FMO DATABASE

FMODB ID: QY1LY

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	OptAll
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	-1170838.277951
FMO2-HF: Nuclear repulsion	1110288.024524
FMO2-HF: Total energy	-60550.253427
FMO2-MP2: Total energy	-60725.735921

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.
-16.282	-11.441	13.216	-7.973	-10.085	-0.078

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 : 0.005 / q_NPA : 0.005

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	-0.022	0.003	2.959	-0.593	1.239	0.084	-0.803	-1.113	0.002
4	A	5	LYS	1	0.785	0.887	5.641	-0.339	-0.339	0.000	0.000	0.000	0.000
5	A	6	LYS	1	0.944	0.951	9.012	-0.216	-0.216	0.000	0.000	0.000	0.000
6	A	7	VAL	0	0.078	0.034	11.030	-0.081	-0.081	0.000	0.000	0.000	0.000
7	A	8	TYR	0	-0.031	-0.015	13.420	-0.006	-0.006	0.000	0.000	0.000	0.000
8	A	9	ARG	1	0.974	0.975	17.115	-0.173	-0.173	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.021	0.005	20.673	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	11	MET	0	-0.053	0.028	14.585	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.975	0.980	19.346	-0.040	-0.040	0.000	0.000	0.000	0.000
12	A	13	ASN	0	-0.034	-0.036	17.471	0.018	0.018	0.000	0.000	0.000	0.000
13	A	14	GLY	0	0.040	0.005	16.067	0.010	0.010	0.000	0.000	0.000	0.000
14	A	15	ALA	0	0.015	0.001	15.022	0.039	0.039	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.825	-0.896	13.486	0.102	0.102	0.000	0.000	0.000	0.000
16	A	17	THR	0	-0.008	-0.008	11.149	0.014	0.014	0.000	0.000	0.000	0.000
17	A	18	ILE	0	-0.008	-0.012	10.225	0.080	0.080	0.000	0.000	0.000	0.000
18	A	19	ASN	0	-0.054	-0.026	10.317	0.124	0.124	0.000	0.000	0.000	0.000
19	A	20	ASP	-1	-0.785	-0.889	8.334	0.222	0.222	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.842	-0.928	5.687	0.711	0.711	0.000	0.000	0.000	0.000
21	A	22	LEU	0	-0.040	-0.022	4.852	0.565	0.632	-0.001	-0.002	-0.064	0.000
22	A	23	GLU	-1	-0.875	-0.930	6.585	0.351	0.351	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.015	-0.004	2.481	-0.480	-0.218	0.482	-0.189	-0.555	0.000
24	A	25	ILE	0	-0.016	-0.021	2.428	-2.088	-0.659	3.014	-1.751	-2.692	-0.009
25	A	26	ASN	0	-0.015	-0.016	3.299	-0.228	-0.994	0.034	0.922	-0.191	-0.001
26	A	27	SER	0	0.025	0.018	4.864	-0.180	-0.180	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.851	-0.930	2.013	-15.305	-13.356	9.606	-6.133	-5.422	-0.070
28	A	29	LEU	0	-0.063	-0.015	4.784	0.130	0.143	-0.001	-0.005	-0.007	0.000
29	A	30	THR	0	-0.040	-0.015	7.538	0.000	0.000	0.000	0.000	0.000	0.000
30	A	31	SER	0	-0.055	-0.036	8.221	0.067	0.067	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.020	0.026	7.791	-0.093	-0.093	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.096	0.044	4.730	-0.168	-0.111	-0.001	-0.009	-0.047	0.000
33	A	34	ASN	0	-0.111	-0.056	4.579	0.695	0.693	-0.001	-0.003	0.006	0.000
34	A	35	VAL	0	-0.029	-0.017	5.537	0.354	0.354	0.000	0.000	0.000	0.000
35	A	36	VAL	0	-0.024	0.001	8.130	-0.039	-0.039	0.000	0.000	0.000	0.000
36	A	37	HIS	1	0.790	0.867	8.320	0.589	0.589	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.909	0.945	13.233	-0.033	-0.033	0.000	0.000	0.000	0.000
