FMO DATABASE

FMODB ID: LNVK9

Calculation Name: 3EW7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EW7

Chain ID: A

ChEMBL ID:

UniProt ID: Q8Y8U8

Base Structure: X-ray

Registration Date: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

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. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	172
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1771816.476515
FMO2-HF: Nuclear repulsion	1706266.002901
FMO2-HF: Total energy	-65550.473615
FMO2-MP2: Total energy	-65744.420296

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:1:MET)

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

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.
-18.76	-12.258	17.083	-8.132	-15.45	-0.066

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.050 / q_NPA : -0.027

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	3	ILE	0	0.027	0.024	2.783	-1.288	1.816	0.362	-1.240	-2.226	-0.004
4	A	4	GLY	0	0.039	0.024	4.989	0.453	0.541	-0.001	-0.009	-0.077	0.000
5	A	5	ILE	0	-0.031	-0.025	8.569	0.083	0.083	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.030	0.019	11.067	0.116	0.116	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.074	0.023	14.315	-0.009	-0.009	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.028	-0.014	14.130	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.054	-0.029	15.720	0.027	0.027	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.023	0.019	18.952	0.033	0.033	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.934	0.959	18.727	0.319	0.319	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.070	0.013	16.298	-0.032	-0.032	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.076	0.036	13.980	-0.084	-0.084	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.049	-0.016	14.036	-0.100	-0.100	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.926	0.959	15.319	0.582	0.582	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.029	0.019	9.635	-0.095	-0.095	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.002	0.012	10.262	-0.291	-0.291	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.921	-0.967	10.641	-0.970	-0.970	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.859	-0.919	10.193	-1.329	-1.329	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.022	-0.022	6.954	-0.223	-0.223	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.849	0.905	6.764	0.273	0.273	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.044	-0.033	8.269	0.204	0.204	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.698	0.828	6.935	2.014	2.014	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.033	-0.012	6.042	-0.329	-0.329	0.000	0.000	0.000	0.000
25	A	25	HIS	0	-0.045	-0.008	2.213	-9.284	-8.840	8.109	-3.405	-5.148	-0.038
26	A	26	GLU	-1	-0.928	-0.965	3.349	2.177	2.896	0.005	-0.109	-0.615	0.000
27	A	27	VAL	0	-0.003	-0.003	5.484	-0.910	-0.910	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.019	-0.018	7.942	0.598	0.598	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.024	-0.011	10.559	-0.087	-0.087	0.000	0.000	0.000	0.000
30	A	30	ILE	0	0.015	0.011	11.433	0.109	0.109	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.027	-0.026	15.036	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	32	ARG	1	1.020	1.011	18.698	0.225	0.225	0.000	0.000	0.000	0.000
33	A	33	ASN	0	-0.039	-0.023	22.298	0.019	0.019	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.024	0.034	21.306	-0.028	-0.028	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.001	-0.004	22.300	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.900	0.950	22.318	0.334	0.334	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.034	0.017	16.094	0.021	0.021	0.000	0.000	0.000	0.000
