FMO DATABASE

FMODB ID: R51K8

Calculation Name: 4Y66-B-Xray323

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4Y66

Chain ID: B

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	154
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-945101.803805
FMO2-HF: Nuclear repulsion	884324.691898
FMO2-HF: Total energy	-60777.111907
FMO2-MP2: Total energy	-60950.483813

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(B:78:ACE )

Summations of interaction energy for fragment #1(B:78: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.
0.562	1.934	-0.001	-0.561	-0.809	-0.001

Interaction energy analysis for fragmet #1(B:78:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.011

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	B	80	GLN	0	-0.009	-0.013	3.589	0.695	1.911	-0.002	-0.531	-0.682	-0.001
4	B	81	LEU	0	0.034	0.014	4.114	-0.009	0.147	0.001	-0.030	-0.127	0.000
5	B	82	MET	0	-0.022	-0.003	6.195	0.185	0.185	0.000	0.000	0.000	0.000
6	B	83	GLU	-1	-0.846	-0.899	8.459	-0.328	-0.328	0.000	0.000	0.000	0.000
7	B	84	VAL	0	0.034	0.008	9.406	0.035	0.035	0.000	0.000	0.000	0.000
8	B	85	ASN	0	-0.072	-0.067	7.656	0.023	0.023	0.000	0.000	0.000	0.000
9	B	86	ALA	0	0.028	0.035	10.563	0.050	0.050	0.000	0.000	0.000	0.000
10	B	87	GLN	0	0.084	0.054	13.258	-0.014	-0.014	0.000	0.000	0.000	0.000
11	B	88	ILE	0	-0.045	-0.019	13.122	0.008	0.008	0.000	0.000	0.000	0.000
12	B	89	ASN	0	-0.009	-0.030	14.683	-0.002	-0.002	0.000	0.000	0.000	0.000
13	B	90	ASP	-1	-0.816	-0.896	17.014	0.024	0.024	0.000	0.000	0.000	0.000
14	B	91	LEU	0	-0.026	-0.025	18.323	-0.001	-0.001	0.000	0.000	0.000	0.000
15	B	92	LYS	1	0.829	0.924	16.238	-0.105	-0.105	0.000	0.000	0.000	0.000
16	B	93	ALA	0	0.019	0.015	20.968	0.003	0.003	0.000	0.000	0.000	0.000
17	B	94	GLN	0	-0.027	-0.017	23.182	-0.003	-0.003	0.000	0.000	0.000	0.000
18	B	95	VAL	0	0.040	0.002	24.228	-0.002	-0.002	0.000	0.000	0.000	0.000
19	B	96	GLU	-1	-0.850	-0.889	25.418	0.040	0.040	0.000	0.000	0.000	0.000
20	B	97	LYS	1	0.923	0.986	27.243	-0.016	-0.016	0.000	0.000	0.000	0.000
21	B	98	LEU	0	0.002	-0.009	29.133	-0.002	-0.002	0.000	0.000	0.000	0.000
22	B	99	THR	0	-0.017	-0.004	28.696	-0.001	-0.001	0.000	0.000	0.000	0.000
23	B	100	GLN	0	-0.037	-0.045	29.779	-0.002	-0.002	0.000	0.000	0.000	0.000
24	B	101	GLN	0	0.000	-0.008	33.205	-0.001	-0.001	0.000	0.000	0.000	0.000
