FMO DATABASE

FMODB ID: LZN79

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

Total energy (hartree)

FMO2-HF: Electronic energy	-457147.021491
FMO2-HF: Nuclear repulsion	427832.461019
FMO2-HF: Total energy	-29314.560472
FMO2-MP2: Total energy	-29400.272984

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.
-88.19	-86.777	0.005	-0.46	-0.958	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 : 1.024 / q_NPA : 0.992

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	0.046	0.022	3.534	2.894	4.307	0.005	-0.460	-0.958	0.002
4	A	13	VAL	0	0.115	0.058	6.244	0.083	0.083	0.000	0.000	0.000	0.000
5	A	14	ASN	0	0.003	-0.013	7.986	0.673	0.673	0.000	0.000	0.000	0.000
6	A	15	SER	0	-0.083	-0.062	7.663	1.266	1.266	0.000	0.000	0.000	0.000
7	A	16	TRP	0	-0.063	-0.006	4.825	-0.692	-0.692	0.000	0.000	0.000	0.000
8	A	17	THR	0	-0.022	-0.007	9.442	2.488	2.488	0.000	0.000	0.000	0.000
9	A	18	CYS	0	-0.052	-0.049	11.658	-0.820	-0.820	0.000	0.000	0.000	0.000
10	A	19	GLU	-1	-0.911	-0.959	11.076	-23.971	-23.971	0.000	0.000	0.000	0.000
11	A	20	ASP	-1	-0.838	-0.906	7.216	-35.284	-35.284	0.000	0.000	0.000	0.000
12	A	21	PHE	0	-0.025	-0.016	9.580	0.054	0.054	0.000	0.000	0.000	0.000
13	A	22	LEU	0	-0.031	-0.021	11.500	0.803	0.803	0.000	0.000	0.000	0.000
14	A	23	ALA	0	-0.021	0.003	10.278	0.790	0.790	0.000	0.000	0.000	0.000
15	A	24	VAL	0	-0.110	-0.032	8.671	-0.688	-0.688	0.000	0.000	0.000	0.000
16	A	25	ASP	-1	-0.836	-0.939	11.119	-15.133	-15.133	0.000	0.000	0.000	0.000
17	A	26	GLU	-1	-0.858	-0.939	13.995	-14.242	-14.242	0.000	0.000	0.000	0.000
18	A	27	SER	0	-0.057	-0.014	16.582	0.773	0.773	0.000	0.000	0.000	0.000
19	A	28	PHE	0	-0.080	-0.050	11.924	0.189	0.189	0.000	0.000	0.000	0.000
20	A	29	GLN	0	-0.015	-0.001	12.997	0.202	0.202	0.000	0.000	0.000	0.000
21	A	30	PRO	0	0.069	0.025	14.607	-0.200	-0.200	0.000	0.000	0.000	0.000
22	A	31	THR	0	-0.011	0.005	12.248	0.259	0.259	0.000	0.000	0.000	0.000
23	A	32	ALA	0	-0.019	-0.009	10.626	-0.331	-0.331	0.000	0.000	0.000	0.000
24	A	33	VAL	0	0.013	0.009	11.908	-0.350	-0.350	0.000	0.000	0.000	0.000
25	A	34	GLY	0	0.070	0.036	15.176	0.298	0.298	0.000	0.000	0.000	0.000
26	A	35	PHE	0	-0.062	-0.026	9.553	-0.205	-0.205	0.000	0.000	0.000	0.000
27	A	36	ALA	0	-0.027	-0.032	12.700	-0.044	-0.044	0.000	0.000	0.000	0.000
28	A	37	GLU	-1	-0.908	-0.964	13.722	-12.688	-12.688	0.000	0.000	0.000	0.000
29	A	38	ALA	0	-0.003	0.015	15.886	0.404	0.404	0.000	0.000	0.000	0.000
30	A	39	LEU	0	-0.101	-0.060	10.891	0.064	0.064	0.000	0.000	0.000	0.000
31	A	40	ASN	0	-0.092	-0.049	13.915	0.071	0.071	0.000	0.000	0.000	0.000
32	A	41	ASN	0	0.038	-0.002	17.554	-0.269	-0.269	0.000	0.000	0.000	0.000
33	A	42	LYS	1	0.960	1.024	18.629	14.069	14.069	0.000	0.000	0.000	0.000
34	A	43	ASP	-1	-0.830	-0.907	22.289	-10.650	-10.650	0.000	0.000	0.000	0.000
35	A	44	LYS	1	0.812	0.895	24.607	9.402	9.402	0.000	0.000	0.000	0.000
36	A	45	PRO	0	-0.014	-0.023	22.023	0.019	0.019	0.000	0.000	0.000	0.000
