FMO DATABASE

FMODB ID: V5G11

Calculation Name: 4BGJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4BGJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Y5W7

Base Structure: X-ray

Registration Date: 2023-09-19

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	125
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1161859.032889
FMO2-HF: Nuclear repulsion	1110784.287853
FMO2-HF: Total energy	-51074.745037
FMO2-MP2: Total energy	-51227.705482

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:506:PRO)

Summations of interaction energy for fragment #1(A:506:PRO)

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.
-3.595	-2.098	-0.022	-0.566	-0.908	0.002

Interaction energy analysis for fragmet #1(A:506:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.024

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	508	ASN	0	0.038	0.011	3.826	-0.766	0.684	-0.021	-0.544	-0.885	0.002
4	A	509	LEU	0	-0.019	-0.011	6.233	0.200	0.200	0.000	0.000	0.000	0.000
5	A	510	ALA	0	0.060	0.042	9.590	0.115	0.115	0.000	0.000	0.000	0.000
6	A	511	ALA	0	-0.079	-0.027	8.363	0.056	0.056	0.000	0.000	0.000	0.000
7	A	512	TRP	0	-0.041	-0.036	7.505	0.258	0.258	0.000	0.000	0.000	0.000
8	A	513	LYS	1	0.932	0.984	12.185	0.316	0.316	0.000	0.000	0.000	0.000
9	A	514	ILE	0	0.014	0.009	15.855	0.039	0.039	0.000	0.000	0.000	0.000
10	A	515	SER	0	-0.020	-0.019	18.434	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	516	ILE	0	-0.027	-0.005	22.164	0.016	0.016	0.000	0.000	0.000	0.000
12	A	517	PRO	0	-0.003	0.019	24.372	0.000	0.000	0.000	0.000	0.000	0.000
13	A	518	TYR	0	-0.027	-0.021	27.328	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	519	VAL	0	-0.060	-0.027	28.801	0.001	0.001	0.000	0.000	0.000	0.000
15	A	520	ASP	-1	-0.767	-0.879	30.070	0.009	0.009	0.000	0.000	0.000	0.000
16	A	521	PHE	0	-0.030	-0.036	31.976	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	522	PHE	0	0.050	0.025	27.329	0.005	0.005	0.000	0.000	0.000	0.000
18	A	523	GLU	-1	-0.893	-0.936	32.590	0.049	0.049	0.000	0.000	0.000	0.000
19	A	534	GLU	-1	-0.942	-0.960	36.644	0.016	0.016	0.000	0.000	0.000	0.000
20	A	535	ARG	1	0.847	0.902	36.628	-0.048	-0.048	0.000	0.000	0.000	0.000
21	A	536	ILE	0	-0.037	-0.021	33.150	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	537	PRO	0	-0.035	0.004	33.825	0.001	0.001	0.000	0.000	0.000	0.000
23	A	538	VAL	0	-0.037	-0.030	28.446	0.003	0.003	0.000	0.000	0.000	0.000
24	A	539	PHE	0	-0.006	-0.006	26.577	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	540	CYS	0	-0.001	0.018	25.437	0.012	0.012	0.000	0.000	0.000	0.000
26	A	541	ILE	0	-0.032	-0.035	19.904	-0.016	-0.016	0.000	0.000	0.000	0.000
27	A	542	ASP	-1	-0.798	-0.882	20.519	-0.036	-0.036	0.000	0.000	0.000	0.000
28	A	543	VAL	0	-0.046	-0.043	14.078	-0.037	-0.037	0.000	0.000	0.000	0.000
29	A	544	GLU	-1	-0.851	-0.907	14.369	-0.303	-0.303	0.000	0.000	0.000	0.000
30	A	545	ARG	1	0.782	0.858	5.408	-0.082	-0.082	0.000	0.000	0.000	0.000
31	A	546	ASN	0	-0.037	-0.055	10.070	0.081	0.081	0.000	0.000	0.000	0.000
32	A	547	ASP	-1	-0.752	-0.841	4.953	-1.476	-1.476	0.000	0.000	0.000	0.000
33	A	548	ARG	1	0.861	0.904	4.439	-2.438	-2.391	-0.001	-0.022	-0.023	0.000
34	A	549	ARG	1	0.870	0.950	6.545	0.140	0.140	0.000	0.000	0.000	0.000
