FMO DATABASE

FMODB ID: 6N83Z

Calculation Name: 6EHR-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 6EHR

Chain ID: E

ChEMBL ID:

UniProt ID: Q6IAA8

Base Structure: X-ray

Registration Date: 2023-06-26

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	115
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-532196.731003
FMO2-HF: Nuclear repulsion	488055.819299
FMO2-HF: Total energy	-44140.911704
FMO2-MP2: Total energy	-44270.427616

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(E:46:ALA)

Summations of interaction energy for fragment #1(E:46: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.
-2.337	0.472	0.016	-1.196	-1.629	0.001

Interaction energy analysis for fragmet #1(E:46:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : -0.008

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	E	48	THR	0	-0.024	-0.011	3.129	-1.192	1.164	0.016	-1.110	-1.262	0.001
4	E	49	ASP	-1	-0.852	-0.920	4.089	-2.488	-2.035	0.000	-0.086	-0.367	0.000
5	E	50	GLU	-1	-0.904	-0.956	5.914	0.065	0.065	0.000	0.000	0.000	0.000
6	E	51	GLN	0	-0.007	-0.004	7.534	0.416	0.416	0.000	0.000	0.000	0.000
7	E	52	ALA	0	0.019	0.021	8.898	0.151	0.151	0.000	0.000	0.000	0.000
8	E	53	LEU	0	0.007	0.005	9.368	0.142	0.142	0.000	0.000	0.000	0.000
9	E	54	LEU	0	0.026	0.019	11.562	0.101	0.101	0.000	0.000	0.000	0.000
10	E	55	SER	0	-0.021	-0.023	13.013	0.080	0.080	0.000	0.000	0.000	0.000
11	E	56	SER	0	-0.079	-0.048	14.529	0.035	0.035	0.000	0.000	0.000	0.000
12	E	57	ILE	0	-0.018	-0.012	15.548	0.030	0.030	0.000	0.000	0.000	0.000
13	E	58	LEU	0	0.013	0.017	17.081	0.027	0.027	0.000	0.000	0.000	0.000
14	E	59	ALA	0	0.007	0.003	19.130	0.016	0.016	0.000	0.000	0.000	0.000
15	E	60	LYS	1	0.947	0.972	19.140	0.239	0.239	0.000	0.000	0.000	0.000
16	E	61	THR	0	-0.034	-0.024	21.969	0.008	0.008	0.000	0.000	0.000	0.000
17	E	62	ALA	0	-0.015	-0.016	23.706	0.010	0.010	0.000	0.000	0.000	0.000
18	E	63	SER	0	-0.036	-0.024	25.042	0.003	0.003	0.000	0.000	0.000	0.000
19	E	64	ASN	0	-0.047	-0.014	26.361	0.002	0.002	0.000	0.000	0.000	0.000
20	E	65	ILE	0	-0.026	-0.009	27.449	0.004	0.004	0.000	0.000	0.000	0.000
21	E	66	ILE	0	-0.010	0.000	30.291	0.002	0.002	0.000	0.000	0.000	0.000
22	E	67	ASP	-1	-0.825	-0.892	33.763	-0.014	-0.014	0.000	0.000	0.000	0.000
23	E	68	VAL	0	-0.009	-0.012	35.049	-0.001	-0.001	0.000	0.000	0.000	0.000
24	E	69	SER	0	-0.074	-0.046	37.231	0.003	0.003	0.000	0.000	0.000	0.000
25	E	70	ALA	0	-0.051	-0.023	39.520	0.000	0.000	0.000	0.000	0.000	0.000
26	E	71	ALA	0	-0.025	-0.019	41.341	0.001	0.001	0.000	0.000	0.000	0.000
27	E	72	ASP	-1	-0.910	-0.939	41.048	-0.004	-0.004	0.000	0.000	0.000	0.000
28	E	73	SER	0	-0.024	-0.025	43.443	-0.001	-0.001	0.000	0.000	0.000	0.000
29	E	74	GLN	0	-0.022	-0.007	42.823	-0.001	-0.001	0.000	0.000	0.000	0.000
30	E	75	GLY	0	0.030	0.019	44.095	0.001	0.001	0.000	0.000	0.000	0.000
31	E	76	MET	0	-0.033	-0.012	46.884	-0.001	-0.001	0.000	0.000	0.000	0.000
32	E	77	GLU	-1	-0.923	-0.982	48.884	-0.007	-0.007	0.000	0.000	0.000	0.000
