FMO DATABASE

FMODB ID: LJL39

Calculation Name: 7EQ4-A-Xray89

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 7EQ4

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-09-17

Reference: T. Ohyama, K. Kamisaka, C. Watanabe, T. Honma et. al., FMO-based interaction energy analysis of SARS-Cov-2 related protein and ligand complexes, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHLSideSolv
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	Waters within average of the temperature factors of receptor.
Procedure	Auto-FMO protocol ver. 1.20200406

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	132
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 16 beta / 20190613

Total energy (hartree)

FMO2-HF: Electronic energy	-952762.571835
FMO2-HF: Nuclear repulsion	907902.236654
FMO2-HF: Total energy	-44860.335181
FMO2-MP2: Total energy	-44992.872555

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:9:SER )

Summations of interaction energy for fragment #1(A:9:SER )

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.
-12.716	-10.008	0.342	-1.378	-1.674	0.009

Interaction energy analysis for fragmet #1(A:9:SER )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : 0.003

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	11	THR	0	0.074	0.030	3.795	0.078	1.661	-0.024	-0.745	-0.815	0.003
4	A	12	HIS	0	0.036	0.029	6.799	0.018	0.018	0.000	0.000	0.000	0.000
5	A	13	VAL	0	-0.022	-0.008	6.523	0.970	0.970	0.000	0.000	0.000	0.000
6	A	14	GLN	0	-0.022	-0.001	8.243	-0.577	-0.577	0.000	0.000	0.000	0.000
7	A	15	LEU	0	0.001	0.022	10.247	0.127	0.127	0.000	0.000	0.000	0.000
8	A	16	SER	0	0.001	-0.014	13.434	-0.154	-0.154	0.000	0.000	0.000	0.000
9	A	17	LEU	0	0.002	0.009	15.543	0.004	0.004	0.000	0.000	0.000	0.000
10	A	18	PRO	0	0.036	0.029	18.932	-0.050	-0.050	0.000	0.000	0.000	0.000
11	A	19	VAL	0	-0.003	-0.013	22.385	0.007	0.007	0.000	0.000	0.000	0.000
12	A	20	LEU	0	0.026	0.019	24.534	-0.026	-0.026	0.000	0.000	0.000	0.000
13	A	21	GLN	0	0.030	0.030	27.487	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	22	VAL	0	0.041	0.016	30.535	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	23	ARG	1	0.866	0.923	31.549	-0.180	-0.180	0.000	0.000	0.000	0.000
16	A	24	ASP	-1	-0.827	-0.884	30.876	0.229	0.229	0.000	0.000	0.000	0.000
17	A	25	VAL	0	-0.069	-0.020	27.145	0.004	0.004	0.000	0.000	0.000	0.000
18	A	26	LEU	0	-0.006	0.001	28.742	-0.022	-0.022	0.000	0.000	0.000	0.000
19	A	27	VAL	0	-0.003	0.007	25.504	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	28	ARG	1	0.806	0.898	26.455	-0.202	-0.202	0.000	0.000	0.000	0.000
21	A	29	GLY	0	0.090	0.044	25.404	0.001	0.001	0.000	0.000	0.000	0.000
22	A	30	PHE	0	-0.012	-0.024	19.307	0.016	0.016	0.000	0.000	0.000	0.000
