FMO DATABASE

FMODB ID: 7GJZK

Calculation Name: 4Y66-F-Xray323

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4Y66

Chain ID: F

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	173
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1136266.698033
FMO2-HF: Nuclear repulsion	1068899.882013
FMO2-HF: Total energy	-67366.81602
FMO2-MP2: Total energy	-67561.225881

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(F:2:ACE )

Summations of interaction energy for fragment #1(F:2: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.
2.706	4.811	0.002	-0.994	-1.112	-0.002

Interaction energy analysis for fragmet #1(F:2:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.062 / q_NPA : 0.021

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	F	4	ALA	0	0.109	0.064	3.810	-0.310	1.291	-0.004	-0.797	-0.799	-0.002
4	F	5	TYR	0	-0.020	-0.010	3.880	0.003	0.207	0.003	-0.045	-0.162	0.000
5	F	6	LYS	1	0.936	0.960	3.708	3.181	3.481	0.003	-0.152	-0.151	0.000
6	F	7	GLU	-1	-0.896	-0.943	6.792	-0.372	-0.372	0.000	0.000	0.000	0.000
7	F	8	ALA	0	-0.014	0.001	8.669	0.140	0.140	0.000	0.000	0.000	0.000
8	F	9	PHE	0	-0.002	-0.002	9.049	0.059	0.059	0.000	0.000	0.000	0.000
9	F	10	ALA	0	0.003	-0.006	10.631	0.067	0.067	0.000	0.000	0.000	0.000
10	F	11	ALA	0	0.053	0.036	12.669	0.047	0.047	0.000	0.000	0.000	0.000
11	F	12	VAL	0	-0.009	-0.011	13.812	0.042	0.042	0.000	0.000	0.000	0.000
12	F	13	LYS	1	0.804	0.904	14.180	0.257	0.257	0.000	0.000	0.000	0.000
13	F	14	GLU	-1	-0.851	-0.898	16.537	-0.169	-0.169	0.000	0.000	0.000	0.000
14	F	15	LEU	0	-0.027	-0.018	18.320	0.019	0.019	0.000	0.000	0.000	0.000
15	F	16	MET	0	-0.031	-0.039	19.063	0.013	0.013	0.000	0.000	0.000	0.000
16	F	17	GLN	0	0.001	0.000	19.856	0.006	0.006	0.000	0.000	0.000	0.000
17	F	18	THR	0	-0.012	0.009	22.369	0.011	0.011	0.000	0.000	0.000	0.000
18	F	19	SER	0	-0.089	-0.089	24.055	0.011	0.011	0.000	0.000	0.000	0.000
19	F	20	ASN	0	0.014	0.054	25.348	0.002	0.002	0.000	0.000	0.000	0.000
20	F	21	LYS	1	0.935	0.965	27.037	0.049	0.049	0.000	0.000	0.000	0.000
21	F	22	PRO	0	-0.008	0.020	25.698	-0.003	-0.003	0.000	0.000	0.000	0.000
22	F	23	GLN	0	0.047	0.003	21.906	0.002	0.002	0.000	0.000	0.000	0.000
23	F	24	ASN	0	0.008	-0.016	22.399	0.010	0.010	0.000	0.000	0.000	0.000
24	F	25	VAL	0	0.037	0.024	17.450	-0.005	-0.005	0.000	0.000	0.000	0.000
25	F	26	GLN	0	0.046	0.023	19.163	0.007	0.007	0.000	0.000	0.000	0.000
26	F	27	THR	0	0.016	0.013	21.702	-0.003	-0.003	0.000	0.000	0.000	0.000
27	F	28	ALA	0	0.068	0.034	17.788	-0.008	-0.008	0.000	0.000	0.000	0.000
28	F	29	ILE	0	0.002	0.012	16.468	-0.015	-0.015	0.000	0.000	0.000	0.000
