FMO DATABASE

FMODB ID: LJ269

Calculation Name: 4Y66-E-Xray372

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: 2023-06-20

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	155
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1057732.247619
FMO2-HF: Nuclear repulsion	995442.76341
FMO2-HF: Total energy	-62289.484209
FMO2-MP2: Total energy	-62472.51858

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:9:ASP)

Summations of interaction energy for fragment #1(E:9:ASP)

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.
-237.37	-240.039	32.441	-15.675	-14.097	0.178

Interaction energy analysis for fragmet #1(E:9:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.802 / q_NPA : -0.905

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	11	LYS	1	0.796	0.869	1.787	-167.007	-171.050	29.973	-14.469	-11.462	0.166
4	E	12	LYS	1	0.817	0.882	2.593	-56.785	-55.657	2.469	-1.179	-2.417	0.012
5	E	13	GLU	-1	-0.834	-0.911	4.996	23.991	24.237	-0.001	-0.027	-0.218	0.000
6	E	14	ARG	1	0.795	0.869	6.987	-30.950	-30.950	0.000	0.000	0.000	0.000
7	E	15	LEU	0	-0.055	-0.021	8.140	-3.780	-3.780	0.000	0.000	0.000	0.000
8	E	16	LEU	0	0.019	0.000	9.237	-3.252	-3.252	0.000	0.000	0.000	0.000
9	E	17	GLU	-1	-0.856	-0.911	10.894	20.441	20.441	0.000	0.000	0.000	0.000
10	E	18	GLU	-1	-0.798	-0.874	12.584	17.858	17.858	0.000	0.000	0.000	0.000
11	E	19	MET	0	-0.062	-0.033	13.635	-1.023	-1.023	0.000	0.000	0.000	0.000
12	E	20	LEU	0	-0.038	-0.015	14.208	-1.467	-1.467	0.000	0.000	0.000	0.000
13	E	21	LYS	1	0.829	0.913	16.636	-19.919	-19.919	0.000	0.000	0.000	0.000
14	E	22	ARG	1	0.821	0.897	17.373	-18.156	-18.156	0.000	0.000	0.000	0.000
15	E	23	GLY	0	0.047	0.045	19.672	0.418	0.418	0.000	0.000	0.000	0.000
16	E	24	GLU	-1	-0.900	-0.935	21.095	13.687	13.687	0.000	0.000	0.000	0.000
17	E	25	ILE	0	-0.027	-0.014	20.442	0.692	0.692	0.000	0.000	0.000	0.000
18	E	26	TYR	0	-0.001	-0.019	17.630	0.146	0.146	0.000	0.000	0.000	0.000
19	E	27	SER	0	0.023	-0.003	19.523	-0.506	-0.506	0.000	0.000	0.000	0.000
20	E	28	ASN	0	-0.003	0.003	18.051	0.465	0.465	0.000	0.000	0.000	0.000
21	E	29	LYS	1	0.946	0.970	18.348	-12.649	-12.649	0.000	0.000	0.000	0.000
22	E	30	THR	0	-0.002	-0.014	19.765	-0.462	-0.462	0.000	0.000	0.000	0.000
23	E	31	ILE	0	0.065	0.040	13.555	-0.195	-0.195	0.000	0.000	0.000	0.000
24	E	32	GLU	-1	-0.777	-0.883	15.758	21.933	21.933	0.000	0.000	0.000	0.000
