FMO DATABASE

FMODB ID: V51Z1

Calculation Name: 3EES-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EES

Chain ID: A

ChEMBL ID:

UniProt ID: Q6MPX4

Base Structure: X-ray

Registration Date: 2023-09-20

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	131
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1203440.933407
FMO2-HF: Nuclear repulsion	1151430.929626
FMO2-HF: Total energy	-52010.003781
FMO2-MP2: Total energy	-52163.96671

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:20:HIS)

Summations of interaction energy for fragment #1(A:20:HIS)

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.
-19.346	-11.64	3.225	-4.599	-6.331	-0.041

Interaction energy analysis for fragmet #1(A:20:HIS)

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 : -0.009

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	22	ILE	0	-0.013	-0.008	3.867	-0.180	1.388	-0.020	-0.726	-0.821	0.002
4	A	23	PRO	0	0.014	0.004	6.526	-0.322	-0.322	0.000	0.000	0.000	0.000
5	A	24	VAL	0	-0.016	-0.010	10.107	-0.064	-0.064	0.000	0.000	0.000	0.000
6	A	25	VAL	0	-0.006	0.013	12.863	0.021	0.021	0.000	0.000	0.000	0.000
7	A	26	ALA	0	0.024	0.003	16.664	-0.048	-0.048	0.000	0.000	0.000	0.000
8	A	27	GLY	0	0.049	0.022	19.626	0.024	0.024	0.000	0.000	0.000	0.000
9	A	28	PHE	0	-0.056	-0.039	23.174	-0.030	-0.030	0.000	0.000	0.000	0.000
10	A	29	LEU	0	0.065	0.049	26.320	0.006	0.006	0.000	0.000	0.000	0.000
11	A	30	ARG	1	0.862	0.919	29.204	-0.117	-0.117	0.000	0.000	0.000	0.000
12	A	31	LYS	1	0.895	0.937	32.454	-0.064	-0.064	0.000	0.000	0.000	0.000
13	A	32	ASP	-1	-0.895	-0.952	35.770	0.058	0.058	0.000	0.000	0.000	0.000
14	A	33	GLY	0	-0.026	0.000	36.802	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	34	LYS	1	0.776	0.889	34.271	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	35	ILE	0	-0.031	-0.014	27.311	0.013	0.013	0.000	0.000	0.000	0.000
17	A	36	LEU	0	-0.013	0.012	27.655	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	37	VAL	0	-0.029	-0.017	25.603	0.006	0.006	0.000	0.000	0.000	0.000
19	A	38	GLY	0	0.057	0.018	25.157	0.002	0.002	0.000	0.000	0.000	0.000
20	A	39	GLN	0	-0.049	-0.029	24.594	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	40	ARG	1	0.814	0.878	16.472	0.077	0.077	0.000	0.000	0.000	0.000
22	A	41	PRO	0	0.028	0.021	22.046	-0.021	-0.021	0.000	0.000	0.000	0.000
23	A	42	GLU	-1	-0.888	-0.968	23.531	-0.134	-0.134	0.000	0.000	0.000	0.000
24	A	43	ASN	0	-0.065	-0.042	22.783	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	44	ASN	0	0.049	0.052	18.502	-0.056	-0.056	0.000	0.000	0.000	0.000
26	A	45	SER	0	0.012	-0.007	14.895	0.002	0.002	0.000	0.000	0.000	0.000
