FMO DATABASE

FMODB ID: N1V2Q

Calculation Name: 3R7G-A-Xray318

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3R7G

Chain ID: A

ChEMBL ID:

UniProt ID: Q9NZ56

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:

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	160
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1555325.6953
FMO2-HF: Nuclear repulsion	1491577.588872
FMO2-HF: Total energy	-63748.106428
FMO2-MP2: Total energy	-63928.741402

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:36:ACE )

Summations of interaction energy for fragment #1(A:36: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.
0.159	0.992	-0.005	-0.349	-0.48	0

Interaction energy analysis for fragmet #1(A:36:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / 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].
3	A	38	ASP	-1	-0.857	-0.919	3.853	0.244	1.006	-0.005	-0.332	-0.426
4	A	39	ALA	0	-0.020	-0.017	7.010	0.352	0.352	0.000	0.000	0.000
5	A	40	LEU	0	-0.004	0.014	8.366	-0.211	-0.211	0.000	0.000	0.000
6	A	41	SER	0	-0.052	-0.030	11.137	0.119	0.119	0.000	0.000	0.000
7	A	42	LEU	0	0.073	0.018	14.733	0.005	0.005	0.000	0.000	0.000
8	A	43	GLU	-1	-0.963	-0.990	17.340	-0.222	-0.222	0.000	0.000	0.000
9	A	44	GLU	-1	-0.808	-0.875	11.467	-0.692	-0.692	0.000	0.000	0.000
10	A	45	ILE	0	0.026	0.020	13.639	0.023	0.023	0.000	0.000	0.000
11	A	46	LEU	0	-0.003	0.000	15.310	0.030	0.030	0.000	0.000	0.000
12	A	47	ARG	1	0.918	0.962	16.719	0.213	0.213	0.000	0.000	0.000
13	A	48	LEU	0	-0.037	-0.016	11.302	0.013	0.013	0.000	0.000	0.000
14	A	49	TYR	0	0.004	0.001	15.017	0.036	0.036	0.000	0.000	0.000
15	A	50	ASN	0	-0.074	-0.029	18.350	0.014	0.014	0.000	0.000	0.000
16	A	51	GLN	0	-0.030	-0.013	21.256	0.016	0.016	0.000	0.000	0.000
17	A	52	PRO	0	-0.012	0.013	21.906	-0.014	-0.014	0.000	0.000	0.000
18	A	53	ILE	0	0.005	0.018	20.246	0.001	0.001	0.000	0.000	0.000
19	A	54	ASN	0	0.035	0.008	22.753	0.007	0.007	0.000	0.000	0.000
20	A	55	GLU	-1	-0.760	-0.900	25.040	-0.052	-0.052	0.000	0.000	0.000
21	A	56	GLU	-1	-0.780	-0.838	24.717	-0.048	-0.048	0.000	0.000	0.000
22	A	57	GLN	0	0.055	0.003	19.627	-0.009	-0.009	0.000	0.000	0.000
23	A	58	ALA	0	0.031	0.033	22.726	-0.012	-0.012	0.000	0.000	0.000
24	A	59	TRP	0	0.034	0.003	25.126	-0.007	-0.007	0.000	0.000	0.000
25	A	60	ALA	0	-0.001	-0.005	22.110	-0.002	-0.002	0.000	0.000	0.000
26	A	61	VAL	0	0.035	0.013	19.636	-0.009	-0.009	0.000	0.000	0.000
27	A	62	CYS	0	-0.040	0.005	22.157	-0.006	-0.006	0.000	0.000	0.000
28	A	63	TYR	0	0.020	0.000	24.866	0.001	0.001	0.000	0.000	0.000
29	A	64	GLN	0	-0.020	-0.031	19.655	0.011	0.011	0.000	0.000	0.000
30	A	65	CYS	0	-0.034	0.002	22.355	-0.009	-0.009	0.000	0.000	0.000
31	A	66	CYS	0	-0.008	-0.004	23.182	0.003	0.003	0.000	0.000	0.000
32	A	67	GLY	0	0.011	-0.001	25.175	0.006	0.006	0.000	0.000	0.000
33	A	68	SER	0	-0.024	-0.053	20.883	0.008	0.008	0.000	0.000	0.000
