FMO DATABASE

FMODB ID: R95L8

Calculation Name: 3EJC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EJC

Chain ID: A

ChEMBL ID:

UniProt ID: Q9G096

Base Structure: X-ray

Registration Date: 2023-06-21

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	163
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1171609.908752
FMO2-HF: Nuclear repulsion	1111059.897592
FMO2-HF: Total energy	-60550.011161
FMO2-MP2: Total energy	-60725.528358

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:2:ALA)

Summations of interaction energy for fragment #1(A:2: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.
-16.675	-9.986	10.02	-7.122	-9.584	-0.068

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : 0.007

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	4	ILE	0	-0.002	0.010	2.866	-0.863	1.057	0.103	-0.784	-1.238	0.003
4	A	5	LYS	1	0.805	0.886	5.496	-0.335	-0.335	0.000	0.000	0.000	0.000
5	A	6	LYS	1	0.943	0.963	9.233	-0.258	-0.258	0.000	0.000	0.000	0.000
6	A	7	VAL	0	0.090	0.041	11.179	-0.068	-0.068	0.000	0.000	0.000	0.000
7	A	8	TYR	0	-0.045	-0.030	13.526	-0.002	-0.002	0.000	0.000	0.000	0.000
8	A	9	ARG	1	1.000	0.977	17.225	-0.171	-0.171	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.002	0.006	20.771	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	11	MET	0	-0.023	0.044	14.856	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.942	0.969	19.435	-0.058	-0.058	0.000	0.000	0.000	0.000
12	A	13	ASN	0	-0.027	-0.034	17.158	0.019	0.019	0.000	0.000	0.000	0.000
13	A	14	GLY	0	0.044	0.006	16.034	0.012	0.012	0.000	0.000	0.000	0.000
14	A	15	ALA	0	0.035	0.010	14.825	0.036	0.036	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.849	-0.906	13.525	0.100	0.100	0.000	0.000	0.000	0.000
16	A	17	THR	0	-0.016	-0.005	11.140	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	18	ILE	0	-0.014	-0.013	10.033	0.077	0.077	0.000	0.000	0.000	0.000
18	A	19	ASN	0	-0.063	-0.037	9.945	0.115	0.115	0.000	0.000	0.000	0.000
19	A	20	ASP	-1	-0.783	-0.881	8.158	0.149	0.149	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.847	-0.927	5.722	0.742	0.742	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.037	-0.028	5.044	0.364	0.438	-0.001	-0.001	-0.072	0.000
22	A	23	GLU	-1	-0.879	-0.933	6.976	0.177	0.177	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.011	0.001	2.296	-0.388	-0.347	0.926	-0.274	-0.693	0.000
24	A	25	ILE	0	-0.037	-0.032	2.669	-2.322	-0.833	2.132	-1.292	-2.328	-0.010
25	A	26	ASN	0	-0.015	-0.017	3.555	-0.562	-0.749	0.016	0.310	-0.139	0.000
26	A	27	SER	0	0.024	0.018	4.817	-0.114	-0.114	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.857	-0.939	2.106	-14.535	-11.232	6.846	-5.069	-5.079	-0.061
28	A	29	LEU	0	-0.046	-0.002	5.044	0.156	0.162	-0.001	-0.003	-0.002	0.000
29	A	30	THR	0	-0.087	-0.039	7.973	0.041	0.041	0.000	0.000	0.000	0.000
30	A	31	SER	0	-0.037	-0.023	8.490	0.035	0.035	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.047	0.034	7.556	-0.140	-0.140	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.069	0.032	4.679	-0.141	-0.098	-0.001	-0.009	-0.033	0.000
33	A	34	ASN	0	-0.078	-0.047	4.871	0.601	0.601	0.000	0.000	0.000	0.000
34	A	35	VAL	0	-0.027	-0.002	5.610	0.337	0.337	0.000	0.000	0.000	0.000
35	A	36	VAL	0	-0.023	-0.003	8.308	-0.028	-0.028	0.000	0.000	0.000	0.000
