FMO DATABASE

FMODB ID: MVN9Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-458618.098863
FMO2-HF: Nuclear repulsion	429302.330304
FMO2-HF: Total energy	-29315.768558
FMO2-MP2: Total energy	-29401.401822

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.
-89.967	-88.502	-0.004	-0.559	-0.902	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 : 0.998 / q_NPA : 0.980

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	0.028	0.021	3.866	1.019	2.400	-0.003	-0.552	-0.826	0.002
4	A	13	VAL	0	0.089	0.030	6.136	0.631	0.631	0.000	0.000	0.000	0.000
5	A	14	ASN	0	0.029	0.006	8.253	0.936	0.936	0.000	0.000	0.000	0.000
6	A	15	SER	0	-0.053	-0.032	8.203	2.350	2.350	0.000	0.000	0.000	0.000
7	A	16	TRP	0	-0.043	-0.005	4.675	-0.735	-0.651	-0.001	-0.007	-0.076	0.000
8	A	17	THR	0	-0.040	-0.045	9.164	1.717	1.717	0.000	0.000	0.000	0.000
9	A	18	CYS	0	-0.039	-0.034	11.277	-0.699	-0.699	0.000	0.000	0.000	0.000
10	A	19	GLU	-1	-0.885	-0.909	10.812	-24.294	-24.294	0.000	0.000	0.000	0.000
11	A	20	ASP	-1	-0.777	-0.868	7.125	-34.595	-34.595	0.000	0.000	0.000	0.000
12	A	21	PHE	0	-0.011	-0.012	9.107	0.022	0.022	0.000	0.000	0.000	0.000
13	A	22	LEU	0	-0.020	-0.011	11.168	0.683	0.683	0.000	0.000	0.000	0.000
14	A	23	ALA	0	-0.022	0.006	9.255	0.560	0.560	0.000	0.000	0.000	0.000
15	A	24	VAL	0	-0.089	-0.031	8.336	-0.858	-0.858	0.000	0.000	0.000	0.000
16	A	25	ASP	-1	-0.795	-0.883	10.627	-15.115	-15.115	0.000	0.000	0.000	0.000
17	A	26	GLU	-1	-0.884	-0.951	13.681	-13.946	-13.946	0.000	0.000	0.000	0.000
18	A	27	SER	0	-0.070	-0.050	16.562	0.723	0.723	0.000	0.000	0.000	0.000
19	A	28	PHE	0	-0.083	-0.050	12.079	0.124	0.124	0.000	0.000	0.000	0.000
20	A	29	GLN	0	-0.022	-0.006	13.139	0.148	0.148	0.000	0.000	0.000	0.000
21	A	30	PRO	0	0.066	0.025	14.321	-0.191	-0.191	0.000	0.000	0.000	0.000
22	A	31	THR	0	0.000	0.001	13.290	0.381	0.381	0.000	0.000	0.000	0.000
23	A	32	ALA	0	-0.011	-0.003	10.742	-0.364	-0.364	0.000	0.000	0.000	0.000
24	A	33	VAL	0	0.008	0.002	12.056	-0.379	-0.379	0.000	0.000	0.000	0.000
25	A	34	GLY	0	0.053	0.025	15.263	0.265	0.265	0.000	0.000	0.000	0.000
26	A	35	PHE	0	-0.037	-0.017	10.271	0.001	0.001	0.000	0.000	0.000	0.000
27	A	36	ALA	0	-0.009	-0.007	12.887	-0.166	-0.166	0.000	0.000	0.000	0.000
28	A	37	GLU	-1	-0.829	-0.907	14.008	-12.698	-12.698	0.000	0.000	0.000	0.000
29	A	38	ALA	0	0.025	0.018	16.075	0.260	0.260	0.000	0.000	0.000	0.000
30	A	39	LEU	0	-0.070	-0.037	10.940	0.084	0.084	0.000	0.000	0.000	0.000
31	A	40	ASN	0	-0.134	-0.086	14.200	0.267	0.267	0.000	0.000	0.000	0.000
32	A	41	ASN	0	-0.046	-0.030	18.035	0.166	0.166	0.000	0.000	0.000	0.000
33	A	42	LYS	1	0.852	0.932	18.321	14.167	14.167	0.000	0.000	0.000	0.000
34	A	43	ASP	-1	-0.806	-0.885	22.888	-10.536	-10.536	0.000	0.000	0.000	0.000
35	A	44	LYS	1	0.715	0.815	25.331	9.456	9.456	0.000	0.000	0.000	0.000
36	A	45	PRO	0	-0.060	-0.042	22.119	-0.092	-0.092	0.000	0.000	0.000	0.000