25	B	102	GLY	0	-0.015	0.014	34.358	-0.002	-0.002	0.000	0.000	0.000	0.000
26	B	103	GLU	-1	-0.886	-0.958	35.741	0.014	0.014	0.000	0.000	0.000	0.000
27	B	104	THR	0	-0.072	-0.054	37.581	-0.001	-0.001	0.000	0.000	0.000	0.000
28	B	105	LEU	0	0.017	0.005	38.527	-0.001	-0.001	0.000	0.000	0.000	0.000
29	B	106	ARG	1	0.902	0.964	39.102	-0.006	-0.006	0.000	0.000	0.000	0.000
30	B	107	ILE	0	-0.005	0.009	41.034	-0.001	-0.001	0.000	0.000	0.000	0.000
31	B	108	THR	0	-0.052	-0.031	43.988	-0.001	-0.001	0.000	0.000	0.000	0.000
32	B	109	GLN	0	0.000	-0.012	44.621	-0.001	-0.001	0.000	0.000	0.000	0.000
33	B	110	ARG	1	0.975	0.994	44.408	-0.013	-0.013	0.000	0.000	0.000	0.000
34	B	111	ASN	0	-0.051	-0.044	47.985	0.000	0.000	0.000	0.000	0.000	0.000
35	B	112	LEU	0	-0.038	-0.011	49.662	0.000	0.000	0.000	0.000	0.000	0.000
36	B	113	GLU	-1	-0.887	-0.932	48.312	0.003	0.003	0.000	0.000	0.000	0.000
37	B	114	ALA	0	-0.066	-0.024	52.177	0.000	0.000	0.000	0.000	0.000	0.000
38	B	115	ALA	0	-0.024	-0.006	54.136	0.000	0.000	0.000	0.000	0.000	0.000
39	B	116	PRO	0	0.008	0.023	56.564	-0.001	-0.001	0.000	0.000	0.000	0.000
40	B	117	ILE	0	-0.011	0.000	58.294	0.000	0.000	0.000	0.000	0.000	0.000
41	B	118	THR	0	0.029	-0.015	60.085	0.000	0.000	0.000	0.000	0.000	0.000
42	B	119	GLU	-1	-0.914	-0.962	62.483	0.001	0.001	0.000	0.000	0.000	0.000
43	B	120	VAL	0	0.007	-0.006	63.269	0.000	0.000	0.000	0.000	0.000	0.000
44	B	121	LEU	0	0.033	0.033	62.106	0.000	0.000	0.000	0.000	0.000	0.000
45	B	122	LYS	1	0.906	0.949	65.140	-0.002	-0.002	0.000	0.000	0.000	0.000
46	B	123	GLN	0	-0.004	-0.005	68.035	0.000	0.000	0.000	0.000	0.000	0.000
47	B	124	GLU	-1	-0.872	-0.954	65.352	0.004	0.004	0.000	0.000	0.000	0.000
48	B	125	VAL	0	-0.017	0.004	68.156	0.000	0.000	0.000	0.000	0.000	0.000
49	B	126	ASP	-1	-0.890	-0.957	70.707	0.003	0.003	0.000	0.000	0.000	0.000
50	B	127	GLU	-1	-0.922	-0.947	72.476	0.002	0.002	0.000	0.000	0.000	0.000
51	B	128	LEU	0	-0.002	-0.006	69.661	0.000	0.000	0.000	0.000	0.000	0.000
52	B	129	ARG	1	0.826	0.909	73.615	-0.003	-0.003	0.000	0.000	0.000	0.000
53	B	130	GLN	0	0.039	0.018	76.292	0.000	0.000	0.000	0.000	0.000	0.000
54	B	131	GLN	0	0.015	0.018	74.349	0.000	0.000	0.000	0.000	0.000	0.000
55	B	132	VAL	0	-0.067	-0.038	75.807	0.000	0.000	0.000	0.000	0.000	0.000
56	B	133	SER	0	0.032	0.023	78.714	0.000	0.000	0.000	0.000	0.000	0.000
57	B	134	ALA	0	0.020	0.009	81.334	0.000	0.000	0.000	0.000	0.000	0.000
