FMO DATABASE

FMODB ID: 52KQZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1200004.808727
FMO2-HF: Nuclear repulsion	1147996.067975
FMO2-HF: Total energy	-52008.740751
FMO2-MP2: Total energy	-52162.660384

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.
-10.523	-4.71	1.803	-3.153	-4.463	-0.02

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 : 0.005 / 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	22	ILE	0	-0.023	-0.017	3.829	-0.017	1.762	-0.022	-0.840	-0.917	0.000
4	A	23	PRO	0	0.006	0.000	6.416	-0.281	-0.281	0.000	0.000	0.000	0.000
5	A	24	VAL	0	-0.013	-0.007	9.801	0.015	0.015	0.000	0.000	0.000	0.000
6	A	25	VAL	0	0.006	0.018	12.836	0.007	0.007	0.000	0.000	0.000	0.000
7	A	26	ALA	0	0.021	0.006	16.534	-0.042	-0.042	0.000	0.000	0.000	0.000
8	A	27	GLY	0	0.037	0.025	19.570	0.024	0.024	0.000	0.000	0.000	0.000
9	A	28	PHE	0	-0.080	-0.044	23.264	-0.026	-0.026	0.000	0.000	0.000	0.000
10	A	29	LEU	0	0.076	0.040	26.262	0.009	0.009	0.000	0.000	0.000	0.000
11	A	30	ARG	1	0.880	0.927	29.281	-0.078	-0.078	0.000	0.000	0.000	0.000
12	A	31	LYS	1	0.975	0.993	32.506	-0.028	-0.028	0.000	0.000	0.000	0.000
13	A	32	ASP	-1	-0.919	-0.958	35.835	0.036	0.036	0.000	0.000	0.000	0.000
14	A	33	GLY	0	-0.021	-0.004	36.316	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	34	LYS	1	0.895	0.946	34.232	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	35	ILE	0	-0.024	-0.016	27.202	0.011	0.011	0.000	0.000	0.000	0.000
17	A	36	LEU	0	-0.019	0.006	27.776	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	37	VAL	0	-0.029	-0.013	25.385	0.002	0.002	0.000	0.000	0.000	0.000
19	A	38	GLY	0	0.063	0.020	24.895	0.004	0.004	0.000	0.000	0.000	0.000
20	A	39	GLN	0	-0.049	-0.017	24.335	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	40	ARG	1	0.881	0.930	15.888	0.140	0.140	0.000	0.000	0.000	0.000
22	A	41	PRO	0	0.060	0.029	21.914	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	42	GLU	-1	-0.898	-0.970	23.583	-0.127	-0.127	0.000	0.000	0.000	0.000
24	A	43	ASN	0	-0.066	-0.036	23.072	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	44	ASN	0	0.062	0.046	18.821	-0.038	-0.038	0.000	0.000	0.000	0.000
26	A	45	SER	0	0.029	-0.006	15.201	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	46	LEU	0	-0.061	-0.026	16.126	-0.039	-0.039	0.000	0.000	0.000	0.000
28	A	47	ALA	0	-0.016	0.008	19.302	0.035	0.035	0.000	0.000	0.000	0.000
29	A	48	GLY	0	-0.010	-0.005	22.621	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	49	GLN	0	-0.027	-0.019	20.620	0.001	0.001	0.000	0.000	0.000	0.000
31	A	50	TRP	0	-0.004	-0.014	23.188	0.011	0.011	0.000	0.000	0.000	0.000
32	A	51	GLU	-1	-0.830	-0.917	18.594	-0.068	-0.068	0.000	0.000	0.000	0.000
33	A	52	PHE	0	-0.020	-0.020	21.272	0.006	0.006	0.000	0.000	0.000	0.000
34	A	53	PRO	0	0.026	0.025	20.778	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	54	GLY	0	0.006	-0.011	19.034	0.017	0.017	0.000	0.000	0.000	0.000
36	A	55	GLY	0	0.063	0.048	15.807	-0.030	-0.030	0.000	0.000	0.000	0.000
37	A	56	LYS	1	0.908	0.949	9.094	-0.360	-0.360	0.000	0.000	0.000	0.000
38	A	57	ILE	0	0.013	0.013	11.963	-0.030	-0.030	0.000	0.000	0.000	0.000
39	A	58	GLU	-1	-0.982	-0.975	11.452	0.699	0.699	0.000	0.000	0.000	0.000
40	A	59	ASN	0	-0.017	-0.038	10.735	0.202	0.202	0.000	0.000	0.000	0.000
41	A	60	GLY	0	-0.058	-0.031	13.257	-0.111	-0.111	0.000	0.000	0.000	0.000