29	F	30	ASN	0	0.003	0.001	18.626	-0.009	-0.009	0.000	0.000	0.000	0.000
30	F	31	ASN	0	-0.029	-0.025	21.964	-0.004	-0.004	0.000	0.000	0.000	0.000
31	F	32	THR	0	-0.027	-0.008	16.571	-0.009	-0.009	0.000	0.000	0.000	0.000
32	F	33	GLY	0	-0.024	-0.017	18.266	-0.017	-0.017	0.000	0.000	0.000	0.000
33	F	34	SER	0	-0.038	-0.024	19.347	0.003	0.003	0.000	0.000	0.000	0.000
34	F	35	LYS	1	0.972	1.001	15.045	0.150	0.150	0.000	0.000	0.000	0.000
35	F	36	TYR	0	0.005	0.008	11.202	0.015	0.015	0.000	0.000	0.000	0.000
36	F	37	GLY	0	0.059	0.031	12.826	0.015	0.015	0.000	0.000	0.000	0.000
37	F	38	LYS	1	0.944	0.954	14.358	-0.072	-0.072	0.000	0.000	0.000	0.000
38	F	39	THR	0	0.019	-0.008	12.635	-0.017	-0.017	0.000	0.000	0.000	0.000
39	F	40	THR	0	0.026	0.016	8.918	0.015	0.015	0.000	0.000	0.000	0.000
40	F	41	VAL	0	0.067	0.041	10.949	-0.026	-0.026	0.000	0.000	0.000	0.000
41	F	42	GLN	0	0.022	0.011	13.470	0.021	0.021	0.000	0.000	0.000	0.000
42	F	43	LYS	1	0.837	0.924	9.776	-0.198	-0.198	0.000	0.000	0.000	0.000
43	F	44	ALA	0	0.085	0.044	10.762	-0.015	-0.015	0.000	0.000	0.000	0.000
44	F	45	LEU	0	-0.045	-0.029	11.878	-0.019	-0.019	0.000	0.000	0.000	0.000
45	F	46	ASP	-1	-0.837	-0.949	14.757	0.067	0.067	0.000	0.000	0.000	0.000
46	F	47	GLU	-1	-0.921	-0.937	9.371	-0.024	-0.024	0.000	0.000	0.000	0.000
47	F	48	LEU	0	0.003	-0.010	13.534	-0.020	-0.020	0.000	0.000	0.000	0.000
48	F	49	VAL	0	-0.039	-0.022	16.044	0.001	0.001	0.000	0.000	0.000	0.000
49	F	50	ALA	0	-0.051	-0.009	15.384	0.000	0.000	0.000	0.000	0.000	0.000
50	F	51	GLN	0	-0.057	-0.029	13.840	-0.013	-0.013	0.000	0.000	0.000	0.000
51	F	52	ASN	0	0.012	0.001	17.683	-0.007	-0.007	0.000	0.000	0.000	0.000
52	F	53	LEU	0	0.021	0.013	17.991	-0.006	-0.006	0.000	0.000	0.000	0.000
53	F	54	CYS	0	-0.097	-0.038	19.614	-0.004	-0.004	0.000	0.000	0.000	0.000
54	F	55	ILE	0	0.046	0.046	21.513	0.009	0.009	0.000	0.000	0.000	0.000
55	F	56	TYR	0	-0.003	-0.030	22.415	0.003	0.003	0.000	0.000	0.000	0.000
56	F	57	THR	0	0.008	0.008	24.527	0.001	0.001	0.000	0.000	0.000	0.000
57	F	58	GLU	-1	-0.901	-0.948	26.360	0.048	0.048	0.000	0.000	0.000	0.000
58	F	59	ILE	0	0.039	0.022	28.137	-0.001	-0.001	0.000	0.000	0.000	0.000
59	F	60	GLY	0	0.047	0.008	31.110	0.002	0.002	0.000	0.000	0.000	0.000
60	F	61	LYS	1	0.845	0.921	28.037	-0.041	-0.041	0.000	0.000	0.000	0.000
61	F	62	THR	0	-0.022	0.008	29.083	0.003	0.003	0.000	0.000	0.000	0.000
62	F	63	GLY	0	0.022	0.005	26.243	0.004	0.004	0.000	0.000	0.000	0.000
63	F	64	LYS	1	0.886	0.961	19.748	-0.061	-0.061	0.000	0.000	0.000	0.000
64	F	65	LEU	0	-0.054	-0.024	24.017	-0.001	-0.001	0.000	0.000	0.000	0.000
65	F	66	TYR	0	-0.025	-0.023	18.918	0.002	0.002	0.000	0.000	0.000	0.000