35	A	550	ALA	0	-0.044	-0.044	8.710	0.053	0.053	0.000	0.000	0.000	0.000
36	A	551	VAL	0	0.003	0.006	10.555	0.063	0.063	0.000	0.000	0.000	0.000
37	A	552	GLY	0	0.017	-0.021	13.716	0.031	0.031	0.000	0.000	0.000	0.000
38	A	553	HIS	0	-0.089	-0.028	14.640	0.022	0.022	0.000	0.000	0.000	0.000
39	A	554	GLU	-1	-0.848	-0.903	14.330	-0.240	-0.240	0.000	0.000	0.000	0.000
40	A	555	PRO	0	0.019	0.023	12.262	0.030	0.030	0.000	0.000	0.000	0.000
41	A	556	GLU	-1	-0.886	-0.927	9.759	0.399	0.399	0.000	0.000	0.000	0.000
42	A	557	HIS	0	0.025	0.006	13.139	-0.055	-0.055	0.000	0.000	0.000	0.000
43	A	558	TRP	0	-0.092	-0.032	11.356	0.059	0.059	0.000	0.000	0.000	0.000
44	A	559	SER	0	0.051	0.006	18.239	-0.026	-0.026	0.000	0.000	0.000	0.000
45	A	560	VAL	0	-0.075	-0.032	18.404	0.032	0.032	0.000	0.000	0.000	0.000
46	A	561	TYR	0	-0.005	-0.009	21.557	-0.020	-0.020	0.000	0.000	0.000	0.000
47	A	562	ARG	1	0.822	0.921	19.717	-0.078	-0.078	0.000	0.000	0.000	0.000
48	A	563	ARG	1	0.938	0.954	25.712	-0.074	-0.074	0.000	0.000	0.000	0.000
49	A	564	TYR	0	0.065	0.022	27.978	0.001	0.001	0.000	0.000	0.000	0.000
50	A	565	LEU	0	-0.022	-0.027	29.212	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	566	GLU	-1	-0.780	-0.867	24.838	0.064	0.064	0.000	0.000	0.000	0.000
52	A	567	PHE	0	0.053	0.024	24.195	0.004	0.004	0.000	0.000	0.000	0.000
53	A	568	TYR	0	0.011	-0.023	25.235	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	569	VAL	0	-0.040	-0.002	24.587	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	570	LEU	0	-0.002	0.004	18.700	0.007	0.007	0.000	0.000	0.000	0.000
56	A	571	GLU	-1	-0.769	-0.881	22.099	-0.051	-0.051	0.000	0.000	0.000	0.000
57	A	572	SER	0	-0.024	-0.012	24.205	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	573	LYS	1	0.903	0.952	21.410	-0.115	-0.115	0.000	0.000	0.000	0.000
59	A	574	LEU	0	-0.036	-0.015	17.151	0.006	0.006	0.000	0.000	0.000	0.000
60	A	575	THR	0	-0.037	-0.029	20.617	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	576	GLU	-1	-0.986	-0.973	23.452	0.055	0.055	0.000	0.000	0.000	0.000
62	A	577	PHE	0	-0.072	-0.033	16.268	0.011	0.011	0.000	0.000	0.000	0.000
63	A	578	HIS	0	-0.029	-0.031	14.721	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	579	GLY	0	0.017	0.027	20.090	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	580	ALA	0	-0.043	-0.035	22.608	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	581	PHE	0	0.057	0.020	18.599	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	582	PRO	0	-0.016	-0.019	23.541	0.004	0.004	0.000	0.000	0.000	0.000
68	A	583	ASP	-1	-0.861	-0.902	22.090	-0.181	-0.181	0.000	0.000	0.000	0.000
69	A	584	ALA	0	-0.007	-0.011	22.479	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	585	GLN	0	-0.034	-0.010	24.439	0.018	0.018	0.000	0.000	0.000	0.000
71	A	586	LEU	0	-0.040	-0.006	26.127	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	587	PRO	0	0.011	0.018	28.872	0.004	0.004	0.000	0.000	0.000	0.000
73	A	588	SER	0	0.029	0.000	32.481	0.004	0.004	0.000	0.000	0.000	0.000
74	A	589	LYS	1	0.931	0.992	32.460	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	590	ARG	1	0.906	0.957	34.825	0.015	0.015	0.000	0.000	0.000	0.000
76	A	591	ILE	0	-0.009	-0.013	37.302	0.004	0.004	0.000	0.000	0.000	0.000
77	A	592	ILE	0	0.031	0.017	40.093	0.003	0.003	0.000	0.000	0.000	0.000