38	A	38	THR	0	0.100	0.041	19.696	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	39	GLN	0	-0.032	-0.018	21.052	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.037	-0.027	19.327	0.026	0.026	0.000	0.000	0.000	0.000
41	A	41	HIS	0	0.002	0.013	14.782	-0.025	-0.025	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.832	0.912	17.227	0.264	0.264	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.809	-0.898	13.515	-0.440	-0.440	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.026	0.009	11.134	0.038	0.038	0.000	0.000	0.000	0.000
45	A	45	ASN	0	0.017	0.009	11.091	0.117	0.117	0.000	0.000	0.000	0.000
46	A	46	ILE	0	0.006	0.003	12.993	-0.118	-0.118	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.024	0.030	14.389	0.070	0.070	0.000	0.000	0.000	0.000
48	A	48	GLN	0	0.010	-0.012	16.306	-0.049	-0.049	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.906	0.945	18.479	0.130	0.130	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.834	-0.925	19.121	-0.225	-0.225	0.000	0.000	0.000	0.000
51	A	51	ILE	0	0.003	-0.001	17.479	0.014	0.014	0.000	0.000	0.000	0.000
52	A	52	PHE	0	-0.027	-0.020	19.534	0.022	0.022	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.916	-0.941	21.793	-0.086	-0.086	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.100	-0.038	15.376	0.013	0.013	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.049	-0.024	17.796	0.035	0.035	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.095	0.026	14.693	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.006	0.005	14.563	0.028	0.028	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.832	-0.919	14.220	-0.045	-0.045	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.006	-0.001	11.680	-0.094	-0.094	0.000	0.000	0.000	0.000
60	A	60	SER	0	-0.067	-0.040	9.904	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.931	-0.947	9.864	0.202	0.202	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.081	-0.054	6.051	-0.548	-0.548	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.001	-0.003	2.140	-2.447	-2.803	5.935	-1.824	-3.755	-0.011
64	A	64	VAL	0	-0.006	-0.014	2.933	-0.304	0.693	0.185	-0.179	-1.003	0.001
65	A	65	VAL	0	0.017	0.018	5.243	-0.651	-0.668	-0.001	-0.003	0.021	0.000
66	A	66	VAL	0	0.004	-0.006	7.246	0.108	0.108	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.875	-0.960	9.650	-0.316	-0.316	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.033	-0.022	13.355	0.017	0.017	0.000	0.000	0.000	0.000
69	A	69	TYR	0	0.045	0.026	15.155	0.022	0.022	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.024	0.000	18.352	0.008	0.008	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.105	-0.065	19.460	-0.020	-0.020	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.042	-0.042	22.713	0.006	0.006	0.000	0.000	0.000	0.000
73	A	73	PRO	0	0.035	-0.001	26.367	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.767	-0.873	27.582	-0.175	-0.175	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.871	-0.908	21.972	-0.283	-0.283	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.015	-0.009	24.608	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.993	-0.997	26.462	-0.116	-0.116	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.812	0.909	25.428	0.167	0.167	0.000	0.000	0.000	0.000
79	A	79	HIS	0	0.013	0.027	21.006	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.028	-0.022	22.162	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	THR	0	0.018	-0.002	23.764	0.012	0.012	0.000	0.000	0.000	0.000