66	F	67	LEU	0	0.013	-0.005	22.934	-0.004	-0.004	0.000	0.000	0.000	0.000
67	F	68	TRP	0	0.117	0.055	19.171	-0.002	-0.002	0.000	0.000	0.000	0.000
68	F	69	ASN	0	-0.021	-0.010	23.345	0.007	0.007	0.000	0.000	0.000	0.000
69	F	70	GLN	0	0.086	0.023	25.273	-0.008	-0.008	0.000	0.000	0.000	0.000
70	F	71	ASN	0	-0.049	-0.024	28.543	-0.001	-0.001	0.000	0.000	0.000	0.000
71	F	72	LEU	0	-0.032	-0.008	23.905	0.000	0.000	0.000	0.000	0.000	0.000
72	F	73	LEU	0	-0.070	-0.020	27.690	-0.006	-0.006	0.000	0.000	0.000	0.000
73	F	74	GLU	-1	-0.943	-0.962	30.276	-0.041	-0.041	0.000	0.000	0.000	0.000
74	F	75	VAL	0	-0.013	-0.007	33.416	0.001	0.001	0.000	0.000	0.000	0.000
75	F	76	LEU	0	-0.003	-0.007	36.589	0.001	0.001	0.000	0.000	0.000	0.000
76	F	77	SER	0	0.014	-0.013	39.160	0.002	0.002	0.000	0.000	0.000	0.000
77	F	78	ASP	-1	-0.813	-0.910	42.632	-0.021	-0.021	0.000	0.000	0.000	0.000
78	F	79	ALA	0	-0.019	-0.026	45.508	0.000	0.000	0.000	0.000	0.000	0.000
79	F	80	GLN	0	-0.021	0.011	40.246	-0.002	-0.002	0.000	0.000	0.000	0.000
80	F	81	LEU	0	0.022	0.008	40.739	-0.001	-0.001	0.000	0.000	0.000	0.000
81	F	82	MET	0	-0.062	-0.028	43.113	0.000	0.000	0.000	0.000	0.000	0.000
82	F	83	GLU	-1	-0.887	-0.922	42.921	-0.034	-0.034	0.000	0.000	0.000	0.000
83	F	84	VAL	0	0.064	0.025	39.456	-0.001	-0.001	0.000	0.000	0.000	0.000
84	F	85	ASN	0	-0.040	-0.035	42.534	-0.001	-0.001	0.000	0.000	0.000	0.000
85	F	86	ALA	0	-0.002	0.019	44.803	0.001	0.001	0.000	0.000	0.000	0.000
86	F	87	GLN	0	-0.005	-0.013	41.104	-0.002	-0.002	0.000	0.000	0.000	0.000
87	F	88	ILE	0	-0.042	-0.014	40.471	0.000	0.000	0.000	0.000	0.000	0.000
88	F	89	ASN	0	-0.037	-0.038	43.634	0.000	0.000	0.000	0.000	0.000	0.000
89	F	90	ASP	-1	-0.870	-0.918	46.456	-0.032	-0.032	0.000	0.000	0.000	0.000
90	F	91	LEU	0	0.007	-0.013	41.091	0.000	0.000	0.000	0.000	0.000	0.000
91	F	92	LYS	1	0.942	0.968	44.254	0.029	0.029	0.000	0.000	0.000	0.000
92	F	93	ALA	0	0.029	0.019	45.962	0.000	0.000	0.000	0.000	0.000	0.000
93	F	94	GLN	0	-0.133	-0.066	46.354	-0.001	-0.001	0.000	0.000	0.000	0.000
94	F	95	VAL	0	0.059	0.030	42.921	-0.001	-0.001	0.000	0.000	0.000	0.000
95	F	96	GLU	-1	-0.900	-0.906	46.249	-0.027	-0.027	0.000	0.000	0.000	0.000
96	F	97	LYS	1	0.953	0.975	49.111	0.032	0.032	0.000	0.000	0.000	0.000
97	F	98	LEU	0	0.002	-0.015	45.493	0.001	0.001	0.000	0.000	0.000	0.000
98	F	99	THR	0	-0.023	-0.023	46.500	-0.001	-0.001	0.000	0.000	0.000	0.000
99	F	100	GLN	0	-0.015	-0.011	48.036	0.001	0.001	0.000	0.000	0.000	0.000
100	F	101	GLN	0	-0.038	-0.014	50.897	0.000	0.000	0.000	0.000	0.000	0.000
101	F	102	GLY	0	0.027	0.009	48.604	0.000	0.000	0.000	0.000	0.000	0.000
102	F	103	GLU	-1	-0.950	-0.997	49.548	-0.026	-0.026	0.000	0.000	0.000	0.000