27	A	46	LEU	0	-0.032	-0.016	15.283	-0.060	-0.060	0.000	0.000	0.000	0.000
28	A	47	ALA	0	0.015	0.013	18.825	0.042	0.042	0.000	0.000	0.000	0.000
29	A	48	GLY	0	0.001	0.004	22.342	-0.020	-0.020	0.000	0.000	0.000	0.000
30	A	49	GLN	0	-0.039	-0.011	19.824	0.000	0.000	0.000	0.000	0.000	0.000
31	A	50	TRP	0	-0.023	-0.020	23.412	0.018	0.018	0.000	0.000	0.000	0.000
32	A	51	GLU	-1	-0.800	-0.887	18.778	-0.048	-0.048	0.000	0.000	0.000	0.000
33	A	52	PHE	0	0.007	-0.010	21.613	0.004	0.004	0.000	0.000	0.000	0.000
34	A	53	PRO	0	0.013	0.024	21.057	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	54	GLY	0	0.022	-0.011	18.934	0.024	0.024	0.000	0.000	0.000	0.000
36	A	55	GLY	0	0.017	0.025	15.556	-0.049	-0.049	0.000	0.000	0.000	0.000
37	A	56	LYS	1	0.911	0.956	8.648	-0.647	-0.647	0.000	0.000	0.000	0.000
38	A	57	ILE	0	0.015	0.018	12.371	-0.047	-0.047	0.000	0.000	0.000	0.000
39	A	58	GLU	-1	-0.968	-0.980	12.020	0.909	0.909	0.000	0.000	0.000	0.000
40	A	59	ASN	0	-0.071	-0.058	11.079	0.223	0.223	0.000	0.000	0.000	0.000
41	A	60	GLY	0	-0.008	-0.011	14.101	-0.090	-0.090	0.000	0.000	0.000	0.000
42	A	61	GLU	-1	-0.783	-0.839	16.669	0.575	0.575	0.000	0.000	0.000	0.000
43	A	62	THR	0	-0.031	-0.048	16.803	0.085	0.085	0.000	0.000	0.000	0.000
44	A	63	PRO	0	-0.027	-0.029	16.160	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	64	GLU	-1	-0.792	-0.891	18.023	0.514	0.514	0.000	0.000	0.000	0.000
46	A	65	GLU	-1	-0.845	-0.892	20.943	0.518	0.518	0.000	0.000	0.000	0.000
47	A	66	ALA	0	0.002	0.018	16.903	-0.035	-0.035	0.000	0.000	0.000	0.000
48	A	67	LEU	0	-0.014	-0.011	18.955	-0.056	-0.056	0.000	0.000	0.000	0.000
49	A	68	ALA	0	0.004	0.002	20.661	-0.047	-0.047	0.000	0.000	0.000	0.000
50	A	69	ARG	1	0.738	0.840	16.555	-0.535	-0.535	0.000	0.000	0.000	0.000
51	A	70	GLU	-1	-0.816	-0.910	16.698	0.352	0.352	0.000	0.000	0.000	0.000
52	A	71	LEU	0	-0.017	-0.016	20.992	-0.049	-0.049	0.000	0.000	0.000	0.000
53	A	72	ASN	0	-0.023	-0.004	24.364	-0.043	-0.043	0.000	0.000	0.000	0.000
54	A	73	GLU	-1	-0.875	-0.932	20.663	0.292	0.292	0.000	0.000	0.000	0.000
55	A	74	GLU	-1	-0.778	-0.895	21.173	0.090	0.090	0.000	0.000	0.000	0.000
56	A	75	LEU	0	-0.028	-0.025	24.340	-0.029	-0.029	0.000	0.000	0.000	0.000
57	A	76	GLY	0	-0.019	-0.015	27.760	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	77	ILE	0	-0.092	-0.028	28.513	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	78	GLU	-1	-0.849	-0.911	28.744	0.251	0.251	0.000	0.000	0.000	0.000
60	A	79	ALA	0	-0.016	-0.028	27.232	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	80	GLU	-1	-0.890	-0.940	28.001	0.222	0.222	0.000	0.000	0.000	0.000