37	A	46	GLU	-1	-0.851	-0.917	23.695	-10.223	-10.223	0.000	0.000	0.000	0.000
38	A	47	ASP	-1	-0.865	-0.908	26.958	-9.186	-9.186	0.000	0.000	0.000	0.000
39	A	48	ALA	0	-0.017	-0.007	22.998	0.101	0.101	0.000	0.000	0.000	0.000
40	A	49	VAL	0	-0.004	0.005	24.877	-0.069	-0.069	0.000	0.000	0.000	0.000
41	A	50	LEU	0	-0.013	-0.002	19.843	-0.312	-0.312	0.000	0.000	0.000	0.000
42	A	51	ASP	-1	-0.819	-0.918	23.784	-9.922	-9.922	0.000	0.000	0.000	0.000
43	A	52	VAL	0	-0.003	-0.014	23.281	-0.326	-0.326	0.000	0.000	0.000	0.000
44	A	53	GLN	0	-0.013	0.006	24.211	-0.076	-0.076	0.000	0.000	0.000	0.000
45	A	54	GLY	0	0.074	0.047	25.563	-0.026	-0.026	0.000	0.000	0.000	0.000
46	A	55	ILE	0	0.008	0.000	19.127	-0.273	-0.273	0.000	0.000	0.000	0.000
47	A	56	ALA	0	-0.035	-0.008	21.283	-0.424	-0.424	0.000	0.000	0.000	0.000
48	A	57	THR	0	-0.049	-0.033	23.207	0.059	0.059	0.000	0.000	0.000	0.000
49	A	58	VAL	0	0.014	0.012	20.550	-0.099	-0.099	0.000	0.000	0.000	0.000
50	A	59	THR	0	-0.010	-0.022	17.609	-0.589	-0.589	0.000	0.000	0.000	0.000
51	A	60	PRO	0	0.014	0.006	19.679	-0.494	-0.494	0.000	0.000	0.000	0.000
52	A	61	ALA	0	0.025	0.023	22.031	-0.028	-0.028	0.000	0.000	0.000	0.000
53	A	62	ILE	0	0.018	0.006	16.741	-0.251	-0.251	0.000	0.000	0.000	0.000
54	A	63	VAL	0	0.006	0.015	17.392	-0.529	-0.529	0.000	0.000	0.000	0.000
55	A	64	GLN	0	-0.003	0.004	19.101	-0.367	-0.367	0.000	0.000	0.000	0.000
56	A	65	ALA	0	-0.001	-0.008	20.805	-0.066	-0.066	0.000	0.000	0.000	0.000
57	A	67	THR	0	-0.037	-0.024	18.336	-0.592	-0.592	0.000	0.000	0.000	0.000
58	A	68	GLN	0	-0.041	-0.016	20.289	0.167	0.167	0.000	0.000	0.000	0.000
59	A	69	ASP	-1	-0.867	-0.925	20.046	-14.641	-14.641	0.000	0.000	0.000	0.000
60	A	70	LYS	1	0.929	0.954	15.706	15.041	15.041	0.000	0.000	0.000	0.000
61	A	71	GLN	0	0.008	0.002	14.986	-1.623	-1.623	0.000	0.000	0.000	0.000
62	A	72	ALA	0	0.002	0.019	15.684	-0.472	-0.472	0.000	0.000	0.000	0.000
63	A	73	ASN	0	-0.045	-0.042	12.746	-0.581	-0.581	0.000	0.000	0.000	0.000
64	A	74	PHE	0	0.041	0.013	10.839	1.036	1.036	0.000	0.000	0.000	0.000
65	A	75	LYS	1	0.838	0.922	13.538	19.608	19.608	0.000	0.000	0.000	0.000
66	A	76	ASP	-1	-0.813	-0.895	15.010	-15.512	-15.512	0.000	0.000	0.000	0.000
67	A	77	LYS	1	0.856	0.921	17.010	14.942	14.942	0.000	0.000	0.000	0.000
68	A	78	VAL	0	0.012	0.005	15.208	0.678	0.678	0.000	0.000	0.000	0.000
69	A	79	LYS	1	0.872	0.938	18.403	15.289	15.289	0.000	0.000	0.000	0.000
70	A	80	GLY	0	0.016	0.018	21.181	0.515	0.515	0.000	0.000	0.000	0.000
71	A	81	GLU	-1	-0.849	-0.929	21.417	-11.390	-11.390	0.000	0.000	0.000	0.000
72	A	82	TRP	0	0.011	0.016	22.087	0.349	0.349	0.000	0.000	0.000	0.000
73	A	83	ASP	-1	-0.875	-0.929	23.928	-10.703	-10.703	0.000	0.000	0.000	0.000
74	A	84	LYS	1	0.676	0.836	25.464	11.660	11.660	0.000	0.000	0.000	0.000
75	A	85	ILE	0	-0.063	-0.044	26.307	0.070	0.070	0.000	0.000	0.000	0.000

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