FMO DATABASE

FMODB ID: Q134Y

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	OptHSide
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	-940969.031231
FMO2-HF: Nuclear repulsion	880361.641362
FMO2-HF: Total energy	-60607.389869
FMO2-MP2: Total energy	-60780.129439

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.
-3.435	-1.65	2.782	-1.297	-3.27	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 : -0.010 / 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	0.015	0.011	2.199	-3.441	-1.866	2.783	-1.270	-3.088	0.002
4	B	82	MET	0	-0.001	0.004	4.544	0.086	0.296	-0.001	-0.027	-0.182	0.000
5	B	83	GLU	-1	-0.843	-0.900	7.386	-0.439	-0.439	0.000	0.000	0.000	0.000
6	B	84	VAL	0	0.030	0.012	7.107	0.079	0.079	0.000	0.000	0.000	0.000
7	B	85	ASN	0	-0.083	-0.074	6.641	0.079	0.079	0.000	0.000	0.000	0.000
8	B	86	ALA	0	0.029	0.033	9.763	0.094	0.094	0.000	0.000	0.000	0.000
9	B	87	GLN	0	0.051	0.044	12.193	-0.013	-0.013	0.000	0.000	0.000	0.000
10	B	88	ILE	0	-0.023	-0.011	12.590	0.036	0.036	0.000	0.000	0.000	0.000
11	B	89	ASN	0	0.009	-0.006	13.690	-0.001	-0.001	0.000	0.000	0.000	0.000
12	B	90	ASP	-1	-0.822	-0.903	16.341	-0.053	-0.053	0.000	0.000	0.000	0.000
13	B	91	LEU	0	-0.038	-0.027	16.674	0.012	0.012	0.000	0.000	0.000	0.000
14	B	92	LYS	1	0.833	0.908	16.280	0.089	0.089	0.000	0.000	0.000	0.000
15	B	93	ALA	0	0.027	0.023	20.310	0.011	0.011	0.000	0.000	0.000	0.000
16	B	94	GLN	0	-0.020	-0.014	22.261	0.009	0.009	0.000	0.000	0.000	0.000
17	B	95	VAL	0	0.020	-0.005	22.731	0.005	0.005	0.000	0.000	0.000	0.000
18	B	96	GLU	-1	-0.827	-0.882	24.665	-0.036	-0.036	0.000	0.000	0.000	0.000
19	B	97	LYS	1	0.911	0.977	26.640	0.045	0.045	0.000	0.000	0.000	0.000
20	B	98	LEU	0	-0.003	-0.004	27.220	0.003	0.003	0.000	0.000	0.000	0.000
21	B	99	THR	0	-0.018	-0.012	28.150	0.003	0.003	0.000	0.000	0.000	0.000
22	B	100	GLN	0	-0.045	-0.049	29.541	0.006	0.006	0.000	0.000	0.000	0.000
23	B	101	GLN	0	0.014	0.006	32.112	0.001	0.001	0.000	0.000	0.000	0.000
24	B	102	GLY	0	-0.014	0.009	33.364	0.001	0.001	0.000	0.000	0.000	0.000
25	B	103	GLU	-1	-0.874	-0.961	34.861	-0.029	-0.029	0.000	0.000	0.000	0.000
26	B	104	THR	0	-0.074	-0.047	36.884	0.002	0.002	0.000	0.000	0.000	0.000
27	B	105	LEU	0	0.014	0.004	37.123	0.001	0.001	0.000	0.000	0.000	0.000
28	B	106	ARG	1	0.896	0.969	37.643	0.038	0.038	0.000	0.000	0.000	0.000
29	B	107	ILE	0	-0.003	0.006	40.620	0.002	0.002	0.000	0.000	0.000	0.000
30	B	108	THR	0	-0.056	-0.040	43.185	0.001	0.001	0.000	0.000	0.000	0.000
31	B	109	GLN	0	-0.010	-0.018	42.702	-0.001	-0.001	0.000	0.000	0.000	0.000
32	B	110	ARG	1	0.982	0.996	42.485	0.024	0.024	0.000	0.000	0.000	0.000
33	B	111	ASN	0	-0.037	-0.036	46.958	0.000	0.000	0.000	0.000	0.000	0.000
34	B	112	LEU	0	-0.042	-0.012	48.259	0.001	0.001	0.000	0.000	0.000	0.000
35	B	113	GLU	-1	-0.893	-0.937	46.760	-0.028	-0.028	0.000	0.000	0.000	0.000