23	A	31	GLY	0	0.012	0.010	22.754	0.004	0.004	0.000	0.000	0.000	0.000
24	A	32	ASP	-1	-0.852	-0.917	24.923	0.184	0.184	0.000	0.000	0.000	0.000
25	A	33	SER	0	-0.043	-0.022	24.567	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	34	VAL	0	-0.004	-0.009	22.144	0.029	0.029	0.000	0.000	0.000	0.000
27	A	35	GLU	-1	-0.912	-0.975	20.102	0.232	0.232	0.000	0.000	0.000	0.000
28	A	36	GLU	-1	-0.864	-0.917	19.276	0.279	0.279	0.000	0.000	0.000	0.000
29	A	37	VAL	0	0.007	0.017	19.889	0.054	0.054	0.000	0.000	0.000	0.000
30	A	38	LEU	0	-0.034	-0.021	16.990	0.080	0.080	0.000	0.000	0.000	0.000
31	A	39	SER	0	-0.033	-0.013	15.305	0.126	0.126	0.000	0.000	0.000	0.000
32	A	40	GLU	-1	-0.850	-0.925	15.161	0.538	0.538	0.000	0.000	0.000	0.000
33	A	41	ALA	0	0.018	0.022	16.464	0.075	0.075	0.000	0.000	0.000	0.000
34	A	42	ARG	1	0.832	0.898	10.757	-0.868	-0.868	0.000	0.000	0.000	0.000
35	A	43	GLN	0	-0.108	-0.062	11.727	0.232	0.232	0.000	0.000	0.000	0.000
36	A	44	HIS	0	0.114	0.058	13.058	0.093	0.093	0.000	0.000	0.000	0.000
37	A	45	LEU	0	-0.072	-0.037	12.409	0.073	0.073	0.000	0.000	0.000	0.000
38	A	46	LYS	1	0.825	0.928	7.574	-1.299	-1.299	0.000	0.000	0.000	0.000
39	A	47	ASP	-1	-0.879	-0.948	10.314	0.933	0.933	0.000	0.000	0.000	0.000
40	A	48	GLY	0	-0.094	-0.023	13.101	-0.102	-0.102	0.000	0.000	0.000	0.000
41	A	49	THR	0	0.005	0.004	15.034	-0.088	-0.088	0.000	0.000	0.000	0.000
42	A	50	CYS	0	0.003	0.012	16.674	-0.050	-0.050	0.000	0.000	0.000	0.000
43	A	51	GLY	0	0.031	0.011	18.455	0.027	0.027	0.000	0.000	0.000	0.000
44	A	52	LEU	0	-0.075	-0.023	21.008	0.025	0.025	0.000	0.000	0.000	0.000
45	A	53	VAL	0	0.001	0.013	22.802	-0.029	-0.029	0.000	0.000	0.000	0.000
46	A	54	GLU	-1	-0.890	-0.947	26.292	0.381	0.381	0.000	0.000	0.000	0.000
47	A	55	VAL	0	-0.001	-0.003	27.546	-0.020	-0.020	0.000	0.000	0.000	0.000
48	A	56	GLU	-1	-0.768	-0.870	30.079	0.202	0.202	0.000	0.000	0.000	0.000
49	A	57	LYS	1	0.833	0.883	33.812	-0.200	-0.200	0.000	0.000	0.000	0.000
50	A	58	GLY	0	0.021	0.013	36.779	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	59	VAL	0	-0.027	0.003	30.386	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	60	LEU	0	0.072	0.033	28.549	0.002	0.002	0.000	0.000	0.000	0.000
53	A	61	PRO	0	-0.027	-0.013	32.168	0.000	0.000	0.000	0.000	0.000	0.000
54	A	62	GLN	0	-0.083	-0.043	34.117	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	63	LEU	0	-0.029	-0.005	27.631	0.006	0.006	0.000	0.000	0.000	0.000
56	A	64	GLU	-1	-0.875	-0.939	28.918	0.213	0.213	0.000	0.000	0.000	0.000
57	A	65	GLN	0	-0.045	-0.004	28.241	0.028	0.028	0.000	0.000	0.000	0.000
58	A	66	PRO	0	0.042	0.006	25.199	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	67	TYR	0	-0.028	-0.003	25.667	0.015	0.015	0.000	0.000	0.000	0.000