38	A	39	THR	0	0.010	0.001	15.016	0.030	0.030	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.021	0.018	15.358	-0.029	-0.029	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.923	-0.945	17.160	-0.182	-0.182	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.794	-0.881	11.652	-0.498	-0.498	0.000	0.000	0.000	0.000
42	A	43	THR	0	-0.059	-0.044	14.262	0.052	0.052	0.000	0.000	0.000	0.000
43	A	44	ILE	0	0.009	0.007	13.998	-0.053	-0.053	0.000	0.000	0.000	0.000
44	A	45	ALA	0	0.046	0.036	14.726	0.042	0.042	0.000	0.000	0.000	0.000
45	A	46	GLY	0	0.015	0.001	15.810	0.004	0.004	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.950	0.970	18.278	0.054	0.054	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.903	0.958	14.825	0.196	0.196	0.000	0.000	0.000	0.000
48	A	49	THR	0	-0.003	-0.017	20.276	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	50	PHE	0	0.036	0.016	19.946	0.010	0.010	0.000	0.000	0.000	0.000
50	A	51	THR	0	-0.019	-0.008	23.919	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.034	0.017	26.190	0.007	0.007	0.000	0.000	0.000	0.000
52	A	53	ASN	0	-0.025	-0.020	27.090	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	54	VAL	0	0.006	0.018	24.474	0.001	0.001	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.879	-0.921	26.342	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	56	VAL	0	-0.034	-0.028	26.424	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	57	ASN	0	-0.044	-0.024	28.191	0.000	0.000	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.027	0.000	28.278	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	59	SER	0	-0.030	-0.013	28.260	0.002	0.002	0.000	0.000	0.000	0.000
59	A	60	LEU	0	0.027	0.023	27.472	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	61	THR	0	-0.007	0.001	27.441	0.005	0.005	0.000	0.000	0.000	0.000
61	A	62	LEU	0	0.013	0.004	27.852	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	63	PRO	0	0.005	-0.001	28.417	0.001	0.001	0.000	0.000	0.000	0.000
63	A	64	THR	0	-0.010	-0.011	30.834	0.009	0.009	0.000	0.000	0.000	0.000
64	A	65	LYS	1	0.841	0.922	34.179	0.065	0.065	0.000	0.000	0.000	0.000
65	A	66	SER	0	0.014	-0.013	37.131	0.003	0.003	0.000	0.000	0.000	0.000
66	A	67	TRP	0	-0.003	-0.005	40.871	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	68	SER	0	-0.017	-0.030	44.188	0.002	0.002	0.000	0.000	0.000	0.000
68	A	69	GLY	0	0.023	0.024	47.930	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.831	-0.892	51.174	-0.030	-0.030	0.000	0.000	0.000	0.000
70	A	71	LEU	0	0.033	0.008	51.397	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.038	0.003	55.044	0.000	0.000	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.040	0.027	58.850	0.000	0.000	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.012	0.007	60.395	0.001	0.001	0.000	0.000	0.000	0.000
74	A	75	ILE	0	-0.014	-0.002	55.823	0.000	0.000	0.000	0.000	0.000	0.000
75	A	76	ILE	0	-0.025	-0.024	52.351	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	77	LEU	0	-0.016	0.005	48.923	0.001	0.001	0.000	0.000	0.000	0.000
77	A	78	SER	0	0.004	0.006	47.464	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.007	0.001	43.690	0.001	0.001	0.000	0.000	0.000	0.000
79	A	80	ARG	1	0.845	0.889	38.202	0.051	0.051	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.916	0.988	34.529	0.070	0.070	0.000	0.000	0.000	0.000