42	A	61	GLU	-1	-0.745	-0.839	15.704	0.470	0.470	0.000	0.000	0.000	0.000
43	A	62	THR	0	-0.016	-0.002	16.119	0.069	0.069	0.000	0.000	0.000	0.000
44	A	63	PRO	0	-0.011	-0.027	16.002	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	64	GLU	-1	-0.860	-0.941	17.662	0.377	0.377	0.000	0.000	0.000	0.000
46	A	65	GLU	-1	-0.904	-0.961	20.075	0.428	0.428	0.000	0.000	0.000	0.000
47	A	66	ALA	0	0.004	0.018	16.420	-0.027	-0.027	0.000	0.000	0.000	0.000
48	A	67	LEU	0	-0.015	-0.011	18.379	-0.046	-0.046	0.000	0.000	0.000	0.000
49	A	68	ALA	0	0.007	0.004	20.376	-0.038	-0.038	0.000	0.000	0.000	0.000
50	A	69	ARG	1	0.804	0.897	16.134	-0.438	-0.438	0.000	0.000	0.000	0.000
51	A	70	GLU	-1	-0.847	-0.931	17.114	0.227	0.227	0.000	0.000	0.000	0.000
52	A	71	LEU	0	-0.010	-0.007	20.994	-0.039	-0.039	0.000	0.000	0.000	0.000
53	A	72	ASN	0	0.031	0.031	24.272	-0.040	-0.040	0.000	0.000	0.000	0.000
54	A	73	GLU	-1	-0.981	-1.005	20.578	0.222	0.222	0.000	0.000	0.000	0.000
55	A	74	GLU	-1	-0.879	-0.960	20.345	0.052	0.052	0.000	0.000	0.000	0.000
56	A	75	LEU	0	-0.046	-0.032	24.511	-0.024	-0.024	0.000	0.000	0.000	0.000
57	A	76	GLY	0	-0.073	-0.042	27.781	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	77	ILE	0	-0.072	-0.014	28.103	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	78	GLU	-1	-0.872	-0.942	28.611	0.196	0.196	0.000	0.000	0.000	0.000
60	A	79	ALA	0	-0.034	-0.028	26.935	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	80	GLU	-1	-0.944	-0.970	27.928	0.177	0.177	0.000	0.000	0.000	0.000
62	A	81	VAL	0	-0.050	-0.026	22.792	-0.015	-0.015	0.000	0.000	0.000	0.000
63	A	82	GLY	0	0.008	0.003	26.183	0.004	0.004	0.000	0.000	0.000	0.000
64	A	83	GLU	-1	-0.889	-0.954	25.762	0.242	0.242	0.000	0.000	0.000	0.000
65	A	84	LEU	0	-0.006	0.004	19.296	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	85	LYS	1	0.890	0.952	22.915	-0.159	-0.159	0.000	0.000	0.000	0.000
67	A	86	LEU	0	-0.059	-0.036	19.568	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	87	ALA	0	0.051	0.034	15.621	0.019	0.019	0.000	0.000	0.000	0.000
69	A	88	CYS	0	-0.119	-0.049	15.335	-0.027	-0.027	0.000	0.000	0.000	0.000
70	A	89	THR	0	0.032	0.017	10.102	0.009	0.009	0.000	0.000	0.000	0.000
71	A	90	HIS	0	-0.034	-0.018	10.291	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	91	SER	0	0.019	0.008	7.599	0.007	0.007	0.000	0.000	0.000	0.000
73	A	92	TYR	0	-0.035	-0.016	7.189	0.387	0.387	0.000	0.000	0.000	0.000
74	A	93	GLY	0	0.012	0.003	7.295	-0.473	-0.473	0.000	0.000	0.000	0.000
75	A	94	ASP	-1	-0.943	-0.972	4.325	-6.841	-6.505	-0.001	-0.078	-0.257	0.000
76	A	95	VAL	0	0.004	0.012	2.404	-7.167	-4.015	1.825	-2.026	-2.951	-0.020
77	A	96	GLY	0	-0.005	0.002	3.286	2.139	2.691	0.002	-0.203	-0.351	0.000
78	A	97	ILE	0	-0.007	-0.001	5.309	-0.046	-0.052	-0.001	-0.006	0.013	0.000
79	A	98	LEU	0	-0.001	-0.017	8.489	0.112	0.112	0.000	0.000	0.000	0.000
80	A	99	ILE	0	0.000	0.007	10.656	0.060	0.060	0.000	0.000	0.000	0.000
81	A	100	LEU	0	-0.021	-0.009	14.125	0.007	0.007	0.000	0.000	0.000	0.000
82	A	101	PHE	0	0.015	-0.008	16.921	-0.026	-0.026	0.000	0.000	0.000	0.000
83	A	102	TYR	0	0.067	0.019	18.644	0.016	0.016	0.000	0.000	0.000	0.000
84	A	103	GLU	-1	-0.978	-0.996	23.171	0.112	0.112	0.000	0.000	0.000	0.000
85	A	104	ILE	0	-0.023	0.005	24.502	0.015	0.015	0.000	0.000	0.000	0.000
86	A	105	LEU	0	-0.014	-0.011	28.249	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	106	TYR	0	0.006	0.003	31.425	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	107	TRP	0	0.026	0.013	30.780	0.013	0.013	0.000	0.000	0.000	0.000