33	E	78	GLN	0	-0.039	-0.015	41.665	0.001	0.001	0.000	0.000	0.000	0.000
34	E	79	HIS	0	0.077	0.025	40.153	-0.001	-0.001	0.000	0.000	0.000	0.000
35	E	80	GLU	-1	-0.800	-0.874	39.356	-0.016	-0.016	0.000	0.000	0.000	0.000
36	E	81	TYR	0	-0.007	0.006	42.552	-0.003	-0.003	0.000	0.000	0.000	0.000
37	E	82	MET	0	0.027	0.012	45.073	-0.002	-0.002	0.000	0.000	0.000	0.000
38	E	83	ASP	-1	-0.848	-0.928	43.778	-0.007	-0.007	0.000	0.000	0.000	0.000
39	E	84	ARG	1	0.804	0.888	36.898	0.021	0.021	0.000	0.000	0.000	0.000
40	E	85	ALA	0	0.035	0.020	43.525	-0.002	-0.002	0.000	0.000	0.000	0.000
41	E	86	ARG	1	0.860	0.925	46.871	0.012	0.012	0.000	0.000	0.000	0.000
42	E	87	GLN	0	0.062	0.043	40.225	-0.003	-0.003	0.000	0.000	0.000	0.000
43	E	88	TYR	0	-0.006	-0.010	39.958	-0.001	-0.001	0.000	0.000	0.000	0.000
44	E	89	SER	0	0.022	0.014	45.793	-0.001	-0.001	0.000	0.000	0.000	0.000
45	E	90	THR	0	-0.026	-0.021	47.705	0.000	0.000	0.000	0.000	0.000	0.000
46	E	91	ARG	1	0.892	0.927	38.893	0.027	0.027	0.000	0.000	0.000	0.000
47	E	92	LEU	0	0.020	0.021	46.539	-0.001	-0.001	0.000	0.000	0.000	0.000
48	E	93	ALA	0	0.013	0.012	48.671	0.000	0.000	0.000	0.000	0.000	0.000
49	E	94	VAL	0	0.001	0.001	47.545	0.000	0.000	0.000	0.000	0.000	0.000
50	E	95	LEU	0	0.023	0.020	44.725	-0.001	-0.001	0.000	0.000	0.000	0.000
51	E	96	SER	0	-0.008	0.000	49.444	0.000	0.000	0.000	0.000	0.000	0.000
52	E	97	SER	0	-0.008	-0.024	52.452	0.001	0.001	0.000	0.000	0.000	0.000
53	E	98	SER	0	-0.083	-0.041	51.328	0.001	0.001	0.000	0.000	0.000	0.000
54	E	99	LEU	0	-0.010	0.016	48.651	-0.002	-0.002	0.000	0.000	0.000	0.000
55	E	100	THR	0	0.005	0.002	50.287	0.001	0.001	0.000	0.000	0.000	0.000
56	E	101	HIS	0	0.043	0.008	52.742	0.002	0.002	0.000	0.000	0.000	0.000
57	E	102	TRP	0	-0.025	-0.009	48.203	0.001	0.001	0.000	0.000	0.000	0.000
58	E	103	LYS	1	0.893	0.944	54.929	0.022	0.022	0.000	0.000	0.000	0.000
59	E	104	LYS	1	0.932	0.967	57.459	0.021	0.021	0.000	0.000	0.000	0.000
60	E	105	LEU	0	0.030	0.023	59.566	-0.001	-0.001	0.000	0.000	0.000	0.000
61	E	106	PRO	0	0.004	-0.007	59.090	0.000	0.000	0.000	0.000	0.000	0.000
62	E	107	PRO	0	-0.010	0.007	61.895	0.001	0.001	0.000	0.000	0.000	0.000
63	E	108	LEU	0	0.033	0.013	64.387	-0.001	-0.001	0.000	0.000	0.000	0.000
64	E	109	PRO	0	-0.017	-0.017	63.330	0.000	0.000	0.000	0.000	0.000	0.000
65	E	110	SER	0	0.002	0.002	66.071	0.001	0.001	0.000	0.000	0.000	0.000
66	E	111	LEU	0	-0.012	-0.010	66.770	0.000	0.000	0.000	0.000	0.000	0.000
67	E	112	THR	0	0.025	0.021	69.355	0.000	0.000	0.000	0.000	0.000	0.000
68	E	113	SER	0	0.029	0.021	72.208	0.000	0.000	0.000	0.000	0.000	0.000
69	E	114	GLN	0	-0.013	-0.004	74.378	0.001	0.001	0.000	0.000	0.000	0.000
70	E	115	PRO	0	0.041	0.015	76.621	0.000	0.000	0.000	0.000	0.000	0.000
71	E	116	HIS	0	0.039	0.004	77.836	0.000	0.000	0.000	0.000	0.000	0.000
72	E	117	GLN	0	-0.010	-0.009	79.542	0.000	0.000	0.000	0.000	0.000	0.000
73	E	118	VAL	0	0.003	0.003	74.782	0.000	0.000	0.000	0.000	0.000	0.000
74	E	119	LEU	0	-0.041	-0.020	77.974	0.000	0.000	0.000	0.000	0.000	0.000
