FMO DATABASE

FMODB ID: 948M2

Calculation Name: 1BG8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1BG8

Chain ID: A

ChEMBL ID:

UniProt ID: P0AES9

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptHSide
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	75
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-457242.89585
FMO2-HF: Nuclear repulsion	427927.399704
FMO2-HF: Total energy	-29315.496147
FMO2-MP2: Total energy	-29401.167824

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:10:LYS)

Summations of interaction energy for fragment #1(A:10:LYS)

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.
-91.319	-89.706	-0.007	-0.591	-1.015	0.002

Interaction energy analysis for fragmet #1(A:10:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.005 / q_NPA : 0.985

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	12	PRO	0	0.039	0.018	3.837	2.049	3.568	-0.006	-0.585	-0.928	0.002
4	A	13	VAL	0	0.092	0.040	6.202	0.239	0.239	0.000	0.000	0.000	0.000
5	A	14	ASN	0	0.002	-0.005	7.940	0.805	0.805	0.000	0.000	0.000	0.000
6	A	15	SER	0	-0.054	-0.045	7.855	1.989	1.989	0.000	0.000	0.000	0.000
7	A	16	TRP	0	-0.074	-0.013	4.736	-0.391	-0.297	-0.001	-0.006	-0.087	0.000
8	A	17	THR	0	-0.022	-0.031	9.499	1.787	1.787	0.000	0.000	0.000	0.000
9	A	18	CYS	0	-0.057	-0.049	11.854	-0.774	-0.774	0.000	0.000	0.000	0.000
10	A	19	GLU	-1	-0.868	-0.913	10.867	-24.961	-24.961	0.000	0.000	0.000	0.000
11	A	20	ASP	-1	-0.790	-0.866	6.913	-36.460	-36.460	0.000	0.000	0.000	0.000
12	A	21	PHE	0	-0.006	-0.012	9.662	-0.034	-0.034	0.000	0.000	0.000	0.000
13	A	22	LEU	0	-0.031	-0.014	11.451	0.730	0.730	0.000	0.000	0.000	0.000
14	A	23	ALA	0	-0.029	0.001	9.920	0.783	0.783	0.000	0.000	0.000	0.000
15	A	24	VAL	0	-0.089	-0.027	8.592	-0.761	-0.761	0.000	0.000	0.000	0.000
16	A	25	ASP	-1	-0.807	-0.896	11.097	-15.191	-15.191	0.000	0.000	0.000	0.000
17	A	26	GLU	-1	-0.877	-0.952	13.987	-14.048	-14.048	0.000	0.000	0.000	0.000
18	A	27	SER	0	-0.060	-0.032	16.473	0.786	0.786	0.000	0.000	0.000	0.000
19	A	28	PHE	0	-0.091	-0.054	11.948	0.168	0.168	0.000	0.000	0.000	0.000
20	A	29	GLN	0	-0.026	-0.015	12.989	0.092	0.092	0.000	0.000	0.000	0.000
21	A	30	PRO	0	0.074	0.025	14.589	-0.194	-0.194	0.000	0.000	0.000	0.000
22	A	31	THR	0	-0.011	0.000	12.616	0.370	0.370	0.000	0.000	0.000	0.000
23	A	32	ALA	0	-0.012	0.002	10.678	-0.325	-0.325	0.000	0.000	0.000	0.000
24	A	33	VAL	0	0.005	0.005	11.889	-0.301	-0.301	0.000	0.000	0.000	0.000
25	A	34	GLY	0	0.069	0.034	15.149	0.327	0.327	0.000	0.000	0.000	0.000
26	A	35	PHE	0	-0.052	-0.023	9.541	-0.137	-0.137	0.000	0.000	0.000	0.000
27	A	36	ALA	0	-0.018	-0.021	12.606	0.012	0.012	0.000	0.000	0.000	0.000
28	A	37	GLU	-1	-0.836	-0.920	13.693	-12.675	-12.675	0.000	0.000	0.000	0.000
29	A	38	ALA	0	0.012	0.020	15.937	0.415	0.415	0.000	0.000	0.000	0.000
30	A	39	LEU	0	-0.072	-0.045	10.663	0.126	0.126	0.000	0.000	0.000	0.000
31	A	40	ASN	0	-0.145	-0.087	13.762	0.159	0.159	0.000	0.000	0.000	0.000
32	A	41	ASN	0	0.002	-0.033	17.522	-0.118	-0.118	0.000	0.000	0.000	0.000
33	A	42	LYS	1	0.863	0.977	18.053	14.302	14.302	0.000	0.000	0.000	0.000
