FMO DATABASE

FMODB ID: K36Z3

Calculation Name: 4Y66-B-Xray372

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: 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	152
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-941606.865971
FMO2-HF: Nuclear repulsion	880998.664019
FMO2-HF: Total energy	-60608.201951
FMO2-MP2: Total energy	-60780.765526

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:79:ALA)

Summations of interaction energy for fragment #1(B:79:ALA)

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.
-2.956	-0.212	1.421	-1.28	-2.884	0.002

Interaction energy analysis for fragmet #1(B:79:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.023

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	81	LEU	0	-0.001	0.002	2.188	-2.887	-0.348	1.422	-1.257	-2.704	0.002
4	B	82	MET	0	0.031	0.013	4.629	0.014	0.219	-0.001	-0.023	-0.180	0.000
5	B	83	GLU	-1	-0.842	-0.892	7.514	-0.434	-0.434	0.000	0.000	0.000	0.000
6	B	84	VAL	0	0.025	0.006	7.890	0.064	0.064	0.000	0.000	0.000	0.000
7	B	85	ASN	0	-0.074	-0.057	6.775	0.181	0.181	0.000	0.000	0.000	0.000
8	B	86	ALA	0	0.025	0.031	10.018	0.062	0.062	0.000	0.000	0.000	0.000
9	B	87	GLN	0	0.070	0.049	12.786	-0.030	-0.030	0.000	0.000	0.000	0.000
10	B	88	ILE	0	-0.010	-0.012	12.554	0.019	0.019	0.000	0.000	0.000	0.000
11	B	89	ASN	0	-0.026	-0.015	13.982	-0.003	-0.003	0.000	0.000	0.000	0.000
12	B	90	ASP	-1	-0.847	-0.917	16.557	-0.018	-0.018	0.000	0.000	0.000	0.000
13	B	91	LEU	0	-0.033	-0.021	16.897	0.005	0.005	0.000	0.000	0.000	0.000
14	B	92	LYS	1	0.851	0.912	16.644	0.047	0.047	0.000	0.000	0.000	0.000
15	B	93	ALA	0	0.043	0.024	20.780	0.006	0.006	0.000	0.000	0.000	0.000
16	B	94	GLN	0	0.002	-0.001	22.788	0.006	0.006	0.000	0.000	0.000	0.000
17	B	95	VAL	0	0.020	-0.003	23.080	0.003	0.003	0.000	0.000	0.000	0.000
18	B	96	GLU	-1	-0.844	-0.888	24.799	-0.018	-0.018	0.000	0.000	0.000	0.000
19	B	97	LYS	1	0.892	0.953	26.643	0.030	0.030	0.000	0.000	0.000	0.000
20	B	98	LEU	0	-0.042	-0.022	27.312	0.002	0.002	0.000	0.000	0.000	0.000
21	B	99	THR	0	-0.044	-0.023	28.573	0.001	0.001	0.000	0.000	0.000	0.000
22	B	100	GLN	0	-0.050	-0.043	29.685	0.004	0.004	0.000	0.000	0.000	0.000
23	B	101	GLN	0	0.020	0.000	32.253	0.000	0.000	0.000	0.000	0.000	0.000
24	B	102	GLY	0	0.040	0.032	33.767	0.001	0.001	0.000	0.000	0.000	0.000
25	B	103	GLU	-1	-0.760	-0.887	35.342	-0.022	-0.022	0.000	0.000	0.000	0.000
26	B	104	THR	0	-0.069	-0.039	37.549	0.002	0.002	0.000	0.000	0.000	0.000
27	B	105	LEU	0	0.009	0.002	37.369	0.001	0.001	0.000	0.000	0.000	0.000
28	B	106	ARG	1	0.861	0.943	38.256	0.030	0.030	0.000	0.000	0.000	0.000
29	B	107	ILE	0	-0.020	-0.007	40.990	0.001	0.001	0.000	0.000	0.000	0.000
30	B	108	THR	0	-0.032	-0.029	43.148	0.000	0.000	0.000	0.000	0.000	0.000
31	B	109	GLN	0	-0.042	-0.017	42.941	-0.001	-0.001	0.000	0.000	0.000	0.000
32	B	110	ARG	1	0.880	0.929	42.134	0.019	0.019	0.000	0.000	0.000	0.000