58	B	135	ASN	0	-0.073	-0.050	79.200	0.000	0.000	0.000	0.000	0.000	0.000
59	B	136	ASP	-1	-0.875	-0.922	82.041	0.004	0.004	0.000	0.000	0.000	0.000
60	B	137	GLU	-1	-0.899	-0.954	84.649	0.003	0.003	0.000	0.000	0.000	0.000
61	B	138	LYS	1	0.902	0.946	82.770	-0.004	-0.004	0.000	0.000	0.000	0.000
62	B	139	LEU	0	-0.018	-0.017	84.586	0.000	0.000	0.000	0.000	0.000	0.000
63	B	140	ARG	1	0.895	0.956	87.991	-0.003	-0.003	0.000	0.000	0.000	0.000
64	B	141	LEU	0	0.007	0.007	90.608	0.000	0.000	0.000	0.000	0.000	0.000
65	B	142	VAL	0	-0.004	-0.004	90.119	0.000	0.000	0.000	0.000	0.000	0.000
66	B	143	ARG	1	0.925	0.957	87.394	-0.005	-0.005	0.000	0.000	0.000	0.000
67	B	144	GLU	-1	-0.913	-0.948	93.386	0.003	0.003	0.000	0.000	0.000	0.000
68	B	145	SER	0	-0.033	-0.021	95.807	0.000	0.000	0.000	0.000	0.000	0.000
69	B	146	ASN	0	-0.080	-0.041	97.066	0.000	0.000	0.000	0.000	0.000	0.000
70	B	147	ALA	0	-0.010	0.009	94.703	0.000	0.000	0.000	0.000	0.000	0.000
71	B	148	ILE	0	-0.041	-0.013	89.750	0.000	0.000	0.000	0.000	0.000	0.000
72	B	149	VAL	0	0.014	0.001	93.645	0.000	0.000	0.000	0.000	0.000	0.000
73	B	150	SER	0	-0.016	0.004	91.324	0.000	0.000	0.000	0.000	0.000	0.000
74	B	151	ASP	-1	-0.807	-0.921	88.285	0.006	0.006	0.000	0.000	0.000	0.000
75	B	152	ALA	0	-0.015	-0.014	91.687	0.000	0.000	0.000	0.000	0.000	0.000
76	B	153	ASP	-1	-0.883	-0.942	93.606	0.005	0.005	0.000	0.000	0.000	0.000
77	B	154	MET	0	-0.024	-0.011	94.492	0.000	0.000	0.000	0.000	0.000	0.000
78	B	155	LEU	0	0.017	0.016	93.065	0.000	0.000	0.000	0.000	0.000	0.000
79	B	156	THR	0	-0.029	-0.030	96.884	0.000	0.000	0.000	0.000	0.000	0.000
80	B	157	LEU	0	-0.010	-0.009	99.605	0.000	0.000	0.000	0.000	0.000	0.000
81	B	158	GLN	0	0.012	0.013	97.554	0.000	0.000	0.000	0.000	0.000	0.000
82	B	159	LYS	1	0.935	0.959	100.726	-0.005	-0.005	0.000	0.000	0.000	0.000
83	B	160	ASN	0	0.000	-0.004	102.453	0.000	0.000	0.000	0.000	0.000	0.000
84	B	161	TYR	0	-0.028	-0.002	104.826	0.000	0.000	0.000	0.000	0.000	0.000
85	B	162	LYS	1	0.912	0.972	104.706	-0.005	-0.005	0.000	0.000	0.000	0.000
86	B	163	ASP	-1	-0.868	-0.952	106.247	0.005	0.005	0.000	0.000	0.000	0.000
87	B	164	ALA	0	-0.003	0.011	108.445	0.000	0.000	0.000	0.000	0.000	0.000
88	B	165	MET	0	0.004	-0.008	109.407	0.000	0.000	0.000	0.000	0.000	0.000
89	B	166	THR	0	-0.030	-0.017	109.483	0.000	0.000	0.000	0.000	0.000	0.000
90	B	167	ALA	0	-0.014	-0.008	111.903	0.000	0.000	0.000	0.000	0.000	0.000