36	B	114	ALA	0	-0.064	-0.021	50.891	0.000	0.000	0.000	0.000	0.000	0.000
37	B	115	ALA	0	-0.022	-0.003	53.105	0.001	0.001	0.000	0.000	0.000	0.000
38	B	116	PRO	0	0.016	0.024	55.457	-0.001	-0.001	0.000	0.000	0.000	0.000
39	B	117	ILE	0	-0.007	-0.003	56.472	0.000	0.000	0.000	0.000	0.000	0.000
40	B	118	THR	0	0.036	-0.011	58.598	0.000	0.000	0.000	0.000	0.000	0.000
41	B	119	GLU	-1	-0.917	-0.958	61.035	-0.013	-0.013	0.000	0.000	0.000	0.000
42	B	120	VAL	0	0.002	-0.007	61.806	0.000	0.000	0.000	0.000	0.000	0.000
43	B	121	LEU	0	0.037	0.036	60.995	0.001	0.001	0.000	0.000	0.000	0.000
44	B	122	LYS	1	0.814	0.899	63.872	0.012	0.012	0.000	0.000	0.000	0.000
45	B	123	GLN	0	-0.010	0.000	66.620	0.000	0.000	0.000	0.000	0.000	0.000
46	B	124	GLU	-1	-0.856	-0.944	63.756	-0.013	-0.013	0.000	0.000	0.000	0.000
47	B	125	VAL	0	0.002	0.009	67.026	0.001	0.001	0.000	0.000	0.000	0.000
48	B	126	ASP	-1	-0.854	-0.928	69.622	-0.009	-0.009	0.000	0.000	0.000	0.000
49	B	127	GLU	-1	-0.882	-0.926	71.227	-0.010	-0.010	0.000	0.000	0.000	0.000
50	B	128	LEU	0	0.018	0.006	68.674	0.000	0.000	0.000	0.000	0.000	0.000
51	B	129	ARG	1	0.841	0.906	72.270	0.009	0.009	0.000	0.000	0.000	0.000
52	B	130	GLN	0	0.026	0.015	75.330	0.001	0.001	0.000	0.000	0.000	0.000
53	B	131	GLN	0	-0.054	-0.024	73.127	0.000	0.000	0.000	0.000	0.000	0.000
54	B	132	VAL	0	-0.043	-0.024	75.083	0.000	0.000	0.000	0.000	0.000	0.000
55	B	133	SER	0	0.055	0.031	77.951	0.000	0.000	0.000	0.000	0.000	0.000
56	B	134	ALA	0	-0.006	0.002	80.426	0.000	0.000	0.000	0.000	0.000	0.000
57	B	135	ASN	0	-0.036	-0.026	78.793	0.000	0.000	0.000	0.000	0.000	0.000
58	B	136	ASP	-1	-0.863	-0.919	81.306	-0.006	-0.006	0.000	0.000	0.000	0.000
59	B	137	GLU	-1	-0.863	-0.928	83.997	-0.005	-0.005	0.000	0.000	0.000	0.000
60	B	138	LYS	1	0.847	0.918	81.941	0.007	0.007	0.000	0.000	0.000	0.000
61	B	139	LEU	0	-0.017	-0.014	83.978	0.000	0.000	0.000	0.000	0.000	0.000
62	B	140	ARG	1	0.763	0.846	87.468	0.005	0.005	0.000	0.000	0.000	0.000
63	B	141	LEU	0	0.010	0.005	89.728	0.000	0.000	0.000	0.000	0.000	0.000
64	B	142	VAL	0	0.011	0.004	89.485	0.000	0.000	0.000	0.000	0.000	0.000
65	B	143	ARG	1	0.927	0.960	86.871	0.004	0.004	0.000	0.000	0.000	0.000
66	B	144	GLU	-1	-0.841	-0.883	92.963	-0.005	-0.005	0.000	0.000	0.000	0.000
67	B	145	SER	0	-0.017	-0.014	95.271	0.000	0.000	0.000	0.000	0.000	0.000
68	B	146	ASN	0	-0.098	-0.051	96.629	0.000	0.000	0.000	0.000	0.000	0.000
69	B	147	ALA	0	-0.009	0.009	94.197	0.000	0.000	0.000	0.000	0.000	0.000
70	B	148	ILE	0	-0.039	-0.013	89.394	0.000	0.000	0.000	0.000	0.000	0.000
71	B	149	VAL	0	-0.005	-0.010	93.526	0.000	0.000	0.000	0.000	0.000	0.000
72	B	150	SER	0	-0.050	-0.043	91.012	0.000	0.000	0.000	0.000	0.000	0.000
73	B	151	ASP	-1	-0.806	-0.924	88.788	-0.003	-0.003	0.000	0.000	0.000	0.000
74	B	152	ALA	0	0.019	0.004	91.715	0.000	0.000	0.000	0.000	0.000	0.000
75	B	153	ASP	-1	-0.853	-0.884	93.607	-0.003	-0.003	0.000	0.000	0.000	0.000