36	A	37	HIS	1	0.741	0.842	8.473	0.651	0.651	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.919	0.949	13.302	0.021	0.021	0.000	0.000	0.000	0.000
38	A	39	THR	0	0.011	0.008	15.335	0.030	0.030	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.014	0.006	15.488	-0.031	-0.031	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.917	-0.939	16.884	-0.184	-0.184	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.790	-0.885	11.956	-0.486	-0.486	0.000	0.000	0.000	0.000
42	A	43	THR	0	-0.047	-0.019	14.927	0.055	0.055	0.000	0.000	0.000	0.000
43	A	44	ILE	0	0.008	0.001	14.296	-0.047	-0.047	0.000	0.000	0.000	0.000
44	A	45	ALA	0	0.039	0.029	14.963	0.038	0.038	0.000	0.000	0.000	0.000
45	A	46	GLY	0	0.004	-0.018	16.020	0.001	0.001	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.947	0.971	18.188	0.041	0.041	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.928	0.975	14.694	0.178	0.178	0.000	0.000	0.000	0.000
48	A	49	THR	0	0.003	-0.005	20.446	0.000	0.000	0.000	0.000	0.000	0.000
49	A	50	PHE	0	0.012	0.006	20.194	0.008	0.008	0.000	0.000	0.000	0.000
50	A	51	THR	0	0.004	-0.010	24.203	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.015	0.024	25.797	0.004	0.004	0.000	0.000	0.000	0.000
52	A	53	ASN	0	0.001	-0.002	27.432	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	54	VAL	0	-0.020	-0.011	24.807	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.885	-0.929	26.841	-0.027	-0.027	0.000	0.000	0.000	0.000
55	A	56	VAL	0	-0.059	-0.031	26.545	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	57	ASN	0	-0.017	-0.026	28.026	0.005	0.005	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.006	0.022	28.147	0.001	0.001	0.000	0.000	0.000	0.000
58	A	59	SER	0	-0.017	-0.013	28.317	0.004	0.004	0.000	0.000	0.000	0.000
59	A	60	LEU	0	0.042	0.024	27.375	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	61	THR	0	-0.022	-0.012	27.798	0.006	0.006	0.000	0.000	0.000	0.000
61	A	62	LEU	0	0.008	0.004	27.966	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	63	PRO	0	0.013	-0.012	28.905	0.000	0.000	0.000	0.000	0.000	0.000
63	A	64	THR	0	0.000	-0.007	31.208	0.008	0.008	0.000	0.000	0.000	0.000
64	A	65	LYS	1	0.840	0.919	34.505	0.059	0.059	0.000	0.000	0.000	0.000
65	A	66	SER	0	0.018	0.004	37.368	0.002	0.002	0.000	0.000	0.000	0.000
66	A	67	TRP	0	0.010	0.000	40.992	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	68	SER	0	-0.011	-0.017	44.227	0.002	0.002	0.000	0.000	0.000	0.000
68	A	69	GLY	0	0.023	0.023	47.933	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.857	-0.909	50.997	-0.027	-0.027	0.000	0.000	0.000	0.000
70	A	71	LEU	0	0.049	0.016	51.436	0.000	0.000	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.066	0.018	54.904	0.000	0.000	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.019	0.012	58.641	0.000	0.000	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.023	0.025	59.905	0.001	0.001	0.000	0.000	0.000	0.000
74	A	75	ILE	0	-0.026	-0.010	55.709	0.000	0.000	0.000	0.000	0.000	0.000
75	A	76	ILE	0	-0.021	-0.023	52.166	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	77	LEU	0	-0.034	-0.002	48.902	0.001	0.001	0.000	0.000	0.000	0.000
77	A	78	SER	0	0.021	0.011	47.362	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.017	-0.012	43.780	0.001	0.001	0.000	0.000	0.000	0.000