81	A	82	LYS	1	0.867	0.903	34.829	0.051	0.051	0.000	0.000	0.000	0.000
82	A	83	GLY	0	0.016	0.013	32.496	0.003	0.003	0.000	0.000	0.000	0.000
83	A	84	THR	0	-0.021	-0.008	33.258	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	85	THR	0	-0.010	-0.007	35.712	0.006	0.006	0.000	0.000	0.000	0.000
85	A	86	VAL	0	-0.015	0.006	38.366	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.720	-0.826	40.205	-0.047	-0.047	0.000	0.000	0.000	0.000
87	A	88	TYR	0	-0.004	-0.003	42.926	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	89	SER	0	-0.012	-0.014	46.486	0.002	0.002	0.000	0.000	0.000	0.000
89	A	90	ILE	0	0.014	0.013	49.618	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.017	-0.004	53.027	0.001	0.001	0.000	0.000	0.000	0.000
91	A	92	GLY	0	0.022	0.027	55.376	0.000	0.000	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.782	-0.865	57.879	-0.024	-0.024	0.000	0.000	0.000	0.000
93	A	94	ILE	0	-0.048	-0.011	61.664	0.000	0.000	0.000	0.000	0.000	0.000
94	A	95	SER	0	0.009	-0.009	63.303	0.001	0.001	0.000	0.000	0.000	0.000
95	A	96	SER	0	-0.012	-0.011	65.148	0.000	0.000	0.000	0.000	0.000	0.000
96	A	97	SER	0	-0.019	-0.026	66.379	0.000	0.000	0.000	0.000	0.000	0.000
97	A	98	ILE	0	0.014	0.042	61.394	0.000	0.000	0.000	0.000	0.000	0.000
98	A	99	LEU	0	0.021	0.001	65.267	0.001	0.001	0.000	0.000	0.000	0.000
99	A	100	ALA	0	0.034	0.020	64.755	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	101	ASN	0	-0.011	-0.003	62.234	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	SER	0	-0.027	-0.003	62.247	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	103	ASN	0	0.005	-0.014	58.219	0.000	0.000	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.036	-0.014	56.204	0.000	0.000	0.000	0.000	0.000	0.000
104	A	105	VAL	0	-0.001	-0.012	56.264	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	106	ASN	0	-0.071	-0.022	56.690	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	107	ARG	1	0.868	0.909	51.216	0.037	0.037	0.000	0.000	0.000	0.000
107	A	108	SER	0	0.012	0.019	49.982	0.001	0.001	0.000	0.000	0.000	0.000
108	A	109	VAL	0	-0.011	-0.001	45.554	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	110	PRO	0	0.019	0.007	43.070	0.000	0.000	0.000	0.000	0.000	0.000
110	A	111	ASN	0	0.085	0.031	41.036	0.002	0.002	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.826	-0.904	37.759	-0.062	-0.062	0.000	0.000	0.000	0.000
112	A	113	PHE	0	-0.072	-0.045	39.267	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	114	CYS	0	-0.027	0.022	42.051	0.004	0.004	0.000	0.000	0.000	0.000
114	A	115	PRO	0	0.006	0.019	42.354	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	116	ARG	1	0.845	0.893	38.704	0.040	0.040	0.000	0.000	0.000	0.000
116	A	117	ASN	0	-0.028	-0.025	43.962	0.000	0.000	0.000	0.000	0.000	0.000
117	A	118	ARG	1	0.829	0.900	47.478	0.023	0.023	0.000	0.000	0.000	0.000
118	A	119	CYS	0	-0.024	0.003	46.963	0.001	0.001	0.000	0.000	0.000	0.000
119	A	120	SER	0	-0.002	-0.027	49.662	0.000	0.000	0.000	0.000	0.000	0.000
120	A	121	LEU	0	-0.039	-0.014	48.400	0.001	0.001	0.000	0.000	0.000	0.000
121	A	122	VAL	0	0.014	0.002	52.282	0.000	0.000	0.000	0.000	0.000	0.000