82	A	82	SER	0	0.023	0.006	20.690	0.008	0.008	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.021	0.014	17.071	0.008	0.008	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.815	-0.880	19.728	-0.039	-0.039	0.000	0.000	0.000	0.000
85	A	85	HIS	0	-0.034	-0.017	20.014	0.031	0.031	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.035	0.012	15.008	0.023	0.023	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.029	-0.004	17.647	0.041	0.041	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.093	-0.048	19.138	0.036	0.036	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.027	-0.006	16.899	0.028	0.028	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.003	-0.017	13.032	0.031	0.031	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.140	-0.062	16.802	0.066	0.066	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.017	0.021	19.340	0.009	0.009	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.013	-0.002	13.489	0.068	0.068	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.019	-0.025	10.687	-0.052	-0.052	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.015	-0.015	10.126	0.179	0.179	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.012	0.032	7.650	0.275	0.275	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.787	0.883	5.271	0.122	0.122	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.002	-0.005	8.124	-0.248	-0.248	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.011	-0.009	7.459	0.040	0.040	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.007	-0.010	10.192	-0.065	-0.065	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.000	0.006	12.511	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.018	0.019	14.941	0.040	0.040	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.008	-0.043	18.511	-0.044	-0.044	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.030	-0.008	21.228	0.020	0.020	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.018	0.026	24.270	0.002	0.002	0.000	0.000	0.000	0.000
106	A	125	ALA	0	0.000	-0.010	29.839	0.003	0.003	0.000	0.000	0.000	0.000
107	A	126	PRO	0	-0.037	-0.007	26.035	-0.018	-0.018	0.000	0.000	0.000	0.000
108	A	127	TYR	0	0.002	-0.007	24.045	0.016	0.016	0.000	0.000	0.000	0.000
109	A	128	TYR	0	0.042	0.044	20.727	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	129	PRO	0	0.009	0.001	20.115	0.028	0.028	0.000	0.000	0.000	0.000
111	A	130	THR	0	0.026	0.025	23.226	0.002	0.002	0.000	0.000	0.000	0.000
112	A	131	ALA	0	0.060	0.018	25.592	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	132	ARG	1	0.997	0.980	27.161	0.108	0.108	0.000	0.000	0.000	0.000
114	A	133	ALA	0	-0.009	-0.008	25.240	0.008	0.008	0.000	0.000	0.000	0.000
115	A	134	GLN	0	0.046	0.032	21.594	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	135	ALA	0	-0.006	0.002	23.297	0.007	0.007	0.000	0.000	0.000	0.000
117	A	136	LYS	1	0.946	0.970	25.617	0.080	0.080	0.000	0.000	0.000	0.000
118	A	137	GLN	0	0.053	0.032	20.203	0.006	0.006	0.000	0.000	0.000	0.000
119	A	138	LEU	0	0.041	0.009	19.607	0.020	0.020	0.000	0.000	0.000	0.000
120	A	139	GLU	-1	-0.941	-0.965	22.264	-0.049	-0.049	0.000	0.000	0.000	0.000
121	A	140	HIS	1	0.779	0.849	23.284	0.072	0.072	0.000	0.000	0.000	0.000
122	A	141	LEU	0	0.010	0.013	17.461	0.016	0.016	0.000	0.000	0.000	0.000
123	A	142	LYS	1	0.949	0.975	20.761	0.097	0.097	0.000	0.000	0.000	0.000
124	A	143	SER	0	-0.085	-0.039	22.637	0.014	0.014	0.000	0.000	0.000	0.000
125	A	144	HIS	1	0.872	0.944	20.706	-0.035	-0.035	0.000	0.000	0.000	0.000