79	A	80	ARG	1	0.848	0.888	38.389	0.049	0.049	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.908	0.972	34.530	0.064	0.064	0.000	0.000	0.000	0.000
81	A	82	LYS	1	0.881	0.913	35.108	0.049	0.049	0.000	0.000	0.000	0.000
82	A	83	GLY	0	0.023	0.018	32.727	0.003	0.003	0.000	0.000	0.000	0.000
83	A	84	THR	0	-0.030	-0.010	33.612	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	85	THR	0	0.017	0.017	36.083	0.005	0.005	0.000	0.000	0.000	0.000
85	A	86	VAL	0	-0.022	-0.003	38.674	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.728	-0.829	40.003	-0.045	-0.045	0.000	0.000	0.000	0.000
87	A	88	TYR	0	0.003	-0.003	43.281	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	89	SER	0	-0.018	-0.026	46.742	0.001	0.001	0.000	0.000	0.000	0.000
89	A	90	ILE	0	0.006	0.012	49.668	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.026	0.004	53.105	0.001	0.001	0.000	0.000	0.000	0.000
91	A	92	GLY	0	0.025	0.028	55.325	0.000	0.000	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.783	-0.862	57.953	-0.023	-0.023	0.000	0.000	0.000	0.000
93	A	94	ILE	0	-0.042	-0.009	61.601	0.000	0.000	0.000	0.000	0.000	0.000
94	A	95	SER	0	-0.003	-0.014	63.047	0.001	0.001	0.000	0.000	0.000	0.000
95	A	96	SER	0	-0.020	-0.014	65.082	0.000	0.000	0.000	0.000	0.000	0.000
96	A	97	SER	0	-0.015	-0.020	66.441	0.000	0.000	0.000	0.000	0.000	0.000
97	A	98	ILE	0	0.009	0.029	61.548	0.000	0.000	0.000	0.000	0.000	0.000
98	A	99	LEU	0	0.004	-0.006	65.429	0.001	0.001	0.000	0.000	0.000	0.000
99	A	100	ALA	0	0.031	0.025	64.970	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	101	ASN	0	0.002	-0.003	62.370	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	SER	0	-0.030	-0.009	62.652	0.000	0.000	0.000	0.000	0.000	0.000
102	A	103	ASN	0	0.005	-0.015	58.292	0.000	0.000	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.030	-0.012	56.294	0.000	0.000	0.000	0.000	0.000	0.000
104	A	105	VAL	0	-0.021	-0.026	56.454	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	106	ASN	0	-0.062	-0.016	56.896	0.000	0.000	0.000	0.000	0.000	0.000
106	A	107	ARG	1	0.880	0.922	51.221	0.033	0.033	0.000	0.000	0.000	0.000
107	A	108	SER	0	0.007	0.015	50.273	0.001	0.001	0.000	0.000	0.000	0.000
108	A	109	VAL	0	-0.009	-0.011	45.616	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	110	PRO	0	0.013	0.009	43.247	0.000	0.000	0.000	0.000	0.000	0.000
110	A	111	ASN	0	0.077	0.024	41.812	0.001	0.001	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.811	-0.889	37.989	-0.055	-0.055	0.000	0.000	0.000	0.000
112	A	113	PHE	0	-0.079	-0.052	39.458	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	114	CYS	0	-0.032	0.018	42.030	0.003	0.003	0.000	0.000	0.000	0.000
114	A	115	PRO	0	-0.006	0.016	42.418	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	116	ARG	1	0.866	0.921	39.084	0.033	0.033	0.000	0.000	0.000	0.000
116	A	117	ASN	0	-0.031	-0.032	44.040	0.000	0.000	0.000	0.000	0.000	0.000
117	A	118	ARG	1	0.831	0.903	47.515	0.020	0.020	0.000	0.000	0.000	0.000
118	A	119	CYS	0	-0.039	0.001	47.181	0.000	0.000	0.000	0.000	0.000	0.000
119	A	120	SER	0	-0.004	-0.020	49.898	0.000	0.000	0.000	0.000	0.000	0.000
120	A	121	LEU	0	-0.053	-0.029	48.880	0.000	0.000	0.000	0.000	0.000	0.000
121	A	122	VAL	0	0.014	0.000	52.696	0.000	0.000	0.000	0.000	0.000	0.000
