FMO DATABASE

FMODB ID: G6K81

Calculation Name: 3BEY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BEY

Chain ID: A

ChEMBL ID:

UniProt ID: O27018

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	88
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-498855.638744
FMO2-HF: Nuclear repulsion	464651.926849
FMO2-HF: Total energy	-34203.711895
FMO2-MP2: Total energy	-34301.654692

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:7:ARG)

Summations of interaction energy for fragment #1(A:7:ARG)

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.
-113.181	-107.198	6.845	-5.99	-6.837	-0.037

Interaction energy analysis for fragmet #1(A:7:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.001 / q_NPA : 0.984

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

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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	9	LEU	0	0.005	-0.010	3.227	0.313	2.859	0.082	-1.168	-1.460	0.004
4	A	10	GLU	-1	-0.947	-0.972	1.781	-60.320	-57.423	6.741	-4.692	-4.945	-0.039
5	A	11	GLU	-1	-0.921	-0.950	3.482	-28.169	-27.629	0.022	-0.130	-0.432	-0.002
6	A	12	LEU	0	-0.063	-0.029	6.425	3.456	3.456	0.000	0.000	0.000	0.000
7	A	13	PRO	0	0.047	0.017	8.042	0.683	0.683	0.000	0.000	0.000	0.000
8	A	14	GLU	-1	-0.891	-0.937	8.925	-15.714	-15.714	0.000	0.000	0.000	0.000
9	A	15	VAL	0	-0.006	-0.009	9.809	0.557	0.557	0.000	0.000	0.000	0.000
10	A	16	ALA	0	0.005	0.020	6.748	0.430	0.430	0.000	0.000	0.000	0.000
11	A	17	GLU	-1	-0.833	-0.907	8.575	-17.328	-17.328	0.000	0.000	0.000	0.000
12	A	18	SER	0	-0.063	-0.032	11.197	1.002	1.002	0.000	0.000	0.000	0.000
13	A	19	PHE	0	-0.014	-0.017	9.085	0.559	0.559	0.000	0.000	0.000	0.000
14	A	20	LYN	0	0.015	0.032	10.119	-0.146	-0.146	0.000	0.000	0.000	0.000
15	A	21	ASN	0	-0.027	-0.031	11.896	1.202	1.202	0.000	0.000	0.000	0.000
16	A	22	PHE	0	-0.029	-0.008	15.341	0.666	0.666	0.000	0.000	0.000	0.000
17	A	23	ARG	1	0.899	0.916	9.355	21.089	21.089	0.000	0.000	0.000	0.000
18	A	24	GLU	-1	-0.853	-0.907	15.710	-14.385	-14.385	0.000	0.000	0.000	0.000
19	A	25	ALA	0	-0.015	-0.004	17.337	0.634	0.634	0.000	0.000	0.000	0.000
20	A	26	VAL	0	-0.055	-0.034	18.677	0.579	0.579	0.000	0.000	0.000	0.000
21	A	27	ARG	1	0.784	0.898	16.693	15.458	15.458	0.000	0.000	0.000	0.000
22	A	28	SER	0	-0.022	-0.042	20.570	0.584	0.584	0.000	0.000	0.000	0.000
23	A	29	GLU	-1	-0.828	-0.892	22.682	-9.479	-9.479	0.000	0.000	0.000	0.000
24	A	30	GLY	0	-0.002	-0.003	25.227	-0.042	-0.042	0.000	0.000	0.000	0.000
25	A	31	LYS	1	0.773	0.872	28.742	9.889	9.889	0.000	0.000	0.000	0.000
26	A	32	LEU	0	-0.002	0.008	27.488	0.171	0.171	0.000	0.000	0.000	0.000
27	A	33	THR	0	-0.019	-0.046	28.401	-0.285	-0.285	0.000	0.000	0.000	0.000
28	A	34	GLU	-1	-0.800	-0.928	22.043	-12.833	-12.833	0.000	0.000	0.000	0.000
29	A	35	ARG	1	0.875	0.922	25.463	9.383	9.383	0.000	0.000	0.000	0.000
30	A	36	GLU	-1	-0.827	-0.881	27.115	-9.652	-9.652	0.000	0.000	0.000	0.000
31	A	37	LYS	1	0.846	0.928	23.308	11.282	11.282	0.000	0.000	0.000	0.000
32	A	38	LEU	0	0.016	0.027	21.289	-0.416	-0.416	0.000	0.000	0.000	0.000
33	A	39	LEU	0	0.005	0.011	22.780	-0.353	-0.353	0.000	0.000	0.000	0.000
34	A	40	ILE	0	0.009	-0.003	24.177	-0.076	-0.076	0.000	0.000	0.000	0.000
35	A	41	SER	0	0.016	0.004	19.313	-0.252	-0.252	0.000	0.000	0.000	0.000
36	A	42	VAL	0	-0.002	0.017	20.357	-0.584	-0.584	0.000	0.000	0.000	0.000
37	A	43	ALA	0	0.018	0.012	21.899	-0.145	-0.145	0.000	0.000	0.000	0.000
38	A	44	CYS	0	-0.040	-0.034	21.296	0.141	0.141	0.000	0.000	0.000	0.000
39	A	45	SER	0	-0.045	-0.026	18.268	-0.547	-0.547	0.000	0.000	0.000	0.000