25	E	33	THR	0	-0.063	-0.020	17.256	0.313	0.313	0.000	0.000	0.000	0.000
26	E	34	LEU	0	0.003	0.001	14.106	-0.068	-0.068	0.000	0.000	0.000	0.000
27	E	35	SER	0	-0.049	-0.036	13.161	1.230	1.230	0.000	0.000	0.000	0.000
28	E	36	LYS	1	0.942	0.960	13.209	-16.936	-16.936	0.000	0.000	0.000	0.000
29	E	37	PRO	0	-0.008	0.013	15.061	0.122	0.122	0.000	0.000	0.000	0.000
30	E	38	THR	0	0.007	0.017	11.130	0.624	0.624	0.000	0.000	0.000	0.000
31	E	39	GLY	0	0.066	0.047	9.957	0.071	0.071	0.000	0.000	0.000	0.000
32	E	40	ILE	0	-0.042	-0.035	6.535	3.232	3.232	0.000	0.000	0.000	0.000
33	E	41	SER	0	0.023	0.005	9.692	-3.920	-3.920	0.000	0.000	0.000	0.000
34	E	42	SER	0	0.060	-0.012	11.324	1.402	1.402	0.000	0.000	0.000	0.000
35	E	43	MET	0	-0.058	-0.007	12.085	-0.779	-0.779	0.000	0.000	0.000	0.000
36	E	44	VAL	0	-0.015	-0.020	7.705	0.183	0.183	0.000	0.000	0.000	0.000
37	E	45	ILE	0	0.002	0.031	9.216	2.849	2.849	0.000	0.000	0.000	0.000
38	E	46	LYS	1	0.933	0.977	10.433	-20.633	-20.633	0.000	0.000	0.000	0.000
39	E	47	ASN	0	-0.001	-0.004	9.055	-2.818	-2.818	0.000	0.000	0.000	0.000
40	E	48	VAL	0	-0.008	0.002	5.052	0.637	0.637	0.000	0.000	0.000	0.000
41	E	49	LEU	0	0.026	0.011	7.026	-0.514	-0.514	0.000	0.000	0.000	0.000
42	E	50	GLN	0	-0.050	-0.029	10.211	-0.750	-0.750	0.000	0.000	0.000	0.000
43	E	51	ALA	0	0.011	0.001	6.445	-1.202	-1.202	0.000	0.000	0.000	0.000
44	E	52	LEU	0	0.024	0.013	7.527	-0.987	-0.987	0.000	0.000	0.000	0.000
45	E	53	VAL	0	-0.036	-0.011	9.308	-2.028	-2.028	0.000	0.000	0.000	0.000
46	E	54	ASN	0	-0.055	-0.029	10.528	-2.730	-2.730	0.000	0.000	0.000	0.000
47	E	55	GLU	-1	-0.828	-0.881	7.384	33.398	33.398	0.000	0.000	0.000	0.000
48	E	56	ASP	-1	-0.819	-0.888	11.338	15.702	15.702	0.000	0.000	0.000	0.000
49	E	57	LEU	0	0.013	0.007	8.667	-1.146	-1.146	0.000	0.000	0.000	0.000
50	E	58	VAL	0	-0.029	-0.020	12.062	-0.102	-0.102	0.000	0.000	0.000	0.000
51	E	59	ASP	-1	-0.869	-0.917	14.330	15.130	15.130	0.000	0.000	0.000	0.000
52	E	60	THR	0	-0.053	-0.061	17.269	0.525	0.525	0.000	0.000	0.000	0.000
53	E	61	ASP	-1	-0.750	-0.870	19.306	11.533	11.533	0.000	0.000	0.000	0.000
54	E	62	LYS	1	0.758	0.842	22.438	-11.114	-11.114	0.000	0.000	0.000	0.000
55	E	63	ILE	0	0.041	0.028	25.012	-0.423	-0.423	0.000	0.000	0.000	0.000
56	E	64	GLY	0	0.023	0.046	28.504	-0.037	-0.037	0.000	0.000	0.000	0.000
57	E	65	ALA	0	-0.024	-0.022	27.579	0.072	0.072	0.000	0.000	0.000	0.000
58	E	66	SER	0	-0.015	-0.001	24.205	0.104	0.104	0.000	0.000	0.000	0.000