34	A	69	LEU	0	-0.012	0.003	23.567	0.003	0.003	0.000	0.000	0.000
35	A	70	ARG	1	0.932	0.976	26.299	0.071	0.071	0.000	0.000	0.000
36	A	71	ALA	0	-0.080	-0.049	24.858	0.007	0.007	0.000	0.000	0.000
37	A	72	ALA	0	0.029	0.012	24.970	0.004	0.004	0.000	0.000	0.000
38	A	73	ALA	0	0.037	0.019	26.825	0.004	0.004	0.000	0.000	0.000
39	A	74	ARG	1	0.922	0.963	27.682	0.075	0.075	0.000	0.000	0.000
40	A	75	ARG	1	0.880	0.943	27.640	0.073	0.073	0.000	0.000	0.000
41	A	76	ARG	1	0.922	0.962	30.343	0.058	0.058	0.000	0.000	0.000
42	A	77	GLN	0	0.031	0.023	25.881	-0.007	-0.007	0.000	0.000	0.000
43	A	78	PRO	0	-0.007	-0.006	27.866	0.005	0.005	0.000	0.000	0.000
44	A	79	ARG	1	0.868	0.937	28.271	0.070	0.070	0.000	0.000	0.000
45	A	80	HIS	0	0.040	0.015	25.779	0.004	0.004	0.000	0.000	0.000
46	A	81	ARG	1	0.864	0.928	27.892	0.084	0.084	0.000	0.000	0.000
47	A	82	VAL	0	-0.006	-0.005	23.893	-0.012	-0.012	0.000	0.000	0.000
48	A	83	ARG	1	0.955	0.965	25.948	0.119	0.119	0.000	0.000	0.000
49	A	84	SER	0	0.054	0.023	22.782	0.002	0.002	0.000	0.000	0.000
50	A	85	ALA	0	0.094	0.041	20.504	-0.008	-0.008	0.000	0.000	0.000
51	A	86	ALA	0	0.047	0.036	18.216	-0.024	-0.024	0.000	0.000	0.000
52	A	87	GLN	0	-0.038	-0.034	17.891	-0.030	-0.030	0.000	0.000	0.000
53	A	88	ILE	0	0.012	0.018	18.636	-0.005	-0.005	0.000	0.000	0.000
54	A	89	ARG	1	0.875	0.946	13.910	0.366	0.366	0.000	0.000	0.000
55	A	90	VAL	0	0.059	0.031	13.740	0.046	0.046	0.000	0.000	0.000
56	A	91	TRP	0	-0.008	-0.026	10.714	-0.137	-0.137	0.000	0.000	0.000
57	A	92	ARG	1	0.910	0.958	4.097	0.235	0.306	0.000	-0.017	-0.054
58	A	93	ASP	-1	-0.895	-0.959	10.492	-0.099	-0.099	0.000	0.000	0.000
59	A	94	GLY	0	0.012	0.002	13.787	0.034	0.034	0.000	0.000	0.000
60	A	95	ALA	0	-0.006	0.022	15.714	0.015	0.015	0.000	0.000	0.000
61	A	96	VAL	0	0.045	0.013	16.078	-0.035	-0.035	0.000	0.000	0.000
62	A	97	THR	0	-0.008	0.039	17.163	0.018	0.018	0.000	0.000	0.000
63	A	98	LEU	0	-0.016	-0.003	18.956	-0.014	-0.014	0.000	0.000	0.000
64	A	99	ALA	0	-0.045	-0.016	18.059	0.003	0.003	0.000	0.000	0.000
65	A	100	PRO	0	0.023	0.000	20.186	0.016	0.016	0.000	0.000	0.000
66	A	101	ALA	0	-0.001	-0.006	21.969	-0.018	-0.018	0.000	0.000	0.000
67	A	102	ALA	0	-0.002	-0.009	21.938	0.005	0.005	0.000	0.000	0.000
68	A	103	ASP	-1	-0.919	-0.949	23.523	-0.139	-0.139	0.000	0.000	0.000
69	A	104	NME	0	-0.077	-0.027	26.408	0.013	0.013	0.000	0.000	0.000
70	A	118	ACE	0	0.029	0.007	37.300	0.000	0.000	0.000	0.000	0.000
71	A	119	GLN	0	-0.035	-0.020	36.717	0.000	0.000	0.000	0.000	0.000
72	A	120	CYS	0	0.025	0.015	32.774	-0.003	-0.003	0.000	0.000	0.000
73	A	121	MET	0	0.006	0.014	34.988	0.000	0.000	0.000	0.000	0.000
74	A	122	GLU	-1	-0.877	-0.941	33.259	-0.074	-0.074	0.000	0.000	0.000
75	A	123	THR	0	0.063	0.006	33.424	-0.005	-0.005	0.000	0.000	0.000
76	A	124	GLU	-1	-0.709	-0.844	34.450	-0.074	-0.074	0.000	0.000	0.000