40	A	46	VAL	0	0.027	0.017	19.644	-0.308	-0.308	0.000	0.000	0.000	0.000
41	A	47	ALA	0	-0.018	0.004	22.519	0.173	0.173	0.000	0.000	0.000	0.000
42	A	48	VAL	0	-0.031	-0.024	18.240	0.252	0.252	0.000	0.000	0.000	0.000
43	A	49	ARG	1	0.809	0.881	17.817	14.871	14.871	0.000	0.000	0.000	0.000
44	A	50	CYS	0	0.032	0.023	12.931	-1.392	-1.392	0.000	0.000	0.000	0.000
45	A	51	ASP	-1	-0.782	-0.863	15.002	-16.671	-16.671	0.000	0.000	0.000	0.000
46	A	52	ALA	0	-0.031	-0.017	10.927	-0.085	-0.085	0.000	0.000	0.000	0.000
47	A	54	THR	0	0.012	-0.014	14.715	0.727	0.727	0.000	0.000	0.000	0.000
48	A	55	ARG	1	0.919	0.968	12.306	21.013	21.013	0.000	0.000	0.000	0.000
49	A	56	ARG	1	0.825	0.897	12.267	20.372	20.372	0.000	0.000	0.000	0.000
50	A	57	HIS	0	0.009	-0.014	15.182	0.277	0.277	0.000	0.000	0.000	0.000
51	A	58	ALA	0	0.012	0.004	18.136	0.750	0.750	0.000	0.000	0.000	0.000
52	A	59	GLU	-1	-0.859	-0.921	14.038	-20.150	-20.150	0.000	0.000	0.000	0.000
53	A	60	GLU	-1	-0.753	-0.848	15.726	-17.065	-17.065	0.000	0.000	0.000	0.000
54	A	61	ALA	0	-0.039	-0.020	19.721	0.690	0.690	0.000	0.000	0.000	0.000
55	A	62	LEU	0	-0.032	-0.013	21.435	0.541	0.541	0.000	0.000	0.000	0.000
56	A	63	GLU	-1	-0.963	-0.976	18.934	-15.735	-15.735	0.000	0.000	0.000	0.000
57	A	64	ALA	0	-0.048	-0.015	23.204	0.359	0.359	0.000	0.000	0.000	0.000
58	A	65	GLY	0	-0.040	-0.021	25.301	0.493	0.493	0.000	0.000	0.000	0.000
59	A	66	ILE	0	-0.084	-0.028	25.265	0.455	0.455	0.000	0.000	0.000	0.000
60	A	67	THR	0	0.000	-0.039	26.867	-0.273	-0.273	0.000	0.000	0.000	0.000
61	A	68	GLU	-1	-0.885	-0.964	25.433	-11.524	-11.524	0.000	0.000	0.000	0.000
62	A	69	GLY	0	-0.019	-0.003	27.615	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	70	GLU	-1	-0.760	-0.841	29.719	-9.848	-9.848	0.000	0.000	0.000	0.000
64	A	71	LEU	0	0.006	0.002	23.323	-0.070	-0.070	0.000	0.000	0.000	0.000
65	A	72	ALA	0	-0.015	-0.002	27.122	-0.160	-0.160	0.000	0.000	0.000	0.000
66	A	73	GLU	-1	-0.894	-0.942	28.929	-8.991	-8.991	0.000	0.000	0.000	0.000
67	A	74	ALA	0	-0.009	-0.005	26.751	0.067	0.067	0.000	0.000	0.000	0.000
68	A	75	ALA	0	-0.023	-0.018	25.899	-0.117	-0.117	0.000	0.000	0.000	0.000
69	A	76	ALA	0	0.003	0.006	27.387	0.044	0.044	0.000	0.000	0.000	0.000
70	A	77	VAL	0	0.021	0.006	30.326	0.176	0.176	0.000	0.000	0.000	0.000
71	A	78	ALA	0	-0.002	0.001	26.153	0.119	0.119	0.000	0.000	0.000	0.000
72	A	79	ALA	0	-0.027	-0.017	28.247	0.000	0.000	0.000	0.000	0.000	0.000
73	A	80	LEU	0	0.006	0.009	29.980	0.204	0.204	0.000	0.000	0.000	0.000
74	A	81	ILE	0	0.023	0.012	29.476	0.228	0.228	0.000	0.000	0.000	0.000
75	A	82	ARG	1	0.850	0.936	23.926	11.876	11.876	0.000	0.000	0.000	0.000
76	A	83	ALA	0	0.005	0.007	30.493	0.144	0.144	0.000	0.000	0.000	0.000
77	A	84	GLY	0	0.020	0.009	33.978	0.233	0.233	0.000	0.000	0.000	0.000
78	A	85	SER	0	-0.021	-0.031	31.357	0.141	0.141	0.000	0.000	0.000	0.000
79	A	86	ALA	0	0.003	0.012	32.986	0.126	0.126	0.000	0.000	0.000	0.000
80	A	87	MET	0	-0.002	-0.014	34.548	0.195	0.195	0.000	0.000	0.000	0.000
81	A	88	ASN	0	-0.025	-0.007	36.245	0.344	0.344	0.000	0.000	0.000	0.000
82	A	89	THR	0	-0.037	-0.019	34.714	0.145	0.145	0.000	0.000	0.000	0.000
83	A	90	ALA	0	-0.012	-0.007	37.272	0.134	0.134	0.000	0.000	0.000	0.000
84	A	91	SER	0	-0.032	-0.024	39.803	0.225	0.225	0.000	0.000	0.000	0.000
85	A	92	ALA	0	0.015	0.001	40.450	0.188	0.188	0.000	0.000	0.000	0.000
86	A	93	ILE	0	-0.053	-0.013	42.219	0.058	0.058	0.000	0.000	0.000	0.000
87	A	94	PHE	0	-0.067	-0.023	44.458	0.190	0.190	0.000	0.000	0.000	0.000
88	A	95	ARG	1	0.979	0.993	47.057	6.047	6.047	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ARG)