62	A	81	VAL	0	-0.034	-0.016	23.305	-0.017	-0.017	0.000	0.000	0.000	0.000
63	A	82	GLY	0	0.006	0.009	26.637	0.003	0.003	0.000	0.000	0.000	0.000
64	A	83	GLU	-1	-0.886	-0.961	25.990	0.326	0.326	0.000	0.000	0.000	0.000
65	A	84	LEU	0	-0.030	0.002	19.522	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	85	LYS	1	0.783	0.884	23.374	-0.207	-0.207	0.000	0.000	0.000	0.000
67	A	86	LEU	0	-0.046	-0.034	19.511	-0.022	-0.022	0.000	0.000	0.000	0.000
68	A	87	ALA	0	0.057	0.043	16.096	0.034	0.034	0.000	0.000	0.000	0.000
69	A	88	CYS	0	-0.123	-0.069	15.381	-0.077	-0.077	0.000	0.000	0.000	0.000
70	A	89	THR	0	0.048	0.033	10.220	0.107	0.107	0.000	0.000	0.000	0.000
71	A	90	HIS	0	-0.050	-0.008	10.546	-0.064	-0.064	0.000	0.000	0.000	0.000
72	A	91	SER	0	0.024	0.004	7.140	0.160	0.160	0.000	0.000	0.000	0.000
73	A	92	TYR	0	-0.069	-0.043	7.470	0.347	0.347	0.000	0.000	0.000	0.000
74	A	93	GLY	0	0.003	0.004	7.064	-0.112	-0.112	0.000	0.000	0.000	0.000
75	A	94	ASP	-1	-0.896	-0.953	2.644	-16.189	-13.617	0.769	-1.552	-1.789	-0.020
76	A	95	VAL	0	-0.012	0.005	2.341	-6.988	-3.833	2.467	-2.283	-3.340	-0.023
77	A	96	GLY	0	0.005	0.000	3.480	1.915	2.326	0.009	-0.038	-0.381	0.000
78	A	97	ILE	0	-0.015	-0.010	5.508	0.116	0.116	0.000	0.000	0.000	0.000
79	A	98	LEU	0	-0.007	-0.021	8.433	0.062	0.062	0.000	0.000	0.000	0.000
80	A	99	ILE	0	0.005	0.014	10.535	0.056	0.056	0.000	0.000	0.000	0.000
81	A	100	LEU	0	-0.007	0.000	14.037	-0.013	-0.013	0.000	0.000	0.000	0.000
82	A	101	PHE	0	-0.006	-0.016	16.935	-0.040	-0.040	0.000	0.000	0.000	0.000
83	A	102	TYR	0	0.022	-0.021	18.790	0.018	0.018	0.000	0.000	0.000	0.000
84	A	103	GLU	-1	-0.880	-0.926	23.414	0.153	0.153	0.000	0.000	0.000	0.000
85	A	104	ILE	0	-0.041	-0.011	24.576	0.014	0.014	0.000	0.000	0.000	0.000
86	A	105	LEU	0	0.008	-0.003	28.539	-0.019	-0.019	0.000	0.000	0.000	0.000
87	A	106	TYR	0	0.007	0.005	31.643	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	107	TRP	0	-0.020	-0.012	30.986	0.017	0.017	0.000	0.000	0.000	0.000
89	A	108	LYS	1	0.856	0.934	32.810	-0.196	-0.196	0.000	0.000	0.000	0.000
90	A	109	GLY	0	0.032	0.013	33.645	0.005	0.005	0.000	0.000	0.000	0.000
91	A	110	GLU	-1	-0.829	-0.920	34.447	0.087	0.087	0.000	0.000	0.000	0.000
92	A	111	PRO	0	-0.031	-0.005	29.913	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	112	ARG	1	0.917	0.964	30.962	-0.096	-0.096	0.000	0.000	0.000	0.000
94	A	113	ALA	0	0.016	-0.001	28.812	0.010	0.010	0.000	0.000	0.000	0.000
95	A	114	LYS	1	0.757	0.889	26.744	-0.162	-0.162	0.000	0.000	0.000	0.000
96	A	115	HIS	0	-0.041	-0.033	19.906	-0.026	-0.026	0.000	0.000	0.000	0.000
97	A	116	HIS	0	-0.049	-0.036	21.615	-0.020	-0.020	0.000	0.000	0.000	0.000