60	A	68	VAL	0	0.027	0.013	18.782	0.007	0.007	0.000	0.000	0.000	0.000
61	A	69	PHE	0	-0.022	-0.009	22.144	0.015	0.015	0.000	0.000	0.000	0.000
62	A	70	ILE	0	0.009	0.013	17.273	0.057	0.057	0.000	0.000	0.000	0.000
63	A	71	LYS	1	0.891	0.934	19.665	-0.404	-0.404	0.000	0.000	0.000	0.000
64	A	72	ARG	1	0.831	0.910	19.576	-0.308	-0.308	0.000	0.000	0.000	0.000
65	A	73	SER	0	0.045	0.016	17.322	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	74	ASP	-1	-0.859	-0.929	19.071	0.444	0.444	0.000	0.000	0.000	0.000
67	A	75	ALA	0	0.019	0.002	21.362	0.000	0.000	0.000	0.000	0.000	0.000
68	A	76	ARG	1	0.850	0.923	18.381	-0.417	-0.417	0.000	0.000	0.000	0.000
69	A	77	NME	0	-0.016	0.003	18.821	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	79	ACE	0	0.026	0.001	16.672	0.006	0.006	0.000	0.000	0.000	0.000
71	A	80	HIS	0	0.013	-0.007	17.019	-0.041	-0.041	0.000	0.000	0.000	0.000
72	A	81	GLY	0	0.036	0.024	18.776	0.016	0.016	0.000	0.000	0.000	0.000
73	A	82	HIS	0	-0.047	-0.009	15.081	-0.048	-0.048	0.000	0.000	0.000	0.000
74	A	83	VAL	0	0.035	0.025	16.965	0.016	0.016	0.000	0.000	0.000	0.000
75	A	84	MET	0	-0.019	0.001	14.571	0.090	0.090	0.000	0.000	0.000	0.000
76	A	85	VAL	0	0.006	0.006	15.385	-0.111	-0.111	0.000	0.000	0.000	0.000
77	A	86	GLU	-1	-0.837	-0.890	14.861	0.701	0.701	0.000	0.000	0.000	0.000
78	A	87	LEU	0	0.012	0.007	14.363	-0.053	-0.053	0.000	0.000	0.000	0.000
79	A	88	VAL	0	-0.066	-0.025	17.603	-0.034	-0.034	0.000	0.000	0.000	0.000
80	A	89	ALA	0	0.048	0.038	20.967	0.006	0.006	0.000	0.000	0.000	0.000
81	A	90	GLU	-1	-0.907	-0.952	22.897	0.223	0.223	0.000	0.000	0.000	0.000
82	A	91	LEU	0	0.044	0.014	26.687	0.008	0.008	0.000	0.000	0.000	0.000
83	A	92	GLU	-1	-0.872	-0.928	29.222	0.148	0.148	0.000	0.000	0.000	0.000
84	A	93	GLY	0	-0.015	0.001	31.966	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	94	ILE	0	-0.059	-0.017	28.487	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	95	GLN	0	-0.056	-0.055	25.692	0.026	0.026	0.000	0.000	0.000	0.000
87	A	96	TYR	0	-0.007	0.003	22.663	-0.022	-0.022	0.000	0.000	0.000	0.000
88	A	97	GLY	0	0.030	0.003	21.050	0.045	0.045	0.000	0.000	0.000	0.000
89	A	98	ARG	1	0.936	0.959	21.711	-0.234	-0.234	0.000	0.000	0.000	0.000
90	A	99	SER	0	-0.019	-0.046	20.139	0.021	0.021	0.000	0.000	0.000	0.000
91	A	100	GLY	0	0.007	0.017	22.528	-0.041	-0.041	0.000	0.000	0.000	0.000
92	A	101	GLU	-1	-0.882	-0.939	24.515	0.334	0.334	0.000	0.000	0.000	0.000
93	A	102	THR	0	-0.005	-0.004	24.088	0.038	0.038	0.000	0.000	0.000	0.000
94	A	103	LEU	0	-0.034	-0.019	20.742	-0.019	-0.019	0.000	0.000	0.000	0.000
95	A	104	GLY	0	0.018	0.000	23.674	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	105	VAL	0	-0.029	-0.012	23.368	0.023	0.023	0.000	0.000	0.000	0.000