33	B	111	ASN	0	-0.029	-0.023	47.241	0.001	0.001	0.000	0.000	0.000	0.000
34	B	112	LEU	0	-0.034	-0.006	49.034	0.001	0.001	0.000	0.000	0.000	0.000
35	B	113	GLU	-1	-0.879	-0.942	47.154	-0.024	-0.024	0.000	0.000	0.000	0.000
36	B	114	ALA	0	-0.049	-0.009	51.201	0.000	0.000	0.000	0.000	0.000	0.000
37	B	115	ALA	0	-0.015	-0.004	53.583	0.001	0.001	0.000	0.000	0.000	0.000
38	B	116	PRO	0	0.006	0.021	56.184	-0.001	-0.001	0.000	0.000	0.000	0.000
39	B	117	ILE	0	0.006	-0.002	56.863	0.000	0.000	0.000	0.000	0.000	0.000
40	B	118	THR	0	0.022	-0.011	59.136	0.000	0.000	0.000	0.000	0.000	0.000
41	B	119	GLU	-1	-0.895	-0.949	61.668	-0.011	-0.011	0.000	0.000	0.000	0.000
42	B	120	VAL	0	-0.016	0.003	62.051	0.000	0.000	0.000	0.000	0.000	0.000
43	B	121	LEU	0	0.066	0.037	61.802	0.001	0.001	0.000	0.000	0.000	0.000
44	B	122	LYS	1	0.776	0.881	64.591	0.009	0.009	0.000	0.000	0.000	0.000
45	B	123	GLN	0	-0.010	0.000	67.180	0.000	0.000	0.000	0.000	0.000	0.000
46	B	124	GLU	-1	-0.869	-0.941	64.070	-0.010	-0.010	0.000	0.000	0.000	0.000
47	B	125	VAL	0	-0.011	-0.009	67.287	0.001	0.001	0.000	0.000	0.000	0.000
48	B	126	ASP	-1	-0.824	-0.917	69.904	-0.007	-0.007	0.000	0.000	0.000	0.000
49	B	127	GLU	-1	-0.858	-0.911	71.756	-0.008	-0.008	0.000	0.000	0.000	0.000
50	B	128	LEU	0	0.005	-0.002	68.933	0.000	0.000	0.000	0.000	0.000	0.000
51	B	129	ARG	1	0.849	0.919	72.435	0.007	0.007	0.000	0.000	0.000	0.000
52	B	130	GLN	0	0.013	0.015	75.798	0.001	0.001	0.000	0.000	0.000	0.000
53	B	131	GLN	0	-0.069	-0.042	73.359	0.001	0.001	0.000	0.000	0.000	0.000
54	B	132	VAL	0	-0.015	-0.005	75.284	0.000	0.000	0.000	0.000	0.000	0.000
55	B	133	SER	0	0.054	0.031	78.067	0.000	0.000	0.000	0.000	0.000	0.000
56	B	134	ALA	0	0.001	-0.002	80.956	0.000	0.000	0.000	0.000	0.000	0.000
57	B	135	ASN	0	-0.067	-0.043	79.250	0.000	0.000	0.000	0.000	0.000	0.000
58	B	136	ASP	-1	-0.859	-0.926	81.379	-0.004	-0.004	0.000	0.000	0.000	0.000
59	B	137	GLU	-1	-0.830	-0.909	84.152	-0.004	-0.004	0.000	0.000	0.000	0.000
60	B	138	LYS	1	0.834	0.918	82.451	0.005	0.005	0.000	0.000	0.000	0.000
61	B	139	LEU	0	-0.011	-0.014	83.617	0.000	0.000	0.000	0.000	0.000	0.000
62	B	140	ARG	1	0.755	0.849	87.529	0.004	0.004	0.000	0.000	0.000	0.000
63	B	141	LEU	0	0.030	0.010	89.962	0.000	0.000	0.000	0.000	0.000	0.000
64	B	142	VAL	0	0.003	0.010	89.453	0.000	0.000	0.000	0.000	0.000	0.000
65	B	143	ARG	1	0.914	0.961	86.819	0.003	0.003	0.000	0.000	0.000	0.000
66	B	144	GLU	-1	-0.830	-0.875	93.492	-0.003	-0.003	0.000	0.000	0.000	0.000
67	B	145	SER	0	-0.063	-0.054	94.912	0.000	0.000	0.000	0.000	0.000	0.000
68	B	146	ASN	0	-0.076	-0.046	96.954	0.000	0.000	0.000	0.000	0.000	0.000
69	B	147	ALA	0	-0.015	0.012	94.525	0.000	0.000	0.000	0.000	0.000	0.000
70	B	148	ILE	0	-0.046	-0.021	89.593	0.000	0.000	0.000	0.000	0.000	0.000
71	B	149	VAL	0	-0.004	-0.003	93.736	0.000	0.000	0.000	0.000	0.000	0.000
72	B	150	SER	0	-0.044	-0.045	91.007	0.000	0.000	0.000	0.000	0.000	0.000
73	B	151	ASP	-1	-0.829	-0.931	89.033	-0.001	-0.001	0.000	0.000	0.000	0.000