103	F	104	THR	0	-0.018	0.003	51.273	0.001	0.001	0.000	0.000	0.000	0.000
104	F	105	LEU	0	-0.018	-0.015	50.771	0.001	0.001	0.000	0.000	0.000	0.000
105	F	106	ARG	1	0.942	0.981	48.325	0.030	0.030	0.000	0.000	0.000	0.000
106	F	107	ILE	0	-0.025	-0.009	51.834	0.001	0.001	0.000	0.000	0.000	0.000
107	F	108	THR	0	-0.015	-0.014	55.323	0.001	0.001	0.000	0.000	0.000	0.000
108	F	109	GLN	0	-0.021	-0.015	49.253	0.001	0.001	0.000	0.000	0.000	0.000
109	F	110	ARG	1	0.980	0.993	53.634	0.023	0.023	0.000	0.000	0.000	0.000
110	F	111	ASN	0	-0.072	-0.048	55.066	0.001	0.001	0.000	0.000	0.000	0.000
111	F	112	LEU	0	-0.054	-0.024	57.353	0.001	0.001	0.000	0.000	0.000	0.000
112	F	113	GLU	-1	-0.926	-0.939	52.685	-0.027	-0.027	0.000	0.000	0.000	0.000
113	F	114	ALA	0	-0.049	-0.014	56.810	0.000	0.000	0.000	0.000	0.000	0.000
114	F	115	ALA	0	-0.014	-0.015	59.497	0.000	0.000	0.000	0.000	0.000	0.000
115	F	116	PRO	0	0.053	0.039	60.263	-0.001	-0.001	0.000	0.000	0.000	0.000
116	F	117	ILE	0	0.012	-0.006	58.612	0.000	0.000	0.000	0.000	0.000	0.000
117	F	118	THR	0	0.050	0.008	62.173	0.001	0.001	0.000	0.000	0.000	0.000
118	F	119	GLU	-1	-0.985	-0.996	64.062	-0.019	-0.019	0.000	0.000	0.000	0.000
119	F	120	VAL	0	0.054	0.019	61.412	0.000	0.000	0.000	0.000	0.000	0.000
120	F	121	LEU	0	0.037	0.036	64.810	0.001	0.001	0.000	0.000	0.000	0.000
121	F	122	LYS	1	0.893	0.936	66.912	0.018	0.018	0.000	0.000	0.000	0.000
122	F	123	GLN	0	0.055	0.025	65.860	0.000	0.000	0.000	0.000	0.000	0.000
123	F	124	GLU	-1	-0.904	-0.936	65.695	-0.016	-0.016	0.000	0.000	0.000	0.000
124	F	125	VAL	0	-0.011	-0.019	68.880	0.001	0.001	0.000	0.000	0.000	0.000
125	F	126	ASP	-1	-0.866	-0.919	72.119	-0.014	-0.014	0.000	0.000	0.000	0.000
126	F	127	GLU	-1	-0.970	-0.983	68.500	-0.015	-0.015	0.000	0.000	0.000	0.000
127	F	128	LEU	0	-0.034	-0.015	71.473	0.001	0.001	0.000	0.000	0.000	0.000
128	F	129	ARG	1	0.804	0.895	73.822	0.013	0.013	0.000	0.000	0.000	0.000
129	F	130	GLN	0	-0.018	-0.011	76.135	0.000	0.000	0.000	0.000	0.000	0.000
130	F	131	GLN	0	-0.025	-0.026	72.022	0.001	0.001	0.000	0.000	0.000	0.000
131	F	132	VAL	0	0.038	0.026	77.457	0.000	0.000	0.000	0.000	0.000	0.000
132	F	133	SER	0	-0.001	0.015	79.884	0.000	0.000	0.000	0.000	0.000	0.000
133	F	134	ALA	0	-0.006	-0.006	79.739	0.000	0.000	0.000	0.000	0.000	0.000
134	F	135	ASN	0	-0.023	-0.029	78.399	0.000	0.000	0.000	0.000	0.000	0.000
135	F	136	ASP	-1	-0.780	-0.917	82.235	-0.009	-0.009	0.000	0.000	0.000	0.000
136	F	137	GLU	-1	-0.864	-0.917	85.007	-0.008	-0.008	0.000	0.000	0.000	0.000
137	F	138	LYS	1	0.862	0.919	83.697	0.009	0.009	0.000	0.000	0.000	0.000