34	A	43	ASP	-1	-0.822	-0.906	22.267	-10.585	-10.585	0.000	0.000	0.000	0.000
35	A	44	LYS	1	0.722	0.820	24.590	9.328	9.328	0.000	0.000	0.000	0.000
36	A	45	PRO	0	-0.018	-0.021	21.851	0.021	0.021	0.000	0.000	0.000	0.000
37	A	46	GLU	-1	-0.884	-0.936	23.595	-10.131	-10.131	0.000	0.000	0.000	0.000
38	A	47	ASP	-1	-0.878	-0.916	26.645	-9.195	-9.195	0.000	0.000	0.000	0.000
39	A	48	ALA	0	-0.018	0.009	22.401	0.048	0.048	0.000	0.000	0.000	0.000
40	A	49	VAL	0	0.013	0.012	24.545	0.150	0.150	0.000	0.000	0.000	0.000
41	A	50	LEU	0	-0.043	-0.021	19.744	-0.424	-0.424	0.000	0.000	0.000	0.000
42	A	51	ASP	-1	-0.813	-0.913	23.440	-9.859	-9.859	0.000	0.000	0.000	0.000
43	A	52	VAL	0	0.005	-0.015	23.355	-0.276	-0.276	0.000	0.000	0.000	0.000
44	A	53	GLN	0	-0.015	0.000	24.422	-0.076	-0.076	0.000	0.000	0.000	0.000
45	A	54	GLY	0	0.062	0.048	25.414	-0.060	-0.060	0.000	0.000	0.000	0.000
46	A	55	ILE	0	0.020	-0.003	19.092	-0.261	-0.261	0.000	0.000	0.000	0.000
47	A	56	ALA	0	-0.024	0.003	21.404	-0.405	-0.405	0.000	0.000	0.000	0.000
48	A	57	THR	0	-0.066	-0.050	23.414	0.052	0.052	0.000	0.000	0.000	0.000
49	A	58	VAL	0	0.028	0.016	20.758	-0.099	-0.099	0.000	0.000	0.000	0.000
50	A	59	THR	0	-0.003	-0.013	17.787	-0.630	-0.630	0.000	0.000	0.000	0.000
51	A	60	PRO	0	0.026	0.014	20.007	-0.501	-0.501	0.000	0.000	0.000	0.000
52	A	61	ALA	0	0.017	0.023	22.384	-0.101	-0.101	0.000	0.000	0.000	0.000
53	A	62	ILE	0	0.015	0.006	17.144	-0.256	-0.256	0.000	0.000	0.000	0.000
54	A	63	VAL	0	0.001	0.008	17.512	-0.574	-0.574	0.000	0.000	0.000	0.000
55	A	64	GLN	0	-0.017	-0.004	19.352	-0.375	-0.375	0.000	0.000	0.000	0.000
56	A	65	ALA	0	-0.001	-0.015	21.264	-0.126	-0.126	0.000	0.000	0.000	0.000
57	A	67	THR	0	-0.035	-0.021	18.352	-0.755	-0.755	0.000	0.000	0.000	0.000
58	A	68	GLN	0	-0.038	-0.016	20.229	0.168	0.168	0.000	0.000	0.000	0.000
59	A	69	ASP	-1	-0.850	-0.915	20.164	-14.382	-14.382	0.000	0.000	0.000	0.000
60	A	70	LYS	1	0.921	0.947	15.668	15.085	15.085	0.000	0.000	0.000	0.000
61	A	71	GLN	0	0.009	0.012	14.515	-1.672	-1.672	0.000	0.000	0.000	0.000
62	A	72	ALA	0	0.014	0.030	15.475	-0.293	-0.293	0.000	0.000	0.000	0.000
63	A	73	ASN	0	-0.021	-0.025	12.947	-0.661	-0.661	0.000	0.000	0.000	0.000
64	A	74	PHE	0	0.056	0.017	11.079	0.965	0.965	0.000	0.000	0.000	0.000
65	A	75	LYS	1	0.860	0.928	13.414	19.775	19.775	0.000	0.000	0.000	0.000
66	A	76	ASP	-1	-0.822	-0.894	15.053	-15.598	-15.598	0.000	0.000	0.000	0.000
67	A	77	LYS	1	0.877	0.934	17.584	15.048	15.048	0.000	0.000	0.000	0.000
68	A	78	VAL	0	0.009	0.012	15.364	0.664	0.664	0.000	0.000	0.000	0.000
69	A	79	LYS	1	0.868	0.931	18.289	15.507	15.507	0.000	0.000	0.000	0.000
70	A	80	GLY	0	0.014	0.017	21.001	0.530	0.530	0.000	0.000	0.000	0.000
71	A	81	GLU	-1	-0.838	-0.921	21.645	-11.379	-11.379	0.000	0.000	0.000	0.000
72	A	82	TRP	0	-0.005	0.039	22.030	0.370	0.370	0.000	0.000	0.000	0.000
73	A	83	ASP	-1	-0.901	-0.938	23.919	-10.793	-10.793	0.000	0.000	0.000	0.000
74	A	84	LYS	1	0.708	0.854	26.054	11.662	11.662	0.000	0.000	0.000	0.000
75	A	85	ILE	0	-0.078	-0.086	26.006	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:LYS)