97	A	106	LEU	0	-0.029	-0.017	17.355	0.015	0.015	0.000	0.000	0.000	0.000
98	A	107	VAL	0	0.011	0.016	21.633	-0.041	-0.041	0.000	0.000	0.000	0.000
99	A	108	PRO	0	0.064	0.041	20.883	0.055	0.055	0.000	0.000	0.000	0.000
100	A	109	HIS	0	-0.105	-0.045	20.802	0.000	0.000	0.000	0.000	0.000	0.000
101	A	110	VAL	0	0.008	-0.013	21.944	0.013	0.013	0.000	0.000	0.000	0.000
102	A	111	GLY	0	0.019	0.016	24.425	-0.029	-0.029	0.000	0.000	0.000	0.000
103	A	112	GLU	-1	-0.732	-0.828	25.932	0.317	0.317	0.000	0.000	0.000	0.000
104	A	113	ILE	0	0.002	0.007	26.786	0.026	0.026	0.000	0.000	0.000	0.000
105	A	114	PRO	0	0.008	0.022	25.076	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	115	VAL	0	0.005	0.005	27.647	-0.022	-0.022	0.000	0.000	0.000	0.000
107	A	116	ALA	0	-0.038	-0.015	26.630	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	117	TYR	0	0.033	0.016	20.522	0.004	0.004	0.000	0.000	0.000	0.000
109	A	118	ARG	1	0.908	0.956	21.026	-0.480	-0.480	0.000	0.000	0.000	0.000
110	A	119	LYS	1	0.860	0.946	17.727	-0.539	-0.539	0.000	0.000	0.000	0.000
111	A	120	VAL	0	0.014	0.001	14.561	-0.067	-0.067	0.000	0.000	0.000	0.000
112	A	121	LEU	0	-0.035	-0.030	10.920	0.172	0.172	0.000	0.000	0.000	0.000
113	A	122	LEU	0	0.037	0.019	10.561	-0.165	-0.165	0.000	0.000	0.000	0.000
114	A	123	ARG	1	0.867	0.923	10.057	-0.140	-0.140	0.000	0.000	0.000	0.000
115	A	124	LYS	0	0.053	0.033	3.171	-13.339	-12.214	0.366	-0.633	-0.859	0.006
116	A	207	HOH	0	-0.044	-0.034	30.316	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	214	HOH	0	-0.040	-0.053	25.256	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	223	HOH	0	-0.057	-0.060	30.013	0.007	0.007	0.000	0.000	0.000	0.000
119	A	224	HOH	0	-0.033	-0.020	15.770	-0.022	-0.022	0.000	0.000	0.000	0.000
120	A	226	HOH	0	-0.001	-0.009	23.785	0.001	0.001	0.000	0.000	0.000	0.000
121	A	231	HOH	0	0.008	-0.008	13.378	-0.062	-0.062	0.000	0.000	0.000	0.000
122	A	233	HOH	0	0.017	0.001	28.528	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	236	HOH	0	0.000	-0.011	13.213	-0.053	-0.053	0.000	0.000	0.000	0.000
124	A	239	HOH	0	-0.020	-0.030	26.708	0.012	0.012	0.000	0.000	0.000	0.000
125	A	240	HOH	0	-0.016	-0.020	26.286	0.011	0.011	0.000	0.000	0.000	0.000
126	A	242	HOH	0	-0.017	-0.012	12.099	-0.092	-0.092	0.000	0.000	0.000	0.000
127	A	243	HOH	0	-0.025	-0.027	31.136	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	246	HOH	0	-0.027	-0.030	24.001	0.008	0.008	0.000	0.000	0.000	0.000
129	A	249	HOH	0	-0.050	-0.036	27.983	0.002	0.002	0.000	0.000	0.000	0.000
130	A	256	HOH	0	0.007	-0.007	13.782	-0.019	-0.019	0.000	0.000	0.000	0.000
131	A	257	HOH	0	-0.041	-0.025	20.315	-0.020	-0.020	0.000	0.000	0.000	0.000
132	A	267	HOH	0	0.009	-0.009	34.614	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:SER )