FMO DATABASE

FMODB ID: Q184Y

Calculation Name: 4Y66-A-Xray323

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4Y66

Chain ID: A

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:

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	129
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-731384.982854
FMO2-HF: Nuclear repulsion	679305.563161
FMO2-HF: Total energy	-52079.419693
FMO2-MP2: Total energy	-52232.131877

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:75:ACE )

Summations of interaction energy for fragment #1(A:75: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.
0.414	1.956	0.049	-0.694	-0.898	-0.001

Interaction energy analysis for fragmet #1(A:75:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.082 / q_NPA : 0.036

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	77	SER	0	0.071	0.042	3.821	0.360	1.533	-0.007	-0.557	-0.610	-0.001
4	A	78	GLN	0	0.108	0.037	4.398	-0.120	-0.038	0.000	-0.013	-0.069	0.000
5	A	79	ALA	0	-0.022	-0.014	3.112	-0.244	-0.012	0.056	-0.117	-0.171	0.000
6	A	80	ALA	0	0.045	0.026	4.877	0.067	0.122	0.000	-0.007	-0.048	0.000
7	A	81	ARG	1	0.885	0.953	7.505	0.279	0.279	0.000	0.000	0.000	0.000
8	A	82	THR	0	0.033	0.010	7.606	0.087	0.087	0.000	0.000	0.000	0.000
9	A	83	GLU	-1	-0.801	-0.859	9.801	-0.126	-0.126	0.000	0.000	0.000	0.000
10	A	84	LEU	0	0.003	-0.002	12.136	0.013	0.013	0.000	0.000	0.000	0.000
11	A	85	ALA	0	-0.022	-0.006	13.179	0.021	0.021	0.000	0.000	0.000	0.000
12	A	86	ARG	1	0.828	0.876	12.525	0.106	0.106	0.000	0.000	0.000	0.000
13	A	87	LEU	0	0.039	-0.005	16.081	0.007	0.007	0.000	0.000	0.000	0.000
14	A	88	GLN	0	0.012	0.033	18.127	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	89	LYS	1	0.963	0.985	16.836	-0.052	-0.052	0.000	0.000	0.000	0.000
16	A	90	ALA	0	-0.023	-0.009	20.386	0.000	0.000	0.000	0.000	0.000	0.000
17	A	91	LEU	0	0.015	0.014	22.232	0.000	0.000	0.000	0.000	0.000	0.000
18	A	92	GLU	-1	-0.891	-0.931	22.827	0.022	0.022	0.000	0.000	0.000	0.000
19	A	93	GLU	-1	-0.921	-0.953	25.091	0.010	0.010	0.000	0.000	0.000	0.000
20	A	94	GLN	0	-0.016	-0.021	26.385	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	95	THR	0	-0.004	-0.015	27.907	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	96	ASN	0	-0.008	-0.024	29.101	0.002	0.002	0.000	0.000	0.000	0.000
23	A	97	PHE	0	-0.078	-0.034	30.884	0.001	0.001	0.000	0.000	0.000	0.000
24	A	98	ILE	0	0.035	0.010	31.993	0.000	0.000	0.000	0.000	0.000	0.000
25	A	99	ASP	-1	-0.935	-0.946	34.148	0.001	0.001	0.000	0.000	0.000	0.000
26	A	100	LYS	1	0.994	0.984	31.307	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	101	ALA	0	-0.069	-0.012	36.830	0.000	0.000	0.000	0.000	0.000	0.000
28	A	102	THR	0	0.019	-0.003	38.074	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	103	ALA	0	0.025	0.027	40.132	0.000	0.000	0.000	0.000	0.000	0.000
30	A	104	ARG	1	0.893	0.928	36.903	0.001	0.001	0.000	0.000	0.000	0.000
31	A	105	ILE	0	-0.021	-0.011	42.061	0.000	0.000	0.000	0.000	0.000	0.000
32	A	106	GLU	-1	-0.948	-0.956	44.436	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	107	GLU	-1	-0.920	-0.970	45.433	0.002	0.002	0.000	0.000	0.000	0.000
34	A	108	LEU	0	-0.072	-0.047	46.022	0.000	0.000	0.000	0.000	0.000	0.000
35	A	109	LYS	1	0.736	0.842	48.428	0.006	0.006	0.000	0.000	0.000	0.000
36	A	110	VAL	0	0.022	0.030	50.441	0.000	0.000	0.000	0.000	0.000	0.000
37	A	111	GLY	0	-0.031	-0.011	52.996	0.000	0.000	0.000	0.000	0.000	0.000
38	A	112	ARG	1	0.855	0.929	51.740	0.003	0.003	0.000	0.000	0.000	0.000
