.000	0.000	0.000	0.000	0.000	0.000
129	E	136	ARG	1	0.915	0.979	72.419	-0.008	-0.008	0.000	0.000	0.000	0.000
130	E	137	GLY	0	0.035	0.005	74.205	0.000	0.000	0.000	0.000	0.000	0.000
131	E	138	THR	0	0.017	-0.010	74.773	0.000	0.000	0.000	0.000	0.000	0.000
132	E	139	PHE	0	-0.023	-0.016	77.510	0.000	0.000	0.000	0.000	0.000	0.000
133	E	140	ARG	1	0.815	0.901	73.877	-0.008	-0.008	0.000	0.000	0.000	0.000
134	E	141	ASP	-1	-0.827	-0.908	76.969	0.006	0.006	0.000	0.000	0.000	0.000
135	E	142	LEU	0	0.033	0.022	79.144	0.000	0.000	0.000	0.000	0.000	0.000
136	E	143	LEU	0	-0.027	-0.023	78.871	0.000	0.000	0.000	0.000	0.000	0.000
137	E	144	LYS	1	0.768	0.903	77.569	-0.006	-0.006	0.000	0.000	0.000	0.000
138	E	145	ASN	0	-0.053	-0.022	80.487	0.000	0.000	0.000	0.000	0.000	0.000
139	E	146	ASP	-1	-0.889	-0.942	84.029	0.007	0.007	0.000	0.000	0.000	0.000
140	E	147	PRO	0	0.014	0.006	84.665	0.000	0.000	0.000	0.000	0.000	0.000
141	E	148	ASP	-1	-0.900	-0.972	87.656	0.007	0.007	0.000	0.000	0.000	0.000
142	E	149	VAL	0	0.060	0.029	87.241	0.000	0.000	0.000	0.000	0.000	0.000
143	E	150	ALA	0	0.063	0.038	89.342	0.000	0.000	0.000	0.000	0.000	0.000
144	E	151	GLN	0	0.010	-0.001	90.953	0.000	0.000	0.000	0.000	0.000	0.000
145	E	152	LYS	1	0.883	0.937	93.094	-0.007	-0.007	0.000	0.000	0.000	0.000
146	E	153	LEU	0	0.025	0.020	90.668	0.000	0.000	0.000	0.000	0.000	0.000
147	E	154	ARG	1	0.915	0.944	91.831	-0.006	-0.006	0.000	0.000	0.000	0.000
148	E	155	ASN	0	-0.002	0.008	96.771	0.000	0.000	0.000	0.000	0.000	0.000
149	E	156	TYR	0	0.039	0.029	96.214	0.000	0.000	0.000	0.000	0.000	0.000
150	E	157	THR	0	-0.038	-0.020	97.082	0.000	0.000	0.000	0.000	0.000	0.000
151	E	158	ASP	-1	-0.863	-0.924	99.033	0.004	0.004	0.000	0.000	0.000	0.000
152	E	159	ILE	0	0.018	-0.008	101.892	0.000	0.000	0.000	0.000	0.000	0.000
153	E	160	ALA	0	-0.028	-0.009	100.380	0.000	0.000	0.000	0.000	0.000	0.000
154	E	161	LYS	1	0.785	0.891	102.440	-0.005	-0.005	0.000	0.000	0.000	0.000
155	E	162	GLN	0	-0.121	-0.061	104.126	0.000	0.000	0.000	0.000	0.000	0.000
156	E	163	GLU	-1	-0.913	-0.932	106.274	0.005	0.005	0.000	0.000	0.000	0.000
157	E	164	NME	0	-0.023	-0.004	107.452	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:8:ACE )