122	A	123	GLY	0	-0.006	-0.006	54.674	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	124	HIS	0	-0.057	-0.036	57.047	0.000	0.000	0.000	0.000	0.000	0.000
124	A	125	MET	0	-0.015	0.004	59.889	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	126	VAL	0	0.027	-0.007	61.074	0.001	0.001	0.000	0.000	0.000	0.000
126	A	127	GLY	0	-0.008	0.000	63.416	0.000	0.000	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.014	0.016	66.140	0.001	0.001	0.000	0.000	0.000	0.000
128	A	129	TRP	0	0.003	0.004	65.252	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	130	ASN	0	-0.024	-0.004	65.573	0.001	0.001	0.000	0.000	0.000	0.000
130	A	131	ALA	0	0.037	0.019	60.779	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	132	PHE	0	-0.046	-0.012	56.920	0.000	0.000	0.000	0.000	0.000	0.000
132	A	133	HIS	0	0.013	0.001	55.815	0.000	0.000	0.000	0.000	0.000	0.000
133	A	134	ILE	0	-0.002	0.009	53.992	0.000	0.000	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.739	-0.838	53.463	-0.022	-0.022	0.000	0.000	0.000	0.000
135	A	136	ILE	0	0.004	-0.005	47.817	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	137	PRO	0	-0.010	0.000	49.688	0.000	0.000	0.000	0.000	0.000	0.000
137	A	138	SER	0	0.046	0.014	46.132	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	139	SER	0	0.002	-0.006	46.613	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	140	GLY	0	0.064	0.027	48.668	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	141	VAL	0	-0.048	-0.018	49.303	0.000	0.000	0.000	0.000	0.000	0.000
141	A	142	CYS	0	-0.022	-0.001	51.728	0.001	0.001	0.000	0.000	0.000	0.000
142	A	143	GLN	0	0.032	0.011	54.076	0.000	0.000	0.000	0.000	0.000	0.000
143	A	144	TRP	0	-0.023	-0.017	57.314	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	145	PHE	0	-0.007	-0.010	57.705	0.001	0.001	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.017	0.030	61.234	0.001	0.001	0.000	0.000	0.000	0.000
146	A	147	PRO	0	0.004	0.000	63.556	0.000	0.000	0.000	0.000	0.000	0.000
147	A	148	THR	0	0.007	-0.016	66.272	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.000	0.013	65.612	0.001	0.001	0.000	0.000	0.000	0.000
149	A	150	SER	0	0.003	-0.002	67.160	0.000	0.000	0.000	0.000	0.000	0.000
150	A	151	SER	0	0.000	0.012	67.045	0.000	0.000	0.000	0.000	0.000	0.000
151	A	152	GLY	0	0.039	0.019	65.626	0.000	0.000	0.000	0.000	0.000	0.000
152	A	153	THR	0	-0.036	-0.044	60.654	0.000	0.000	0.000	0.000	0.000	0.000
153	A	154	PRO	0	-0.005	0.005	58.320	0.000	0.000	0.000	0.000	0.000	0.000
154	A	155	ARG	1	0.793	0.871	55.932	0.024	0.024	0.000	0.000	0.000	0.000
155	A	156	GLY	0	0.079	0.030	53.868	0.001	0.001	0.000	0.000	0.000	0.000
156	A	157	THR	0	-0.026	-0.006	47.701	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	158	GLY	0	0.025	0.018	47.622	0.002	0.002	0.000	0.000	0.000	0.000
158	A	159	THR	0	-0.054	-0.032	42.435	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	160	TYR	0	0.021	0.001	43.953	0.002	0.002	0.000	0.000	0.000	0.000
160	A	161	PRO	0	0.010	0.010	41.058	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	162	ILE	0	-0.013	-0.013	37.245	0.000	0.000	0.000	0.000	0.000	0.000
162	A	163	ASP	-1	-0.872	-0.935	36.656	-0.038	-0.038	0.000	0.000	0.000	0.000
163	A	164	HIS	0	0.019	0.017	31.795	-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:2:ALA)