74	B	152	ALA	0	0.027	0.006	91.965	0.000	0.000	0.000	0.000	0.000	0.000
75	B	153	ASP	-1	-0.826	-0.861	93.837	-0.001	-0.001	0.000	0.000	0.000	0.000
76	B	154	MET	0	0.009	0.003	94.944	0.000	0.000	0.000	0.000	0.000	0.000
77	B	155	LEU	0	0.003	0.002	92.704	0.000	0.000	0.000	0.000	0.000	0.000
78	B	156	THR	0	-0.033	-0.039	97.047	0.000	0.000	0.000	0.000	0.000	0.000
79	B	157	LEU	0	-0.020	-0.009	99.647	0.000	0.000	0.000	0.000	0.000	0.000
80	B	158	GLN	0	0.006	0.006	98.022	0.000	0.000	0.000	0.000	0.000	0.000
81	B	159	LYS	1	0.787	0.875	100.716	0.000	0.000	0.000	0.000	0.000	0.000
82	B	160	ASN	0	0.016	0.001	102.549	0.000	0.000	0.000	0.000	0.000	0.000
83	B	161	TYR	0	-0.002	-0.011	104.931	0.000	0.000	0.000	0.000	0.000	0.000
84	B	162	LYS	1	0.934	0.972	104.947	0.000	0.000	0.000	0.000	0.000	0.000
85	B	163	ASP	-1	-0.832	-0.890	106.181	0.000	0.000	0.000	0.000	0.000	0.000
86	B	164	ALA	0	0.013	0.010	108.670	0.000	0.000	0.000	0.000	0.000	0.000
87	B	165	MET	0	-0.028	-0.007	109.586	0.000	0.000	0.000	0.000	0.000	0.000
88	B	166	THR	0	-0.049	-0.038	109.493	0.000	0.000	0.000	0.000	0.000	0.000
89	B	167	ALA	0	-0.007	0.002	112.167	0.000	0.000	0.000	0.000	0.000	0.000
90	B	168	TRP	0	0.033	0.009	114.566	0.000	0.000	0.000	0.000	0.000	0.000
91	B	169	ALA	0	0.023	0.013	115.249	0.000	0.000	0.000	0.000	0.000	0.000
92	B	170	THR	0	-0.024	-0.027	115.029	0.000	0.000	0.000	0.000	0.000	0.000
93	B	171	ARG	1	0.944	0.968	116.482	0.000	0.000	0.000	0.000	0.000	0.000
94	B	172	ARG	1	0.877	0.935	120.246	0.000	0.000	0.000	0.000	0.000	0.000
95	B	173	ALA	0	0.000	0.000	120.327	0.000	0.000	0.000	0.000	0.000	0.000
96	B	174	LYS	1	0.802	0.866	120.632	-0.001	-0.001	0.000	0.000	0.000	0.000
97	B	175	CYS	0	-0.011	0.018	123.394	0.000	0.000	0.000	0.000	0.000	0.000
98	B	176	ARG	1	0.805	0.877	125.369	0.000	0.000	0.000	0.000	0.000	0.000
99	B	177	GLU	-1	-0.743	-0.859	124.168	0.001	0.001	0.000	0.000	0.000	0.000
100	B	178	VAL	0	0.004	0.004	127.666	0.000	0.000	0.000	0.000	0.000	0.000
101	B	179	ILE	0	0.023	0.006	129.019	0.000	0.000	0.000	0.000	0.000	0.000
102	B	180	ASP	-1	-0.819	-0.867	129.705	0.000	0.000	0.000	0.000	0.000	0.000
103	B	181	THR	0	-0.036	-0.016	131.545	0.000	0.000	0.000	0.000	0.000	0.000
104	B	182	LEU	0	0.008	-0.001	133.814	0.000	0.000	0.000	0.000	0.000	0.000
105	B	183	SER	0	-0.040	-0.032	134.846	0.000	0.000	0.000	0.000	0.000	0.000
106	B	184	GLU	-1	-0.935	-0.973	136.238	0.001	0.001	0.000	0.000	0.000	0.000
107	B	185	GLY	0	-0.028	-0.002	138.120	0.000	0.000	0.000	0.000	0.000	0.000
108	B	186	MET	0	-0.066	-0.032	139.476	0.000	0.000	0.000	0.000	0.000	0.000
109	B	187	GLY	0	-0.016	0.006	141.771	0.000	0.000	0.000	0.000	0.000	0.000
110	B	188	VAL	0	-0.038	-0.014	139.556	0.000	0.000	0.000	0.000	0.000	0.000
111	B	189	LYS	1	0.955	0.971	138.039	0.000	0.000	0.000	0.000	0.000	0.000
112	B	190	PRO	0	0.091	0.029	133.195	0.000	0.000	0.000	0.000	0.000	0.000
113	B	191	SER	0	-0.012	-0.013	134.388	0.000	0.000	0.000	0.000	0.000	0.000