77	A	125	VAL	0	-0.066	-0.028	28.275	-0.005	-0.005	0.000	0.000	0.000
78	A	126	ILE	0	-0.025	-0.011	29.939	-0.006	-0.006	0.000	0.000	0.000
79	A	127	GLU	-1	-0.830	-0.880	31.243	-0.071	-0.071	0.000	0.000	0.000
80	A	128	SER	0	-0.057	-0.026	29.597	-0.005	-0.005	0.000	0.000	0.000
81	A	129	LEU	0	-0.008	-0.017	24.692	-0.008	-0.008	0.000	0.000	0.000
82	A	130	GLY	0	0.043	0.014	27.742	-0.003	-0.003	0.000	0.000	0.000
83	A	131	ILE	0	0.017	0.010	30.140	0.000	0.000	0.000	0.000	0.000
84	A	132	ILE	0	-0.058	-0.025	23.884	-0.003	-0.003	0.000	0.000	0.000
85	A	133	ILE	0	-0.016	-0.021	23.663	-0.006	-0.006	0.000	0.000	0.000
86	A	134	TYR	0	0.060	0.037	26.427	-0.002	-0.002	0.000	0.000	0.000
87	A	135	LYS	1	0.979	0.974	26.991	0.092	0.092	0.000	0.000	0.000
88	A	136	ALA	0	-0.041	-0.012	22.852	-0.002	-0.002	0.000	0.000	0.000
89	A	137	LEU	0	-0.053	-0.029	24.687	0.002	0.002	0.000	0.000	0.000
90	A	138	ASP	-1	-0.874	-0.936	27.152	-0.064	-0.064	0.000	0.000	0.000
91	A	139	TYR	0	-0.032	-0.013	22.160	-0.002	-0.002	0.000	0.000	0.000
92	A	140	GLY	0	-0.023	-0.018	26.388	0.004	0.004	0.000	0.000	0.000
93	A	141	LEU	0	-0.016	0.015	27.743	0.006	0.006	0.000	0.000	0.000
94	A	142	LYS	1	0.878	0.930	31.268	0.037	0.037	0.000	0.000	0.000
95	A	143	GLU	-1	-0.902	-0.962	34.370	-0.057	-0.057	0.000	0.000	0.000
96	A	144	ASN	0	-0.082	-0.034	36.297	0.000	0.000	0.000	0.000	0.000
97	A	145	GLU	-1	-0.953	-0.975	34.129	-0.041	-0.041	0.000	0.000	0.000
98	A	146	GLU	-1	-0.882	-0.936	35.220	-0.048	-0.048	0.000	0.000	0.000
99	A	147	ARG	1	0.804	0.902	26.719	0.064	0.064	0.000	0.000	0.000
100	A	148	GLU	-1	-0.921	-0.951	33.930	-0.031	-0.031	0.000	0.000	0.000
101	A	149	LEU	0	-0.061	-0.031	31.159	-0.001	-0.001	0.000	0.000	0.000
102	A	150	SER	0	-0.016	-0.018	33.337	0.004	0.004	0.000	0.000	0.000
103	A	151	PRO	0	0.101	0.027	35.723	-0.003	-0.003	0.000	0.000	0.000
104	A	152	PRO	0	-0.044	-0.025	35.323	-0.002	-0.002	0.000	0.000	0.000
105	A	153	LEU	0	-0.008	-0.005	29.618	-0.003	-0.003	0.000	0.000	0.000
106	A	154	GLU	-1	-0.876	-0.936	33.610	-0.046	-0.046	0.000	0.000	0.000
107	A	155	GLN	0	0.024	0.010	35.781	-0.002	-0.002	0.000	0.000	0.000
108	A	156	LEU	0	-0.041	-0.004	30.396	-0.002	-0.002	0.000	0.000	0.000
109	A	157	ILE	0	-0.015	-0.023	30.152	-0.004	-0.004	0.000	0.000	0.000
110	A	158	ASP	-1	-0.797	-0.867	33.764	-0.049	-0.049	0.000	0.000	0.000
111	A	159	HIS	0	-0.092	-0.061	37.256	0.002	0.002	0.000	0.000	0.000
112	A	160	MET	0	-0.124	-0.072	29.187	-0.002	-0.002	0.000	0.000	0.000
113	A	161	ALA	0	-0.021	-0.017	34.231	-0.003	-0.003	0.000	0.000	0.000
114	A	162	ASN	0	-0.117	-0.060	35.642	0.003	0.003	0.000	0.000	0.000
115	A	163	THR	0	-0.026	-0.041	38.128	0.000	0.000	0.000	0.000	0.000
116	A	164	VAL	0	-0.016	0.011	40.412	0.002	0.002	0.000	0.000	0.000
117	A	165	GLU	-1	-0.953	-0.969	42.670	-0.036	-0.036	0.000	0.000	0.000
118	A	166	NME	0	-0.071	-0.034	46.277	0.001	0.001	0.000	0.000	0.000