122	A	123	GLY	0	-0.019	-0.012	54.236	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	124	HIS	0	-0.046	-0.029	56.822	0.000	0.000	0.000	0.000	0.000	0.000
124	A	125	MET	0	-0.006	0.014	59.869	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	126	VAL	0	0.011	-0.005	60.740	0.001	0.001	0.000	0.000	0.000	0.000
126	A	127	GLY	0	0.014	0.007	63.308	0.000	0.000	0.000	0.000	0.000	0.000
127	A	128	GLY	0	-0.004	0.002	66.101	0.001	0.001	0.000	0.000	0.000	0.000
128	A	129	TRP	0	0.017	0.007	65.102	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	130	ASN	0	-0.024	0.003	64.995	0.000	0.000	0.000	0.000	0.000	0.000
130	A	131	ALA	0	0.024	0.009	60.755	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	132	PHE	0	-0.034	-0.007	56.820	0.000	0.000	0.000	0.000	0.000	0.000
132	A	133	HIS	0	0.004	-0.007	55.635	0.000	0.000	0.000	0.000	0.000	0.000
133	A	134	ILE	0	0.000	0.001	53.866	0.000	0.000	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.756	-0.841	53.215	-0.025	-0.025	0.000	0.000	0.000	0.000
135	A	136	ILE	0	0.014	0.003	47.483	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	137	PRO	0	-0.011	0.000	49.577	0.000	0.000	0.000	0.000	0.000	0.000
137	A	138	SER	0	0.039	0.012	46.060	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	139	SER	0	0.011	0.006	46.439	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	140	GLY	0	0.056	0.016	48.576	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	141	VAL	0	-0.049	-0.029	49.140	0.000	0.000	0.000	0.000	0.000	0.000
141	A	142	CYS	0	-0.020	0.004	51.593	0.001	0.001	0.000	0.000	0.000	0.000
142	A	143	GLN	0	0.048	0.021	53.952	0.000	0.000	0.000	0.000	0.000	0.000
143	A	144	TRP	0	-0.030	-0.010	57.111	0.000	0.000	0.000	0.000	0.000	0.000
144	A	145	PHE	0	-0.020	-0.024	57.774	0.001	0.001	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.034	0.029	61.087	0.001	0.001	0.000	0.000	0.000	0.000
146	A	147	PRO	0	-0.005	-0.010	63.285	0.000	0.000	0.000	0.000	0.000	0.000
147	A	148	THR	0	0.002	-0.009	66.171	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	149	ALA	0	-0.011	0.010	65.865	0.001	0.001	0.000	0.000	0.000	0.000
149	A	150	SER	0	-0.003	-0.013	67.479	0.000	0.000	0.000	0.000	0.000	0.000
150	A	151	SER	0	-0.004	0.006	67.036	0.000	0.000	0.000	0.000	0.000	0.000
151	A	152	GLY	0	0.028	0.016	65.704	0.000	0.000	0.000	0.000	0.000	0.000
152	A	153	THR	0	-0.019	-0.031	60.750	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	154	PRO	0	0.007	0.008	58.373	0.001	0.001	0.000	0.000	0.000	0.000
154	A	155	ARG	1	0.788	0.870	55.875	0.025	0.025	0.000	0.000	0.000	0.000
155	A	156	GLY	0	0.065	0.030	53.890	0.001	0.001	0.000	0.000	0.000	0.000
156	A	157	THR	0	-0.036	-0.025	47.706	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	158	GLY	0	0.024	0.024	47.332	0.002	0.002	0.000	0.000	0.000	0.000
158	A	159	THR	0	-0.035	-0.024	42.011	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	160	TYR	0	0.010	-0.007	43.575	0.003	0.003	0.000	0.000	0.000	0.000
160	A	161	PRO	0	0.017	0.013	40.707	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	162	ILE	0	-0.015	-0.013	36.911	0.000	0.000	0.000	0.000	0.000	0.000
162	A	163	ASP	-1	-0.857	-0.921	36.081	-0.045	-0.045	0.000	0.000	0.000	0.000
163	A	164	HIS	0	0.007	0.015	31.857	-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)