114	B	192	ALA	0	0.011	0.006	135.345	0.000	0.000	0.000	0.000	0.000	0.000
115	B	193	PHE	0	0.027	0.018	133.978	0.000	0.000	0.000	0.000	0.000	0.000
116	B	194	MET	0	-0.038	-0.026	130.408	0.000	0.000	0.000	0.000	0.000	0.000
117	B	195	ASP	-1	-0.932	-0.958	134.499	0.000	0.000	0.000	0.000	0.000	0.000
118	B	196	GLN	0	-0.029	-0.018	136.948	0.000	0.000	0.000	0.000	0.000	0.000
119	B	197	LEU	0	-0.055	-0.023	134.572	0.000	0.000	0.000	0.000	0.000	0.000
120	B	198	GLY	0	-0.007	0.013	134.802	0.000	0.000	0.000	0.000	0.000	0.000
121	B	199	LEU	0	-0.097	-0.048	129.960	0.000	0.000	0.000	0.000	0.000	0.000
122	B	200	GLU	-1	-0.873	-0.944	126.915	-0.001	-0.001	0.000	0.000	0.000	0.000
123	B	201	GLU	-1	-0.875	-0.928	127.596	0.000	0.000	0.000	0.000	0.000	0.000
124	B	202	GLY	0	-0.021	-0.008	124.549	0.000	0.000	0.000	0.000	0.000	0.000
125	B	203	LEU	0	-0.017	-0.019	118.939	0.000	0.000	0.000	0.000	0.000	0.000
126	B	204	PRO	0	0.020	0.024	122.119	0.000	0.000	0.000	0.000	0.000	0.000
127	B	205	MET	0	0.014	-0.010	119.613	0.000	0.000	0.000	0.000	0.000	0.000
128	B	206	THR	0	0.052	0.035	118.374	0.000	0.000	0.000	0.000	0.000	0.000
129	B	207	THR	0	0.071	0.039	116.978	0.000	0.000	0.000	0.000	0.000	0.000
130	B	208	TYR	0	0.002	0.017	113.170	0.000	0.000	0.000	0.000	0.000	0.000
131	B	209	THR	0	-0.054	-0.053	113.670	0.000	0.000	0.000	0.000	0.000	0.000
132	B	210	GLU	-1	-0.843	-0.914	112.839	-0.001	-0.001	0.000	0.000	0.000	0.000
133	B	211	MET	0	0.029	0.019	111.198	0.000	0.000	0.000	0.000	0.000	0.000
134	B	212	LYS	1	0.890	0.947	109.035	0.000	0.000	0.000	0.000	0.000	0.000
135	B	213	LYS	1	0.807	0.888	108.179	0.001	0.001	0.000	0.000	0.000	0.000
136	B	214	ALA	0	-0.045	-0.016	107.411	0.000	0.000	0.000	0.000	0.000	0.000
137	B	215	LEU	0	0.029	0.020	102.677	0.000	0.000	0.000	0.000	0.000	0.000
138	B	216	PRO	0	0.056	0.036	103.251	0.000	0.000	0.000	0.000	0.000	0.000
139	B	217	PRO	0	-0.045	-0.006	103.655	0.000	0.000	0.000	0.000	0.000	0.000
140	B	218	VAL	0	0.011	-0.002	98.750	0.000	0.000	0.000	0.000	0.000	0.000
141	B	219	ASN	0	-0.036	-0.014	100.772	0.000	0.000	0.000	0.000	0.000	0.000
142	B	220	VAL	0	0.082	0.043	96.877	0.000	0.000	0.000	0.000	0.000	0.000
143	B	221	SER	0	0.009	0.008	95.805	0.000	0.000	0.000	0.000	0.000	0.000
144	B	222	LYS	1	0.999	0.985	96.838	-0.001	-0.001	0.000	0.000	0.000	0.000
145	B	223	ALA	0	-0.022	-0.019	93.330	0.000	0.000	0.000	0.000	0.000	0.000
146	B	224	ASP	-1	-0.861	-0.932	92.017	0.000	0.000	0.000	0.000	0.000	0.000
147	B	225	ILE	0	0.044	0.025	92.169	0.000	0.000	0.000	0.000	0.000	0.000
148	B	226	LYS	1	0.913	0.951	91.404	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	227	ALA	0	-0.017	-0.005	88.293	0.000	0.000	0.000	0.000	0.000	0.000
150	B	228	ALA	0	0.049	0.029	88.127	0.000	0.000	0.000	0.000	0.000	0.000
151	B	229	LEU	0	-0.031	0.000	89.340	0.000	0.000	0.000	0.000	0.000	0.000
152	B	230	LYS	1	0.872	0.942	84.389	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:79:ALA)