37	A	46	GLU	-1	-0.973	-1.000	23.595	-9.791	-9.791	0.000	0.000	0.000	0.000
38	A	47	ASP	-1	-0.894	-0.938	26.631	-9.121	-9.121	0.000	0.000	0.000	0.000
39	A	48	ALA	0	-0.029	0.006	22.420	0.040	0.040	0.000	0.000	0.000	0.000
40	A	49	VAL	0	0.027	0.017	24.552	0.155	0.155	0.000	0.000	0.000	0.000
41	A	50	LEU	0	-0.050	-0.020	20.079	-0.405	-0.405	0.000	0.000	0.000	0.000
42	A	51	ASP	-1	-0.826	-0.921	23.444	-9.848	-9.848	0.000	0.000	0.000	0.000
43	A	52	VAL	0	0.008	-0.012	22.987	-0.257	-0.257	0.000	0.000	0.000	0.000
44	A	53	GLN	0	-0.005	0.002	24.433	-0.093	-0.093	0.000	0.000	0.000	0.000
45	A	54	GLY	0	0.055	0.042	25.434	-0.056	-0.056	0.000	0.000	0.000	0.000
46	A	55	ILE	0	0.034	0.007	19.184	-0.244	-0.244	0.000	0.000	0.000	0.000
47	A	56	ALA	0	-0.030	0.009	21.427	-0.406	-0.406	0.000	0.000	0.000	0.000
48	A	57	THR	0	-0.064	-0.043	23.431	0.057	0.057	0.000	0.000	0.000	0.000
49	A	58	VAL	0	0.032	0.016	21.053	-0.099	-0.099	0.000	0.000	0.000	0.000
50	A	59	THR	0	-0.015	-0.026	17.737	-0.602	-0.602	0.000	0.000	0.000	0.000
51	A	60	PRO	0	0.016	0.012	20.044	-0.523	-0.523	0.000	0.000	0.000	0.000
52	A	61	ALA	0	0.020	0.019	22.419	-0.101	-0.101	0.000	0.000	0.000	0.000
53	A	62	ILE	0	0.023	0.012	17.158	-0.287	-0.287	0.000	0.000	0.000	0.000
54	A	63	VAL	0	-0.007	-0.001	17.632	-0.604	-0.604	0.000	0.000	0.000	0.000
55	A	64	GLN	0	-0.003	0.003	19.397	-0.488	-0.488	0.000	0.000	0.000	0.000
56	A	65	ALA	0	-0.003	-0.015	21.324	-0.145	-0.145	0.000	0.000	0.000	0.000
57	A	67	THR	0	-0.035	-0.021	18.269	-0.774	-0.774	0.000	0.000	0.000	0.000
58	A	68	GLN	0	-0.092	-0.053	20.263	0.230	0.230	0.000	0.000	0.000	0.000
59	A	69	ASP	-1	-0.896	-0.948	20.156	-14.355	-14.355	0.000	0.000	0.000	0.000
60	A	70	LYS	1	0.969	0.982	15.725	15.476	15.476	0.000	0.000	0.000	0.000
61	A	71	GLN	0	0.038	0.033	14.435	-1.975	-1.975	0.000	0.000	0.000	0.000
62	A	72	ALA	0	-0.009	0.010	15.480	-0.309	-0.309	0.000	0.000	0.000	0.000
63	A	73	ASN	0	-0.014	-0.019	13.398	-0.496	-0.496	0.000	0.000	0.000	0.000
64	A	74	PHE	0	0.066	0.019	11.310	0.876	0.876	0.000	0.000	0.000	0.000
65	A	75	LYS	1	0.909	0.967	13.728	20.656	20.656	0.000	0.000	0.000	0.000
66	A	76	ASP	-1	-0.900	-0.961	15.107	-15.069	-15.069	0.000	0.000	0.000	0.000
67	A	77	LYS	1	0.880	0.943	17.642	15.157	15.157	0.000	0.000	0.000	0.000
68	A	78	VAL	0	-0.001	0.013	15.425	0.632	0.632	0.000	0.000	0.000	0.000
69	A	79	LYS	1	0.894	0.946	18.237	15.608	15.608	0.000	0.000	0.000	0.000
70	A	80	GLY	0	0.021	0.022	21.049	0.519	0.519	0.000	0.000	0.000	0.000
71	A	81	GLU	-1	-0.930	-0.990	21.606	-11.510	-11.510	0.000	0.000	0.000	0.000
72	A	82	TRP	0	-0.012	0.031	22.059	0.354	0.354	0.000	0.000	0.000	0.000
73	A	83	ASP	-1	-0.907	-0.940	23.960	-10.978	-10.978	0.000	0.000	0.000	0.000
74	A	84	LYS	1	0.842	0.939	26.885	11.320	11.320	0.000	0.000	0.000	0.000
75	A	85	ILE	0	-0.082	-0.080	25.990	0.032	0.032	0.000	0.000	0.000	0.000

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