138	F	139	LEU	0	-0.034	-0.001	85.198	0.000	0.000	0.000	0.000	0.000	0.000
139	F	140	ARG	1	0.789	0.901	86.300	0.009	0.009	0.000	0.000	0.000	0.000
140	F	141	LEU	0	-0.074	-0.029	88.219	0.000	0.000	0.000	0.000	0.000	0.000
141	F	142	VAL	0	-0.046	-0.006	88.529	0.000	0.000	0.000	0.000	0.000	0.000
142	F	143	NME	0	-0.002	0.007	91.641	0.000	0.000	0.000	0.000	0.000	0.000
143	F	152	ACE	0	0.010	-0.007	97.958	0.000	0.000	0.000	0.000	0.000	0.000
144	F	153	ASP	-1	-0.801	-0.886	98.832	-0.005	-0.005	0.000	0.000	0.000	0.000
145	F	154	MET	0	-0.008	0.003	96.406	0.000	0.000	0.000	0.000	0.000	0.000
146	F	155	LEU	0	0.037	0.020	99.431	0.000	0.000	0.000	0.000	0.000	0.000
147	F	156	THR	0	0.010	-0.029	101.805	0.000	0.000	0.000	0.000	0.000	0.000
148	F	157	LEU	0	-0.037	-0.013	100.712	0.000	0.000	0.000	0.000	0.000	0.000
149	F	158	GLN	0	0.009	0.000	100.001	0.000	0.000	0.000	0.000	0.000	0.000
150	F	159	LYS	1	0.865	0.925	103.433	0.004	0.004	0.000	0.000	0.000	0.000
151	F	160	ASN	0	-0.041	-0.021	106.714	0.000	0.000	0.000	0.000	0.000	0.000
152	F	161	TYR	0	0.068	0.022	105.361	0.000	0.000	0.000	0.000	0.000	0.000
153	F	162	LYS	1	0.818	0.907	106.275	0.004	0.004	0.000	0.000	0.000	0.000
154	F	163	ASP	-1	-0.832	-0.916	107.997	-0.004	-0.004	0.000	0.000	0.000	0.000
155	F	164	ALA	0	-0.046	0.003	110.119	0.000	0.000	0.000	0.000	0.000	0.000
156	F	165	MET	0	-0.074	-0.027	108.595	0.000	0.000	0.000	0.000	0.000	0.000
157	F	166	NME	0	0.020	0.020	110.288	0.000	0.000	0.000	0.000	0.000	0.000
158	F	204	ACE	0	0.033	0.008	115.878	0.000	0.000	0.000	0.000	0.000	0.000
159	F	205	MET	0	0.047	0.008	113.004	0.000	0.000	0.000	0.000	0.000	0.000
160	F	206	THR	0	0.019	0.025	110.431	0.000	0.000	0.000	0.000	0.000	0.000
161	F	207	THR	0	0.075	0.038	108.464	0.000	0.000	0.000	0.000	0.000	0.000
162	F	208	TYR	0	0.022	0.005	107.866	0.000	0.000	0.000	0.000	0.000	0.000
163	F	209	THR	0	-0.047	-0.037	106.897	0.000	0.000	0.000	0.000	0.000	0.000
164	F	210	GLU	-1	-0.937	-0.979	104.111	-0.003	-0.003	0.000	0.000	0.000	0.000
165	F	211	MET	0	0.036	0.021	102.485	0.000	0.000	0.000	0.000	0.000	0.000
166	F	212	LYS	1	0.916	0.970	103.222	0.003	0.003	0.000	0.000	0.000	0.000
167	F	213	LYS	1	0.891	0.956	101.126	0.003	0.003	0.000	0.000	0.000	0.000
168	F	214	ALA	0	-0.022	-0.010	98.945	0.000	0.000	0.000	0.000	0.000	0.000
169	F	215	LEU	0	-0.033	-0.009	99.146	0.000	0.000	0.000	0.000	0.000	0.000
170	F	216	PRO	0	0.020	0.001	98.013	0.000	0.000	0.000	0.000	0.000	0.000
171	F	217	PRO	0	-0.033	-0.015	101.344	0.000	0.000	0.000	0.000	0.000	0.000
172	F	218	VAL	0	-0.010	-0.003	101.206	0.000	0.000	0.000	0.000	0.000	0.000
173	F	219	NME	0	0.025	0.018	101.950	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(F:2:ACE )