126	A	145	GLN	0	-0.008	0.005	19.179	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	146	ALA	0	0.005	-0.009	18.275	0.012	0.012	0.000	0.000	0.000	0.000
128	A	147	GLU	-1	-0.867	-0.920	19.040	0.132	0.132	0.000	0.000	0.000	0.000
129	A	148	PHE	0	0.051	0.015	14.249	0.008	0.008	0.000	0.000	0.000	0.000
130	A	149	SER	0	0.004	0.027	9.892	-0.096	-0.096	0.000	0.000	0.000	0.000
131	A	150	TRP	0	-0.043	-0.002	11.852	-0.068	-0.068	0.000	0.000	0.000	0.000
132	A	151	THR	0	0.020	0.008	10.465	0.039	0.039	0.000	0.000	0.000	0.000
133	A	152	TYR	0	-0.043	-0.002	12.458	-0.067	-0.067	0.000	0.000	0.000	0.000
134	A	153	ILE	0	0.037	0.013	11.952	0.023	0.023	0.000	0.000	0.000	0.000
135	A	154	SER	0	-0.002	-0.016	14.885	0.000	0.000	0.000	0.000	0.000	0.000
136	A	155	PRO	0	-0.011	-0.002	17.799	-0.019	-0.019	0.000	0.000	0.000	0.000
137	A	156	SER	0	0.022	0.010	19.331	0.028	0.028	0.000	0.000	0.000	0.000
138	A	157	ALA	0	-0.034	-0.015	21.671	0.029	0.029	0.000	0.000	0.000	0.000
139	A	158	MET	0	0.020	0.022	24.769	0.010	0.010	0.000	0.000	0.000	0.000
140	A	159	PHE	0	0.019	-0.007	19.862	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	160	GLU	-1	-0.920	-0.962	24.751	-0.193	-0.193	0.000	0.000	0.000	0.000
142	A	161	PRO	0	-0.100	-0.057	26.248	-0.018	-0.018	0.000	0.000	0.000	0.000
143	A	162	GLY	0	0.034	0.035	26.109	0.010	0.010	0.000	0.000	0.000	0.000
144	A	184	PHE	0	-0.039	-0.038	26.539	0.004	0.004	0.000	0.000	0.000	0.000
145	A	185	ILE	0	-0.042	-0.015	19.989	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	186	SER	0	0.038	0.051	21.399	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	187	MET	0	-0.056	-0.031	17.829	-0.034	-0.034	0.000	0.000	0.000	0.000
148	A	188	GLU	-1	-0.858	-0.955	16.850	-0.580	-0.580	0.000	0.000	0.000	0.000
149	A	189	ASP	-1	-0.807	-0.903	16.059	-0.557	-0.557	0.000	0.000	0.000	0.000
150	A	190	TYR	0	-0.040	-0.024	15.778	-0.054	-0.054	0.000	0.000	0.000	0.000
151	A	191	ALA	0	0.005	0.000	12.699	-0.064	-0.064	0.000	0.000	0.000	0.000
152	A	192	ILE	0	0.022	0.028	11.270	-0.222	-0.222	0.000	0.000	0.000	0.000
153	A	193	ALA	0	0.002	0.013	11.312	-0.087	-0.087	0.000	0.000	0.000	0.000
154	A	194	VAL	0	-0.022	-0.026	8.751	-0.069	-0.069	0.000	0.000	0.000	0.000
155	A	195	LEU	0	0.019	0.015	6.351	-0.201	-0.201	0.000	0.000	0.000	0.000
156	A	196	ASP	-1	-0.832	-0.888	6.496	-1.485	-1.485	0.000	0.000	0.000	0.000
157	A	197	GLU	-1	-0.737	-0.847	7.392	-0.467	-0.467	0.000	0.000	0.000	0.000
158	A	198	ILE	0	-0.040	-0.022	2.541	0.144	-0.260	2.118	-0.326	-1.387	-0.001
159	A	199	GLU	-1	-0.833	-0.916	2.788	-6.032	-4.205	0.372	-1.036	-1.163	-0.013
160	A	200	ARG	1	0.784	0.890	4.411	1.962	2.062	-0.001	-0.001	-0.097	0.000
161	A	201	PRO	0	-0.014	0.010	5.537	0.087	0.087	0.000	0.000	0.000	0.000
162	A	202	ASN	0	-0.082	-0.064	8.109	0.123	0.123	0.000	0.000	0.000	0.000
163	A	203	HIS	1	0.770	0.903	10.879	0.313	0.313	0.000	0.000	0.000	0.000
164	A	204	LEU	0	0.033	0.027	8.138	-0.030	-0.030	0.000	0.000	0.000	0.000
165	A	205	ASN	0	0.007	-0.019	11.733	0.052	0.052	0.000	0.000	0.000	0.000
166	A	206	GLU	-1	-0.880	-0.935	14.278	-0.080	-0.080	0.000	0.000	0.000	0.000
167	A	207	HIS	0	-0.056	-0.018	14.944	-0.060	-0.060	0.000	0.000	0.000	0.000
168	A	208	PHE	0	-0.028	-0.017	12.205	0.024	0.024	0.000	0.000	0.000	0.000
169	A	209	THR	0	0.018	0.007	16.773	-0.035	-0.035	0.000	0.000	0.000	0.000
170	A	210	VAL	0	-0.013	-0.005	15.535	0.008	0.008	0.000	0.000	0.000	0.000
171	A	211	ALA	0	0.013	-0.002	17.660	0.038	0.038	0.000	0.000	0.000	0.000
172	A	212	GLY	0	-0.009	0.006	20.046	-0.009	-0.009	0.000	0.000	0.000	0.000

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