39	A	113	GLU	-1	-0.748	-0.859	53.469	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	114	GLU	-1	-0.880	-0.922	53.210	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	115	THR	0	-0.029	-0.027	56.221	0.000	0.000	0.000	0.000	0.000	0.000
42	A	116	GLU	-1	-0.832	-0.913	59.844	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	117	GLU	-1	-0.882	-0.937	62.830	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	118	ARG	1	0.953	0.950	54.627	0.006	0.006	0.000	0.000	0.000	0.000
45	A	119	SER	0	-0.066	-0.040	59.867	0.000	0.000	0.000	0.000	0.000	0.000
46	A	120	SER	0	-0.068	-0.039	60.962	0.000	0.000	0.000	0.000	0.000	0.000
47	A	121	LEU	0	0.066	0.058	62.186	0.000	0.000	0.000	0.000	0.000	0.000
48	A	122	LEU	0	-0.011	-0.027	56.863	0.000	0.000	0.000	0.000	0.000	0.000
49	A	123	LYS	1	0.920	0.966	61.392	0.008	0.008	0.000	0.000	0.000	0.000
50	A	124	GLU	-1	-0.836	-0.924	63.418	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	125	LYS	1	0.830	0.924	62.359	0.005	0.005	0.000	0.000	0.000	0.000
52	A	126	LEU	0	0.018	0.017	60.957	0.000	0.000	0.000	0.000	0.000	0.000
53	A	127	ALA	0	0.012	0.008	63.883	0.000	0.000	0.000	0.000	0.000	0.000
54	A	128	LEU	0	-0.012	-0.012	67.366	0.000	0.000	0.000	0.000	0.000	0.000
55	A	129	GLN	0	-0.044	-0.025	61.929	0.000	0.000	0.000	0.000	0.000	0.000
56	A	130	VAL	0	0.013	0.013	65.405	0.000	0.000	0.000	0.000	0.000	0.000
57	A	131	LYS	1	0.852	0.916	67.787	0.005	0.005	0.000	0.000	0.000	0.000
58	A	132	LEU	0	-0.001	-0.005	69.009	0.000	0.000	0.000	0.000	0.000	0.000
59	A	133	GLU	-1	-0.874	-0.950	67.357	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	134	GLU	-1	-0.824	-0.886	70.420	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	135	GLN	0	0.005	0.009	73.032	0.000	0.000	0.000	0.000	0.000	0.000
62	A	136	ARG	1	0.872	0.949	69.053	0.004	0.004	0.000	0.000	0.000	0.000
63	A	137	GLY	0	0.000	-0.007	74.121	0.000	0.000	0.000	0.000	0.000	0.000
64	A	138	THR	0	0.009	-0.017	75.235	0.000	0.000	0.000	0.000	0.000	0.000
65	A	139	PHE	0	-0.031	-0.021	78.120	0.000	0.000	0.000	0.000	0.000	0.000
66	A	140	ARG	1	0.887	0.938	73.072	0.004	0.004	0.000	0.000	0.000	0.000
67	A	141	ASP	-1	-0.868	-0.913	77.955	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	142	LEU	0	0.001	-0.017	80.624	0.000	0.000	0.000	0.000	0.000	0.000
69	A	143	LEU	0	-0.033	-0.009	81.160	0.000	0.000	0.000	0.000	0.000	0.000
70	A	144	LYS	1	0.834	0.930	80.049	0.004	0.004	0.000	0.000	0.000	0.000
71	A	145	ASN	0	-0.042	-0.017	84.433	0.000	0.000	0.000	0.000	0.000	0.000
72	A	146	ASP	-1	-0.805	-0.898	88.119	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	147	PRO	0	0.003	-0.015	90.051	0.000	0.000	0.000	0.000	0.000	0.000
74	A	148	ASP	-1	-0.909	-0.944	93.212	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	149	VAL	0	-0.003	-0.006	92.926	0.000	0.000	0.000	0.000	0.000	0.000
76	A	150	ALA	0	-0.036	-0.017	94.148	0.000	0.000	0.000	0.000	0.000	0.000
77	A	151	GLN	0	-0.016	-0.020	96.073	0.000	0.000	0.000	0.000	0.000	0.000
78	A	152	LYS	1	0.976	0.994	98.703	0.002	0.002	0.000	0.000	0.000	0.000
79	A	153	LEU	0	-0.013	-0.023	96.713	0.000	0.000	0.000	0.000	0.000	0.000
80	A	154	ARG	1	0.916	0.962	95.598	0.002	0.002	0.000	0.000	0.000	0.000
81	A	155	ASN	0	0.067	0.050	101.901	0.000	0.000	0.000	0.000	0.000	0.000
82	A	156	TYR	0	-0.011	-0.017	103.692	0.000	0.000	0.000	0.000	0.000	0.000
83	A	157	THR	0	-0.060	-0.015	102.658	0.000	0.000	0.000	0.000	0.000	0.000