91	B	168	TRP	0	0.007	0.001	114.270	0.000	0.000	0.000	0.000	0.000	0.000
92	B	169	ALA	0	0.005	-0.011	114.673	0.000	0.000	0.000	0.000	0.000	0.000
93	B	170	THR	0	-0.037	-0.009	114.698	0.000	0.000	0.000	0.000	0.000	0.000
94	B	171	ARG	1	0.947	0.961	115.787	-0.004	-0.004	0.000	0.000	0.000	0.000
95	B	172	ARG	1	1.020	1.016	119.854	-0.004	-0.004	0.000	0.000	0.000	0.000
96	B	173	ALA	0	-0.008	0.009	119.987	0.000	0.000	0.000	0.000	0.000	0.000
97	B	174	LYS	1	0.962	0.972	117.747	-0.004	-0.004	0.000	0.000	0.000	0.000
98	B	175	CYS	0	0.011	0.024	122.860	0.000	0.000	0.000	0.000	0.000	0.000
99	B	176	ARG	1	0.800	0.851	125.159	-0.004	-0.004	0.000	0.000	0.000	0.000
100	B	177	GLU	-1	-0.910	-0.950	124.528	0.004	0.004	0.000	0.000	0.000	0.000
101	B	178	VAL	0	0.009	0.006	127.108	0.000	0.000	0.000	0.000	0.000	0.000
102	B	179	ILE	0	-0.024	-0.019	129.269	0.000	0.000	0.000	0.000	0.000	0.000
103	B	180	ASP	-1	-0.791	-0.865	129.307	0.004	0.004	0.000	0.000	0.000	0.000
104	B	181	THR	0	-0.015	0.000	131.025	0.000	0.000	0.000	0.000	0.000	0.000
105	B	182	LEU	0	-0.003	-0.017	133.135	0.000	0.000	0.000	0.000	0.000	0.000
106	B	183	SER	0	-0.055	-0.022	134.244	0.000	0.000	0.000	0.000	0.000	0.000
107	B	184	GLU	-1	-0.933	-0.967	135.186	0.003	0.003	0.000	0.000	0.000	0.000
108	B	185	GLY	0	-0.034	0.005	137.922	0.000	0.000	0.000	0.000	0.000	0.000
109	B	186	MET	0	-0.064	-0.033	138.873	0.000	0.000	0.000	0.000	0.000	0.000
110	B	187	GLY	0	-0.017	0.009	141.143	0.000	0.000	0.000	0.000	0.000	0.000
111	B	188	VAL	0	-0.037	-0.026	139.470	0.000	0.000	0.000	0.000	0.000	0.000
112	B	189	LYS	1	0.943	0.971	137.500	-0.003	-0.003	0.000	0.000	0.000	0.000
113	B	190	PRO	0	0.102	0.035	132.843	0.000	0.000	0.000	0.000	0.000	0.000
114	B	191	SER	0	-0.051	-0.025	134.269	0.000	0.000	0.000	0.000	0.000	0.000
115	B	192	ALA	0	0.073	0.018	135.253	0.000	0.000	0.000	0.000	0.000	0.000
116	B	193	PHE	0	0.019	0.020	133.642	0.000	0.000	0.000	0.000	0.000	0.000
117	B	194	MET	0	-0.014	-0.022	130.245	0.000	0.000	0.000	0.000	0.000	0.000
118	B	195	ASP	-1	-0.931	-0.950	134.373	0.003	0.003	0.000	0.000	0.000	0.000
119	B	196	GLN	0	-0.059	-0.030	136.943	0.000	0.000	0.000	0.000	0.000	0.000
120	B	197	LEU	0	-0.059	-0.036	134.361	0.000	0.000	0.000	0.000	0.000	0.000
121	B	198	GLY	0	0.002	0.028	134.648	0.000	0.000	0.000	0.000	0.000	0.000
122	B	199	LEU	0	-0.094	-0.054	129.967	0.000	0.000	0.000	0.000	0.000	0.000