75	E	120	ALA	0	-0.025	0.003	80.150	0.000	0.000	0.000	0.000	0.000	0.000
76	E	121	SER	0	-0.073	-0.035	78.523	0.000	0.000	0.000	0.000	0.000	0.000
77	E	122	GLU	-1	-0.903	-0.959	80.612	-0.017	-0.017	0.000	0.000	0.000	0.000
78	E	123	PRO	0	-0.034	-0.004	79.388	-0.001	-0.001	0.000	0.000	0.000	0.000
79	E	124	ILE	0	-0.008	-0.010	73.928	0.000	0.000	0.000	0.000	0.000	0.000
80	E	125	PRO	0	0.046	0.026	77.499	0.001	0.001	0.000	0.000	0.000	0.000
81	E	126	PHE	0	0.023	-0.006	78.850	0.000	0.000	0.000	0.000	0.000	0.000
82	E	127	SER	0	-0.009	-0.022	78.820	0.000	0.000	0.000	0.000	0.000	0.000
83	E	128	ASP	-1	-0.820	-0.891	74.754	-0.022	-0.022	0.000	0.000	0.000	0.000
84	E	129	LEU	0	0.030	0.014	74.827	0.000	0.000	0.000	0.000	0.000	0.000
85	E	130	GLN	0	0.024	0.037	75.988	0.000	0.000	0.000	0.000	0.000	0.000
86	E	131	GLN	0	-0.006	-0.004	71.511	0.000	0.000	0.000	0.000	0.000	0.000
87	E	132	VAL	0	0.024	0.005	70.353	0.000	0.000	0.000	0.000	0.000	0.000
88	E	133	SER	0	-0.021	-0.023	71.857	0.000	0.000	0.000	0.000	0.000	0.000
89	E	134	ARG	1	0.856	0.918	73.877	0.019	0.019	0.000	0.000	0.000	0.000
90	E	135	ILE	0	0.006	0.007	68.151	0.000	0.000	0.000	0.000	0.000	0.000
91	E	136	ALA	0	0.012	0.011	69.007	-0.001	-0.001	0.000	0.000	0.000	0.000
92	E	137	ALA	0	0.016	0.009	69.810	0.000	0.000	0.000	0.000	0.000	0.000
93	E	138	TYR	0	-0.027	-0.002	67.412	0.000	0.000	0.000	0.000	0.000	0.000
94	E	139	ALA	0	0.013	-0.004	65.596	0.000	0.000	0.000	0.000	0.000	0.000
95	E	140	TYR	0	-0.006	-0.010	66.419	0.000	0.000	0.000	0.000	0.000	0.000
96	E	141	SER	0	-0.011	-0.021	68.246	0.000	0.000	0.000	0.000	0.000	0.000
97	E	142	ALA	0	-0.012	0.004	65.165	0.000	0.000	0.000	0.000	0.000	0.000
98	E	143	LEU	0	-0.005	-0.003	62.949	-0.001	-0.001	0.000	0.000	0.000	0.000
99	E	144	SER	0	-0.032	-0.010	64.784	0.000	0.000	0.000	0.000	0.000	0.000
100	E	145	GLN	0	0.012	0.005	63.704	0.001	0.001	0.000	0.000	0.000	0.000
101	E	146	ILE	0	-0.049	-0.010	59.424	-0.001	-0.001	0.000	0.000	0.000	0.000
102	E	147	ARG	1	0.808	0.889	61.732	0.024	0.024	0.000	0.000	0.000	0.000
103	E	148	VAL	0	0.007	-0.002	58.750	-0.001	-0.001	0.000	0.000	0.000	0.000
104	E	149	ASP	-1	-0.881	-0.920	61.361	-0.024	-0.024	0.000	0.000	0.000	0.000
105	E	150	ALA	0	-0.009	-0.012	62.555	-0.001	-0.001	0.000	0.000	0.000	0.000
106	E	151	LYS	1	0.905	0.948	60.448	0.026	0.026	0.000	0.000	0.000	0.000
107	E	152	GLU	-1	-0.907	-0.946	61.327	-0.022	-0.022	0.000	0.000	0.000	0.000
108	E	153	GLU	-1	-0.957	-0.977	63.064	-0.016	-0.016	0.000	0.000	0.000	0.000
109	E	154	LEU	0	-0.026	-0.020	58.253	0.000	0.000	0.000	0.000	0.000	0.000
110	E	155	VAL	0	-0.038	-0.019	60.757	0.000	0.000	0.000	0.000	0.000	0.000
111	E	156	VAL	0	0.044	0.028	63.398	0.000	0.000	0.000	0.000	0.000	0.000
112	E	157	GLN	0	-0.020	-0.007	64.803	0.000	0.000	0.000	0.000	0.000	0.000
113	E	158	PHE	0	0.008	0.000	62.151	0.000	0.000	0.000	0.000	0.000	0.000
114	E	159	GLY	0	0.003	-0.009	66.403	0.001	0.001	0.000	0.000	0.000	0.000
115	E	160	ILE	0	-0.030	0.007	69.882	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:46:ALA)