119	A	191	ACE	0	0.014	-0.001	42.289	0.000	0.000	0.000	0.000	0.000
120	A	192	ALA	0	0.029	0.000	41.444	0.000	0.000	0.000	0.000	0.000
121	A	193	ILE	0	0.001	0.021	34.830	0.000	0.000	0.000	0.000	0.000
122	A	194	ARG	1	0.959	0.973	38.228	0.042	0.042	0.000	0.000	0.000
123	A	195	SER	0	-0.071	-0.038	35.362	0.000	0.000	0.000	0.000	0.000
124	A	196	TYR	0	0.078	0.015	30.054	0.001	0.001	0.000	0.000	0.000
125	A	197	ARG	1	0.882	0.934	31.747	0.049	0.049	0.000	0.000	0.000
126	A	198	ASP	-1	-0.849	-0.921	33.603	-0.046	-0.046	0.000	0.000	0.000
127	A	199	VAL	0	0.078	0.038	30.043	0.003	0.003	0.000	0.000	0.000
128	A	200	MET	0	-0.044	-0.018	27.540	0.001	0.001	0.000	0.000	0.000
129	A	201	LYS	1	0.931	0.972	31.131	0.041	0.041	0.000	0.000	0.000
130	A	202	LEU	0	0.044	0.029	34.011	0.003	0.003	0.000	0.000	0.000
131	A	203	CYS	0	-0.027	0.002	29.013	0.000	0.000	0.000	0.000	0.000
132	A	204	ALA	0	-0.007	-0.003	31.172	0.002	0.002	0.000	0.000	0.000
133	A	205	ALA	0	-0.001	0.005	32.123	0.003	0.003	0.000	0.000	0.000
134	A	206	HIS	1	0.814	0.899	29.551	0.043	0.043	0.000	0.000	0.000
135	A	207	LEU	0	-0.021	0.001	28.683	0.002	0.002	0.000	0.000	0.000
136	A	208	PRO	0	0.000	0.004	32.758	0.001	0.001	0.000	0.000	0.000
137	A	209	THR	0	0.005	0.006	33.767	0.001	0.001	0.000	0.000	0.000
138	A	210	GLU	-1	-0.899	-0.943	32.948	-0.032	-0.032	0.000	0.000	0.000
139	A	211	SER	0	-0.031	-0.030	32.374	-0.003	-0.003	0.000	0.000	0.000
140	A	212	ASP	-1	-0.897	-0.947	29.192	-0.015	-0.015	0.000	0.000	0.000
141	A	213	ALA	0	-0.029	-0.016	27.783	-0.003	-0.003	0.000	0.000	0.000
142	A	214	PRO	0	-0.062	-0.033	25.750	-0.006	-0.006	0.000	0.000	0.000
143	A	215	ASN	0	0.037	0.006	23.701	-0.008	-0.008	0.000	0.000	0.000
144	A	216	HIS	0	-0.039	-0.035	23.003	0.003	0.003	0.000	0.000	0.000
145	A	217	TYR	0	0.016	-0.024	22.967	-0.004	-0.004	0.000	0.000	0.000
146	A	218	GLN	0	-0.045	-0.018	17.642	-0.001	-0.001	0.000	0.000	0.000
147	A	219	ALA	0	-0.041	-0.025	18.401	-0.009	-0.009	0.000	0.000	0.000
148	A	220	VAL	0	0.014	0.010	18.551	0.000	0.000	0.000	0.000	0.000
149	A	221	CYS	0	-0.035	-0.009	16.928	-0.009	-0.009	0.000	0.000	0.000
150	A	222	ARG	1	0.951	0.978	14.007	-0.002	-0.002	0.000	0.000	0.000
151	A	223	ALA	0	-0.005	0.000	13.651	0.000	0.000	0.000	0.000	0.000
152	A	224	LEU	0	0.019	0.021	14.776	-0.001	-0.001	0.000	0.000	0.000
153	A	225	PHE	0	-0.027	-0.014	6.680	-0.005	-0.005	0.000	0.000	0.000
154	A	226	ALA	0	-0.032	-0.026	9.953	-0.029	-0.029	0.000	0.000	0.000
155	A	227	GLU	-1	-0.873	-0.933	10.736	0.008	0.008	0.000	0.000	0.000
156	A	228	THR	0	-0.048	-0.037	11.362	0.008	0.008	0.000	0.000	0.000
157	A	229	MET	0	-0.098	-0.059	5.906	-0.271	-0.271	0.000	0.000	0.000
158	A	230	GLU	-1	-0.969	-0.960	8.142	0.233	0.233	0.000	0.000	0.000
159	A	231	LEU	0	-0.067	-0.020	10.627	0.031	0.031	0.000	0.000	0.000
160	A	232	NME	0	-0.025	-0.003	10.710	-0.037	-0.037	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:36:ACE )