123	B	200	GLU	-1	-0.917	-0.951	126.680	0.003	0.003	0.000	0.000	0.000	0.000
124	B	201	GLU	-1	-0.946	-0.967	127.797	0.003	0.003	0.000	0.000	0.000	0.000
125	B	202	GLY	0	-0.051	-0.026	124.385	0.000	0.000	0.000	0.000	0.000	0.000
126	B	203	LEU	0	-0.006	-0.004	118.563	0.000	0.000	0.000	0.000	0.000	0.000
127	B	204	PRO	0	0.015	-0.002	121.009	0.000	0.000	0.000	0.000	0.000	0.000
128	B	205	MET	0	0.019	-0.011	119.171	0.000	0.000	0.000	0.000	0.000	0.000
129	B	206	THR	0	0.000	0.002	117.995	0.000	0.000	0.000	0.000	0.000	0.000
130	B	207	THR	0	0.107	0.056	116.797	0.000	0.000	0.000	0.000	0.000	0.000
131	B	208	TYR	0	0.055	0.034	112.753	0.000	0.000	0.000	0.000	0.000	0.000
132	B	209	THR	0	-0.051	-0.042	113.305	0.000	0.000	0.000	0.000	0.000	0.000
133	B	210	GLU	-1	-0.916	-0.955	112.246	0.004	0.004	0.000	0.000	0.000	0.000
134	B	211	MET	0	0.028	0.011	110.987	0.000	0.000	0.000	0.000	0.000	0.000
135	B	212	LYS	1	0.896	0.952	108.350	-0.005	-0.005	0.000	0.000	0.000	0.000
136	B	213	LYS	1	0.874	0.946	107.515	-0.004	-0.004	0.000	0.000	0.000	0.000
137	B	214	ALA	0	-0.050	-0.021	106.751	0.000	0.000	0.000	0.000	0.000	0.000
138	B	215	LEU	0	0.035	0.024	102.474	0.000	0.000	0.000	0.000	0.000	0.000
139	B	216	PRO	0	0.046	0.027	102.618	0.000	0.000	0.000	0.000	0.000	0.000
140	B	217	PRO	0	-0.072	-0.031	103.392	0.000	0.000	0.000	0.000	0.000	0.000
141	B	218	VAL	0	0.044	0.021	98.660	0.000	0.000	0.000	0.000	0.000	0.000
142	B	219	ASN	0	-0.040	-0.033	100.538	0.000	0.000	0.000	0.000	0.000	0.000
143	B	220	VAL	0	0.068	0.050	97.083	0.000	0.000	0.000	0.000	0.000	0.000
144	B	221	SER	0	0.002	0.022	95.552	0.000	0.000	0.000	0.000	0.000	0.000
145	B	222	LYS	1	0.998	0.970	96.582	-0.005	-0.005	0.000	0.000	0.000	0.000
146	B	223	ALA	0	-0.018	-0.021	93.289	0.000	0.000	0.000	0.000	0.000	0.000
147	B	224	ASP	-1	-0.897	-0.946	92.050	0.007	0.007	0.000	0.000	0.000	0.000
148	B	225	ILE	0	0.058	0.032	91.931	0.000	0.000	0.000	0.000	0.000	0.000
149	B	226	LYS	1	0.907	0.946	91.275	-0.006	-0.006	0.000	0.000	0.000	0.000
150	B	227	ALA	0	-0.019	-0.007	88.080	0.000	0.000	0.000	0.000	0.000	0.000
151	B	228	ALA	0	0.071	0.035	87.822	0.000	0.000	0.000	0.000	0.000	0.000
152	B	229	LEU	0	-0.058	-0.018	88.817	0.000	0.000	0.000	0.000	0.000	0.000
153	B	230	LYS	1	0.818	0.894	85.690	-0.006	-0.006	0.000	0.000	0.000	0.000
154	B	231	NME	0	0.055	0.061	83.610	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:78:ACE )