76	B	154	MET	0	-0.025	-0.013	94.553	0.000	0.000	0.000	0.000	0.000	0.000
77	B	155	LEU	0	0.006	0.008	92.974	0.000	0.000	0.000	0.000	0.000	0.000
78	B	156	THR	0	-0.025	-0.030	96.973	0.000	0.000	0.000	0.000	0.000	0.000
79	B	157	LEU	0	-0.014	-0.008	99.641	0.000	0.000	0.000	0.000	0.000	0.000
80	B	158	GLN	0	0.017	0.012	97.928	0.000	0.000	0.000	0.000	0.000	0.000
81	B	159	LYS	1	0.792	0.889	100.729	0.001	0.001	0.000	0.000	0.000	0.000
82	B	160	ASN	0	0.011	-0.013	102.584	0.000	0.000	0.000	0.000	0.000	0.000
83	B	161	TYR	0	-0.001	0.005	104.934	0.000	0.000	0.000	0.000	0.000	0.000
84	B	162	LYS	1	0.903	0.960	104.930	0.001	0.001	0.000	0.000	0.000	0.000
85	B	163	ASP	-1	-0.824	-0.899	105.988	-0.001	-0.001	0.000	0.000	0.000	0.000
86	B	164	ALA	0	0.018	0.019	108.591	0.000	0.000	0.000	0.000	0.000	0.000
87	B	165	MET	0	0.000	-0.005	109.690	0.000	0.000	0.000	0.000	0.000	0.000
88	B	166	THR	0	-0.057	-0.041	109.428	0.000	0.000	0.000	0.000	0.000	0.000
89	B	167	ALA	0	0.001	0.011	112.131	0.000	0.000	0.000	0.000	0.000	0.000
90	B	168	TRP	0	0.012	0.000	114.441	0.000	0.000	0.000	0.000	0.000	0.000
91	B	169	ALA	0	-0.004	-0.012	114.932	0.000	0.000	0.000	0.000	0.000	0.000
92	B	170	THR	0	-0.043	-0.025	114.875	0.000	0.000	0.000	0.000	0.000	0.000
93	B	171	ARG	1	0.951	0.963	116.389	0.001	0.001	0.000	0.000	0.000	0.000
94	B	172	ARG	1	0.968	0.991	120.075	0.001	0.001	0.000	0.000	0.000	0.000
95	B	173	ALA	0	0.010	0.021	120.254	0.000	0.000	0.000	0.000	0.000	0.000
96	B	174	LYS	1	0.789	0.864	120.567	0.000	0.000	0.000	0.000	0.000	0.000
97	B	175	CYS	0	0.002	0.022	123.138	0.000	0.000	0.000	0.000	0.000	0.000
98	B	176	ARG	1	0.831	0.873	125.431	0.001	0.001	0.000	0.000	0.000	0.000
99	B	177	GLU	-1	-0.744	-0.851	124.165	0.000	0.000	0.000	0.000	0.000	0.000
100	B	178	VAL	0	-0.013	-0.007	127.375	0.000	0.000	0.000	0.000	0.000	0.000
101	B	179	ILE	0	-0.007	-0.010	128.962	0.000	0.000	0.000	0.000	0.000	0.000
102	B	180	ASP	-1	-0.813	-0.870	129.314	-0.001	-0.001	0.000	0.000	0.000	0.000
103	B	181	THR	0	-0.018	0.004	131.455	0.000	0.000	0.000	0.000	0.000	0.000
104	B	182	LEU	0	-0.002	-0.016	133.463	0.000	0.000	0.000	0.000	0.000	0.000
105	B	183	SER	0	-0.046	-0.033	134.508	0.000	0.000	0.000	0.000	0.000	0.000
106	B	184	GLU	-1	-0.937	-0.966	136.118	0.000	0.000	0.000	0.000	0.000	0.000
107	B	185	GLY	0	-0.035	-0.001	138.263	0.000	0.000	0.000	0.000	0.000	0.000
108	B	186	MET	0	-0.059	-0.033	139.324	0.000	0.000	0.000	0.000	0.000	0.000
109	B	187	GLY	0	-0.014	0.013	141.470	0.000	0.000	0.000	0.000	0.000	0.000
110	B	188	VAL	0	-0.039	-0.027	139.804	0.000	0.000	0.000	0.000	0.000	0.000
111	B	189	LYS	1	0.947	0.972	137.817	0.001	0.001	0.000	0.000	0.000	0.000
112	B	190	PRO	0	0.094	0.035	133.109	0.000	0.000	0.000	0.000	0.000	0.000
113	B	191	SER	0	-0.040	-0.024	134.520	0.000	0.000	0.000	0.000	0.000	0.000
114	B	192	ALA	0	0.066	0.017	135.507	0.000	0.000	0.000	0.000	0.000	0.000