89	A	108	LYS	1	0.922	0.975	32.642	-0.134	-0.134	0.000	0.000	0.000	0.000
90	A	109	GLY	0	0.021	0.007	33.479	0.004	0.004	0.000	0.000	0.000	0.000
91	A	110	GLU	-1	-0.927	-0.979	34.662	0.064	0.064	0.000	0.000	0.000	0.000
92	A	111	PRO	0	-0.032	-0.010	30.029	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	112	ARG	1	0.932	0.967	30.909	-0.069	-0.069	0.000	0.000	0.000	0.000
94	A	113	ALA	0	-0.012	-0.008	28.876	0.008	0.008	0.000	0.000	0.000	0.000
95	A	114	LYS	1	0.835	0.928	27.502	-0.111	-0.111	0.000	0.000	0.000	0.000
96	A	115	HIS	0	0.025	0.032	20.116	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	116	HIS	0	-0.078	-0.055	21.723	-0.016	-0.016	0.000	0.000	0.000	0.000
98	A	117	MET	0	-0.033	-0.002	25.546	0.006	0.006	0.000	0.000	0.000	0.000
99	A	118	MET	0	-0.048	-0.013	28.075	0.005	0.005	0.000	0.000	0.000	0.000
100	A	119	LEU	0	0.010	0.007	27.393	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	120	GLU	-1	-0.858	-0.916	30.011	-0.040	-0.040	0.000	0.000	0.000	0.000
102	A	121	TRP	0	0.005	0.005	30.735	0.002	0.002	0.000	0.000	0.000	0.000
103	A	122	ILE	0	-0.018	-0.005	28.909	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	123	HIS	0	0.031	0.002	32.875	0.013	0.013	0.000	0.000	0.000	0.000
105	A	124	PRO	0	0.051	0.024	30.400	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	125	GLU	-1	-0.871	-0.951	30.377	0.001	0.001	0.000	0.000	0.000	0.000
107	A	126	GLU	-1	-0.907	-0.970	32.232	-0.033	-0.033	0.000	0.000	0.000	0.000
108	A	127	LEU	0	-0.019	-0.004	25.182	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	128	LYS	1	0.923	0.966	27.744	0.021	0.021	0.000	0.000	0.000	0.000
110	A	129	HIS	0	0.000	-0.009	28.497	-0.022	-0.022	0.000	0.000	0.000	0.000
111	A	130	ARG	1	0.837	0.935	27.988	0.043	0.043	0.000	0.000	0.000	0.000
112	A	131	ASN	0	0.005	0.001	25.541	-0.022	-0.022	0.000	0.000	0.000	0.000
113	A	132	ILE	0	-0.007	0.005	22.712	0.002	0.002	0.000	0.000	0.000	0.000
114	A	133	PRO	0	0.076	0.035	17.947	-0.024	-0.024	0.000	0.000	0.000	0.000
115	A	134	GLU	-1	-0.970	-0.981	17.570	-0.437	-0.437	0.000	0.000	0.000	0.000
116	A	135	ALA	0	-0.005	-0.009	14.525	0.020	0.020	0.000	0.000	0.000	0.000
117	A	136	ASN	0	0.048	0.009	16.447	0.011	0.011	0.000	0.000	0.000	0.000
118	A	137	ARG	1	0.911	0.973	19.027	0.192	0.192	0.000	0.000	0.000	0.000
119	A	138	LYS	1	0.928	0.963	16.674	0.380	0.380	0.000	0.000	0.000	0.000
120	A	139	ILE	0	-0.002	0.009	16.806	0.025	0.025	0.000	0.000	0.000	0.000
121	A	140	LEU	0	0.007	0.009	19.936	0.032	0.032	0.000	0.000	0.000	0.000
122	A	141	HIS	0	0.054	0.023	21.176	0.012	0.012	0.000	0.000	0.000	0.000
123	A	142	LYS	1	0.923	0.961	18.415	-0.068	-0.068	0.000	0.000	0.000	0.000
124	A	143	ILE	0	0.046	0.030	20.807	0.019	0.019	0.000	0.000	0.000	0.000
125	A	144	TYR	0	0.041	0.009	24.117	0.007	0.007	0.000	0.000	0.000	0.000
126	A	145	LYS	1	0.978	0.992	26.249	-0.094	-0.094	0.000	0.000	0.000	0.000
127	A	146	ALA	0	-0.040	-0.017	24.532	0.010	0.010	0.000	0.000	0.000	0.000
128	A	147	LEU	0	-0.039	-0.014	26.670	0.009	0.009	0.000	0.000	0.000	0.000
129	A	148	GLY	0	-0.036	0.001	29.228	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	149	LEU	0	-0.051	-0.028	30.108	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	150	GLU	-1	-0.983	-0.982	30.413	-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)