59	E	67	THR	0	-0.019	-0.018	19.270	0.017	0.017	0.000	0.000	0.000	0.000
60	E	68	TYR	0	0.010	0.000	20.628	0.334	0.334	0.000	0.000	0.000	0.000
61	E	69	TYR	0	0.025	0.006	15.612	0.565	0.565	0.000	0.000	0.000	0.000
62	E	70	TRP	0	-0.002	0.008	17.977	-0.076	-0.076	0.000	0.000	0.000	0.000
63	E	71	CYS	0	0.012	0.010	14.476	0.199	0.199	0.000	0.000	0.000	0.000
64	E	72	PHE	0	0.054	0.033	17.559	-0.283	-0.283	0.000	0.000	0.000	0.000
65	E	73	ALA	0	0.072	0.031	18.798	0.187	0.187	0.000	0.000	0.000	0.000
66	E	74	SER	0	-0.035	-0.013	19.828	-0.022	-0.022	0.000	0.000	0.000	0.000
67	E	75	LYS	1	0.825	0.911	15.677	-17.122	-17.122	0.000	0.000	0.000	0.000
68	E	76	ARG	1	0.886	0.925	15.567	-16.870	-16.870	0.000	0.000	0.000	0.000
69	E	77	SER	0	0.043	0.007	20.128	-0.336	-0.336	0.000	0.000	0.000	0.000
70	E	78	GLN	0	0.059	0.040	23.541	-0.582	-0.582	0.000	0.000	0.000	0.000
71	E	79	ALA	0	0.013	0.015	21.494	-0.430	-0.430	0.000	0.000	0.000	0.000
72	E	80	ALA	0	0.011	0.006	23.506	-0.390	-0.390	0.000	0.000	0.000	0.000
73	E	81	ARG	1	0.910	0.940	25.196	-11.138	-11.138	0.000	0.000	0.000	0.000
74	E	82	THR	0	-0.030	-0.022	26.351	-0.318	-0.318	0.000	0.000	0.000	0.000
75	E	83	GLU	-1	-0.817	-0.885	26.052	10.651	10.651	0.000	0.000	0.000	0.000
76	E	84	LEU	0	-0.020	-0.007	28.178	-0.317	-0.317	0.000	0.000	0.000	0.000
77	E	85	ALA	0	0.023	0.008	30.949	-0.296	-0.296	0.000	0.000	0.000	0.000
78	E	86	ARG	1	0.827	0.899	25.839	-11.210	-11.210	0.000	0.000	0.000	0.000
79	E	87	LEU	0	0.009	0.005	29.604	-0.288	-0.288	0.000	0.000	0.000	0.000
80	E	88	GLN	0	-0.023	-0.017	33.446	-0.203	-0.203	0.000	0.000	0.000	0.000
81	E	89	LYS	1	0.794	0.880	35.891	-7.886	-7.886	0.000	0.000	0.000	0.000
82	E	90	ALA	0	0.054	0.036	35.450	-0.221	-0.221	0.000	0.000	0.000	0.000
83	E	91	LEU	0	0.001	0.009	37.420	-0.216	-0.216	0.000	0.000	0.000	0.000
84	E	92	GLU	-1	-0.854	-0.897	39.402	7.051	7.051	0.000	0.000	0.000	0.000
85	E	93	GLU	-1	-0.861	-0.916	39.522	7.572	7.572	0.000	0.000	0.000	0.000
86	E	94	GLN	0	-0.008	-0.020	38.706	-0.050	-0.050	0.000	0.000	0.000	0.000
87	E	95	THR	0	-0.033	-0.035	42.428	-0.196	-0.196	0.000	0.000	0.000	0.000
88	E	96	ASN	0	-0.011	-0.010	45.097	-0.297	-0.297	0.000	0.000	0.000	0.000
89	E	97	PHE	0	-0.037	-0.012	44.957	-0.157	-0.157	0.000	0.000	0.000	0.000
90	E	98	ILE	0	0.019	0.002	44.169	-0.136	-0.136	0.000	0.000	0.000	0.000
91	E	99	ASP	-1	-0.779	-0.867	48.015	5.900	5.900	0.000	0.000	0.000	0.000