115	B	193	PHE	0	0.025	0.018	134.081	0.000	0.000	0.000	0.000	0.000	0.000
116	B	194	MET	0	-0.022	-0.019	130.464	0.000	0.000	0.000	0.000	0.000	0.000
117	B	195	ASP	-1	-0.939	-0.957	134.558	-0.001	-0.001	0.000	0.000	0.000	0.000
118	B	196	GLN	0	-0.053	-0.021	137.096	0.000	0.000	0.000	0.000	0.000	0.000
119	B	197	LEU	0	-0.064	-0.037	134.424	0.000	0.000	0.000	0.000	0.000	0.000
120	B	198	GLY	0	0.003	0.024	134.733	0.000	0.000	0.000	0.000	0.000	0.000
121	B	199	LEU	0	-0.090	-0.052	130.044	0.000	0.000	0.000	0.000	0.000	0.000
122	B	200	GLU	-1	-0.911	-0.949	126.742	-0.001	-0.001	0.000	0.000	0.000	0.000
123	B	201	GLU	-1	-0.934	-0.962	127.894	-0.001	-0.001	0.000	0.000	0.000	0.000
124	B	202	GLY	0	-0.039	-0.023	124.528	0.000	0.000	0.000	0.000	0.000	0.000
125	B	203	LEU	0	0.004	0.003	118.739	0.000	0.000	0.000	0.000	0.000	0.000
126	B	204	PRO	0	0.018	-0.002	121.551	0.000	0.000	0.000	0.000	0.000	0.000
127	B	205	MET	0	0.010	-0.009	119.473	0.000	0.000	0.000	0.000	0.000	0.000
128	B	206	THR	0	0.016	0.002	118.307	0.000	0.000	0.000	0.000	0.000	0.000
129	B	207	THR	0	0.102	0.043	117.065	0.000	0.000	0.000	0.000	0.000	0.000
130	B	208	TYR	0	0.037	0.034	113.256	0.000	0.000	0.000	0.000	0.000	0.000
131	B	209	THR	0	-0.051	-0.033	113.586	0.000	0.000	0.000	0.000	0.000	0.000
132	B	210	GLU	-1	-0.862	-0.928	112.586	-0.002	-0.002	0.000	0.000	0.000	0.000
133	B	211	MET	0	0.039	0.024	111.212	0.000	0.000	0.000	0.000	0.000	0.000
134	B	212	LYS	1	0.895	0.947	108.838	0.001	0.001	0.000	0.000	0.000	0.000
135	B	213	LYS	1	0.815	0.913	107.841	0.002	0.002	0.000	0.000	0.000	0.000
136	B	214	ALA	0	-0.047	-0.022	107.088	0.000	0.000	0.000	0.000	0.000	0.000
137	B	215	LEU	0	0.048	0.032	102.698	0.000	0.000	0.000	0.000	0.000	0.000
138	B	216	PRO	0	0.031	0.027	103.278	0.000	0.000	0.000	0.000	0.000	0.000
139	B	217	PRO	0	-0.050	-0.016	103.664	0.000	0.000	0.000	0.000	0.000	0.000
140	B	218	VAL	0	0.041	0.017	98.814	0.000	0.000	0.000	0.000	0.000	0.000
141	B	219	ASN	0	-0.029	-0.013	100.848	0.000	0.000	0.000	0.000	0.000	0.000
142	B	220	VAL	0	0.094	0.048	97.058	0.000	0.000	0.000	0.000	0.000	0.000
143	B	221	SER	0	-0.007	0.008	95.921	0.000	0.000	0.000	0.000	0.000	0.000
144	B	222	LYS	1	1.021	0.988	96.722	0.001	0.001	0.000	0.000	0.000	0.000
145	B	223	ALA	0	-0.026	-0.020	93.453	0.000	0.000	0.000	0.000	0.000	0.000
146	B	224	ASP	-1	-0.871	-0.938	91.903	-0.001	-0.001	0.000	0.000	0.000	0.000
147	B	225	ILE	0	0.038	0.022	92.031	0.000	0.000	0.000	0.000	0.000	0.000
148	B	226	LYS	1	0.909	0.949	91.024	0.001	0.001	0.000	0.000	0.000	0.000
149	B	227	ALA	0	-0.034	-0.013	88.245	0.000	0.000	0.000	0.000	0.000	0.000
150	B	228	ALA	0	0.052	0.031	87.859	0.000	0.000	0.000	0.000	0.000	0.000
151	B	229	LEU	0	-0.026	0.006	88.796	0.000	0.000	0.000	0.000	0.000	0.000
152	B	230	LYS	1	0.883	0.947	84.256	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:79:ALA)