84	A	158	ASP	-1	-0.835	-0.919	105.721	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	159	ILE	0	-0.038	-0.017	108.141	0.000	0.000	0.000	0.000	0.000	0.000
86	A	160	ALA	0	-0.004	-0.006	108.274	0.000	0.000	0.000	0.000	0.000	0.000
87	A	161	LYS	1	0.904	0.945	106.941	0.003	0.003	0.000	0.000	0.000	0.000
88	A	162	GLN	0	-0.017	0.007	110.901	0.000	0.000	0.000	0.000	0.000	0.000
89	A	163	GLU	-1	-0.912	-0.966	113.395	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	164	ALA	0	-0.063	-0.033	112.428	0.000	0.000	0.000	0.000	0.000	0.000
91	A	165	ASN	0	0.028	0.015	113.224	0.000	0.000	0.000	0.000	0.000	0.000
92	A	166	LEU	0	0.012	0.028	116.359	0.000	0.000	0.000	0.000	0.000	0.000
93	A	167	TRP	0	-0.004	-0.024	117.028	0.000	0.000	0.000	0.000	0.000	0.000
94	A	168	THR	0	0.011	0.013	116.610	0.000	0.000	0.000	0.000	0.000	0.000
95	A	169	ASP	-1	-0.903	-0.941	119.269	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	170	ASN	0	-0.047	-0.035	122.225	0.000	0.000	0.000	0.000	0.000	0.000
97	A	171	ILE	0	-0.009	0.001	119.565	0.000	0.000	0.000	0.000	0.000	0.000
98	A	172	PHE	0	0.014	-0.005	120.209	0.000	0.000	0.000	0.000	0.000	0.000
99	A	173	CYS	0	-0.044	-0.012	124.834	0.000	0.000	0.000	0.000	0.000	0.000
100	A	174	LEU	0	0.013	-0.009	125.643	0.000	0.000	0.000	0.000	0.000	0.000
101	A	175	GLN	0	0.028	0.019	124.672	0.000	0.000	0.000	0.000	0.000	0.000
102	A	176	LYS	1	0.963	0.987	128.273	0.002	0.002	0.000	0.000	0.000	0.000
103	A	177	TYR	0	0.017	0.009	131.065	0.000	0.000	0.000	0.000	0.000	0.000
104	A	178	MET	0	0.027	-0.001	127.394	0.000	0.000	0.000	0.000	0.000	0.000
105	A	179	LEU	0	-0.022	0.015	129.164	0.000	0.000	0.000	0.000	0.000	0.000
106	A	180	THR	0	-0.034	-0.026	133.229	0.000	0.000	0.000	0.000	0.000	0.000
107	A	181	LYS	1	0.831	0.917	136.055	0.002	0.002	0.000	0.000	0.000	0.000
108	A	182	LEU	0	-0.008	-0.005	134.547	0.000	0.000	0.000	0.000	0.000	0.000
109	A	183	GLN	0	-0.063	-0.017	136.892	0.000	0.000	0.000	0.000	0.000	0.000
110	A	184	MET	0	-0.002	0.006	131.132	0.000	0.000	0.000	0.000	0.000	0.000
111	A	185	ASP	-1	-0.821	-0.909	130.954	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	186	LYS	1	0.962	0.980	126.913	0.003	0.003	0.000	0.000	0.000	0.000
113	A	187	LYS	1	0.938	0.971	122.615	0.003	0.003	0.000	0.000	0.000	0.000
114	A	188	THR	0	0.012	-0.020	126.089	0.000	0.000	0.000	0.000	0.000	0.000
115	A	189	VAL	0	0.007	0.008	126.699	0.000	0.000	0.000	0.000	0.000	0.000
116	A	190	SER	0	-0.002	0.003	122.480	0.000	0.000	0.000	0.000	0.000	0.000
117	A	191	THR	0	-0.071	-0.047	121.582	0.000	0.000	0.000	0.000	0.000	0.000
118	A	192	ALA	0	-0.002	0.012	121.762	0.000	0.000	0.000	0.000	0.000	0.000
119	A	193	LEU	0	-0.047	-0.024	122.644	0.000	0.000	0.000	0.000	0.000	0.000
120	A	194	GLY	0	0.024	0.021	118.756	0.000	0.000	0.000	0.000	0.000	0.000
121	A	195	ILE	0	-0.074	-0.025	117.806	0.000	0.000	0.000	0.000	0.000	0.000
122	A	196	THR	0	-0.010	-0.010	114.630	0.000	0.000	0.000	0.000	0.000	0.000
123	A	197	GLY	0	-0.033	-0.017	115.717	0.000	0.000	0.000	0.000	0.000	0.000
124	A	198	GLU	-1	-0.913	-0.971	111.813	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	199	PHE	0	-0.091	-0.031	113.466	0.000	0.000	0.000	0.000	0.000	0.000
126	A	200	ASP	-1	-0.855	-0.933	113.451	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	201	TYR	0	-0.053	-0.034	114.485	0.000	0.000	0.000	0.000	0.000	0.000
128	A	202	LEU	0	-0.104	-0.058	109.293	0.000	0.000	0.000	0.000	0.000	0.000
129	A	203	GLU	-2	-1.807	-1.893	108.624	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:75:ACE )