98	A	117	MET	0	-0.047	-0.013	25.547	0.004	0.004	0.000	0.000	0.000	0.000
99	A	118	MET	0	-0.050	-0.014	28.151	0.003	0.003	0.000	0.000	0.000	0.000
100	A	119	LEU	0	0.033	0.015	27.247	0.002	0.002	0.000	0.000	0.000	0.000
101	A	120	GLU	-1	-0.809	-0.872	30.089	-0.027	-0.027	0.000	0.000	0.000	0.000
102	A	121	TRP	0	0.030	0.028	30.813	0.005	0.005	0.000	0.000	0.000	0.000
103	A	122	ILE	0	-0.017	-0.014	28.405	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	123	HIS	0	0.053	0.012	32.764	0.016	0.016	0.000	0.000	0.000	0.000
105	A	124	PRO	0	0.062	0.030	30.182	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	125	GLU	-1	-0.843	-0.912	30.211	0.021	0.021	0.000	0.000	0.000	0.000
107	A	126	GLU	-1	-0.779	-0.884	31.823	-0.019	-0.019	0.000	0.000	0.000	0.000
108	A	127	LEU	0	0.005	0.002	24.928	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	128	LYS	1	0.796	0.890	27.209	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	129	HIS	0	-0.010	0.004	28.562	-0.028	-0.028	0.000	0.000	0.000	0.000
111	A	130	ARG	1	0.746	0.850	27.985	0.021	0.021	0.000	0.000	0.000	0.000
112	A	131	ASN	0	-0.002	0.011	25.297	-0.024	-0.024	0.000	0.000	0.000	0.000
113	A	132	ILE	0	0.002	0.007	22.546	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	133	PRO	0	0.044	0.023	17.796	-0.026	-0.026	0.000	0.000	0.000	0.000
115	A	134	GLU	-1	-0.818	-0.893	17.712	-0.404	-0.404	0.000	0.000	0.000	0.000
116	A	135	ALA	0	0.043	0.013	14.297	0.031	0.031	0.000	0.000	0.000	0.000
117	A	136	ASN	0	0.028	0.009	16.409	0.042	0.042	0.000	0.000	0.000	0.000
118	A	137	ARG	1	0.849	0.918	18.692	0.192	0.192	0.000	0.000	0.000	0.000
119	A	138	LYS	1	0.806	0.885	16.156	0.455	0.455	0.000	0.000	0.000	0.000
120	A	139	ILE	0	-0.034	-0.017	16.497	0.027	0.027	0.000	0.000	0.000	0.000
121	A	140	LEU	0	0.034	0.028	19.914	0.038	0.038	0.000	0.000	0.000	0.000
122	A	141	HIS	0	0.049	0.030	20.934	0.024	0.024	0.000	0.000	0.000	0.000
123	A	142	LYS	1	0.922	0.962	17.579	-0.144	-0.144	0.000	0.000	0.000	0.000
124	A	143	ILE	0	0.046	0.027	20.327	0.021	0.021	0.000	0.000	0.000	0.000
125	A	144	TYR	0	-0.003	-0.045	23.917	0.004	0.004	0.000	0.000	0.000	0.000
126	A	145	LYS	1	0.955	0.978	26.180	-0.134	-0.134	0.000	0.000	0.000	0.000
127	A	146	ALA	0	-0.022	-0.007	24.368	0.007	0.007	0.000	0.000	0.000	0.000
128	A	147	LEU	0	-0.027	-0.003	26.482	0.009	0.009	0.000	0.000	0.000	0.000
129	A	148	GLY	0	-0.035	-0.007	29.095	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	149	LEU	0	-0.031	-0.004	29.911	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	150	GLU	-1	-0.889	-0.930	30.273	0.003	0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:20:HIS)