92	E	100	LYS	1	0.862	0.913	50.373	-6.119	-6.119	0.000	0.000	0.000	0.000
93	E	101	ALA	0	-0.064	-0.008	49.681	-0.110	-0.110	0.000	0.000	0.000	0.000
94	E	102	THR	0	-0.023	-0.026	51.503	-0.087	-0.087	0.000	0.000	0.000	0.000
95	E	103	ALA	0	0.034	0.023	53.773	-0.098	-0.098	0.000	0.000	0.000	0.000
96	E	104	ARG	1	0.934	0.943	50.047	-6.063	-6.063	0.000	0.000	0.000	0.000
97	E	105	ILE	0	-0.035	-0.009	53.977	-0.075	-0.075	0.000	0.000	0.000	0.000
98	E	106	GLU	-1	-0.925	-0.959	56.937	5.141	5.141	0.000	0.000	0.000	0.000
99	E	107	GLU	-1	-0.939	-0.976	58.405	5.224	5.224	0.000	0.000	0.000	0.000
100	E	108	LEU	0	-0.082	-0.041	57.437	-0.090	-0.090	0.000	0.000	0.000	0.000
101	E	109	LYS	1	0.859	0.921	60.755	-4.915	-4.915	0.000	0.000	0.000	0.000
102	E	110	VAL	0	-0.021	-0.005	62.580	-0.089	-0.089	0.000	0.000	0.000	0.000
103	E	111	GLY	0	-0.002	0.010	65.459	-0.083	-0.083	0.000	0.000	0.000	0.000
104	E	112	ARG	1	0.790	0.888	62.600	-5.005	-5.005	0.000	0.000	0.000	0.000
105	E	113	GLU	-1	-0.766	-0.870	64.827	4.758	4.758	0.000	0.000	0.000	0.000
106	E	114	GLU	-1	-0.814	-0.883	64.738	4.766	4.766	0.000	0.000	0.000	0.000
107	E	115	THR	0	-0.060	-0.043	67.019	-0.060	-0.060	0.000	0.000	0.000	0.000
108	E	116	GLU	-1	-0.813	-0.915	70.367	4.396	4.396	0.000	0.000	0.000	0.000
109	E	117	GLU	-1	-0.895	-0.926	72.325	4.168	4.168	0.000	0.000	0.000	0.000
110	E	118	ARG	1	0.877	0.916	64.610	-4.731	-4.731	0.000	0.000	0.000	0.000
111	E	119	SER	0	0.015	-0.004	67.827	0.043	0.043	0.000	0.000	0.000	0.000
112	E	120	SER	0	-0.092	-0.066	69.429	0.002	0.002	0.000	0.000	0.000	0.000
113	E	121	LEU	0	0.066	0.044	71.116	0.005	0.005	0.000	0.000	0.000	0.000
114	E	122	LEU	0	-0.041	-0.038	65.749	0.014	0.014	0.000	0.000	0.000	0.000
115	E	123	LYS	1	0.861	0.948	69.593	-4.353	-4.353	0.000	0.000	0.000	0.000
116	E	124	GLU	-1	-0.915	-0.956	70.746	4.108	4.108	0.000	0.000	0.000	0.000
117	E	125	LYS	1	0.957	0.987	67.227	-4.641	-4.641	0.000	0.000	0.000	0.000
118	E	126	LEU	0	-0.027	-0.016	66.846	0.004	0.004	0.000	0.000	0.000	0.000
119	E	127	ALA	0	0.030	0.016	69.788	0.001	0.001	0.000	0.000	0.000	0.000
120	E	128	LEU	0	0.014	0.012	72.894	-0.033	-0.033	0.000	0.000	0.000	0.000
121	E	129	GLN	0	-0.027	-0.027	67.281	-0.018	-0.018	0.000	0.000	0.000	0.000
122	E	130	VAL	0	0.007	0.007	69.688	0.017	0.017	0.000	0.000	0.000	0.000
123	E	131	LYS	1	0.805	0.880	72.075	-4.013	-4.013	0.000	0.000	0.000	0.000
124	E	132	LEU	0	-0.014	-0.010	74.150	-0.051	-0.051	0.000	0.000	0.000	0.000
125	E	133	GLU	-1	-0.873	-0.942	70.444	4.363	4.363	0.000	0.000	0.000	0.000
126	E	134	GLU	-1	-0.848	-0.894	73.789	4.005	4.005	0.000	0.000	0.000	0.000
127	E	135	GLN	0	0.039	0.037	76.067	-0.060	-0.060	0.000	0.000	0.000	0.000
128	E	136	ARG	1	0.912	0.965	74.278	-4.221	-4.221	0.000	0.000	0.000	0.000
129	E	137	GLY	0	0.024	0.006	76.092	-0.010	-0.010	0.000	0.000	0.000	0.000
130	E	138	THR	0	0.010	-0.010	76.586	-0.039	-0.039	0.000	0.000	0.000	0.000
131	E	139	PHE	0	-0.031	-0.020	79.663	-0.045	-0.045	0.000	0.000	0.000	0.000
132	E	140	ARG	1	0.828	0.904	75.947	-4.093	-4.093	0.000	0.000	0.000	0.000
133	E	141	ASP	-1	-0.815	-0.898	79.063	3.914	3.914	0.000	0.000	0.000	0.000
134	E	142	LEU	0	0.056	0.034	80.970	-0.032	-0.032	0.000	0.000	0.000	0.000
135	E	143	LEU	0	-0.034	-0.016	81.073	-0.029	-0.029	0.000	0.000	0.000	0.000
136	E	144	LYS	1	0.763	0.878	80.202	-3.868	-3.868	0.000	0.000	0.000	0.000
137	E	145	ASN	0	-0.056	-0.018	82.716	0.000	0.000	0.000	0.000	0.000	0.000
138	E	146	ASP	-1	-0.908	-0.951	86.512	3.656	3.656	0.000	0.000	0.000	0.000
139	E	147	PRO	0	0.019	0.014	87.381	-0.030	-0.030	0.000	0.000	0.000	0.000
140	E	148	ASP	-1	-0.835	-0.929	90.197	3.422	3.422	0.000	0.000	0.000	0.000
141	E	149	VAL	0	0.041	0.028	89.796	-0.046	-0.046	0.000	0.000	0.000	0.000
142	E	150	ALA	0	0.066	0.034	91.739	-0.031	-0.031	0.000	0.000	0.000	0.000
143	E	151	GLN	0	0.013	0.006	93.505	-0.028	-0.028	0.000	0.000	0.000	0.000
144	E	152	LYS	1	0.817	0.891	95.591	-3.400	-3.400	0.000	0.000	0.000	0.000
145	E	153	LEU	0	0.027	0.019	93.207	-0.032	-0.032	0.000	0.000	0.000	0.000
146	E	154	ARG	1	0.902	0.945	94.274	-3.378	-3.378	0.000	0.000	0.000	0.000
147	E	155	ASN	0	0.015	0.008	99.236	-0.032	-0.032	0.000	0.000	0.000	0.000
148	E	156	TYR	0	0.032	0.030	98.557	-0.023	-0.023	0.000	0.000	0.000	0.000
149	E	157	THR	0	0.002	-0.015	99.309	-0.011	-0.011	0.000	0.000	0.000	0.000
150	E	158	ASP	-1	-0.874	-0.916	101.295	3.008	3.008	0.000	0.000	0.000	0.000
151	E	159	ILE	0	0.019	-0.002	104.170	-0.031	-0.031	0.000	0.000	0.000	0.000
152	E	160	ALA	0	-0.035	-0.022	102.726	-0.023	-0.023	0.000	0.000	0.000	0.000
153	E	161	LYS	1	0.781	0.885	104.792	-3.010	-3.010	0.000	0.000	0.000	0.000
154	E	162	GLN	0	-0.130	-0.060	106.737	-0.028	-0.028	0.000	0.000	0.000	0.000
155	E	163	GLU	-1	-0.927	-0.941	108.793	2.893	2.893	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:9:ASP)