78	A	593	GLY	0	0.046	0.023	42.826	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	594	PRO	0	-0.007	-0.010	41.448	0.002	0.002	0.000	0.000	0.000	0.000
80	A	595	LYS	1	0.875	0.949	35.862	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	596	ASN	0	0.072	0.030	37.154	0.002	0.002	0.000	0.000	0.000	0.000
82	A	597	TYR	0	0.090	0.037	34.952	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	598	GLU	-1	-0.915	-0.956	36.578	-0.021	-0.021	0.000	0.000	0.000	0.000
84	A	599	PHE	0	-0.030	-0.010	35.769	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	600	LEU	0	0.029	0.019	31.415	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	601	LYS	1	0.971	0.979	33.021	0.033	0.033	0.000	0.000	0.000	0.000
87	A	602	SER	0	-0.105	-0.061	34.195	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	603	LYS	1	0.843	0.902	31.783	0.044	0.044	0.000	0.000	0.000	0.000
89	A	604	ARG	1	0.839	0.914	28.573	0.072	0.072	0.000	0.000	0.000	0.000
90	A	605	GLU	-1	-0.845	-0.915	28.186	-0.085	-0.085	0.000	0.000	0.000	0.000
91	A	606	GLU	-1	-0.776	-0.869	28.063	-0.069	-0.069	0.000	0.000	0.000	0.000
92	A	607	PHE	0	-0.013	-0.016	26.580	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	608	GLN	0	0.028	0.016	23.606	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	609	GLU	-1	-0.879	-0.941	23.077	-0.157	-0.157	0.000	0.000	0.000	0.000
95	A	610	TYR	0	-0.044	-0.029	22.809	-0.021	-0.021	0.000	0.000	0.000	0.000
96	A	611	LEU	0	0.027	0.002	19.705	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	612	GLN	0	-0.031	-0.017	18.665	-0.044	-0.044	0.000	0.000	0.000	0.000
98	A	613	LYS	1	0.882	0.944	18.208	0.108	0.108	0.000	0.000	0.000	0.000
99	A	614	LEU	0	-0.001	0.003	17.747	-0.028	-0.028	0.000	0.000	0.000	0.000
100	A	615	LEU	0	-0.050	-0.019	13.589	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	616	GLN	0	-0.032	-0.012	13.282	-0.110	-0.110	0.000	0.000	0.000	0.000
102	A	617	HIS	1	0.743	0.845	15.092	0.222	0.222	0.000	0.000	0.000	0.000
103	A	618	PRO	0	0.032	0.013	11.997	-0.037	-0.037	0.000	0.000	0.000	0.000
104	A	619	GLU	-1	-0.796	-0.883	11.663	-0.303	-0.303	0.000	0.000	0.000	0.000
105	A	620	LEU	0	-0.043	-0.015	13.135	0.062	0.062	0.000	0.000	0.000	0.000
106	A	621	SER	0	-0.018	-0.001	7.949	0.005	0.005	0.000	0.000	0.000	0.000
107	A	622	ASN	0	0.061	0.027	6.622	-0.080	-0.080	0.000	0.000	0.000	0.000
108	A	623	SER	0	0.023	0.024	8.476	0.246	0.246	0.000	0.000	0.000	0.000
109	A	624	GLN	0	0.045	0.010	10.818	0.111	0.111	0.000	0.000	0.000	0.000
110	A	625	LEU	0	0.044	0.025	12.546	0.000	0.000	0.000	0.000	0.000	0.000
111	A	626	LEU	0	0.045	0.023	13.984	0.008	0.008	0.000	0.000	0.000	0.000
112	A	627	ALA	0	0.038	0.010	10.888	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	628	ASP	-1	-0.830	-0.889	12.924	0.366	0.366	0.000	0.000	0.000	0.000
114	A	629	PHE	0	-0.037	-0.033	15.674	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	630	LEU	0	-0.026	-0.006	14.962	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	631	SER	0	0.019	-0.001	13.902	0.010	0.010	0.000	0.000	0.000	0.000
117	A	632	PRO	0	-0.009	0.003	15.923	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	633	ASN	0	-0.026	-0.022	18.700	0.014	0.014	0.000	0.000	0.000	0.000
119	A	634	GLY	0	0.008	0.014	20.212	0.017	0.017	0.000	0.000	0.000	0.000
120	A	635	GLY	0	0.040	0.019	20.813	0.011	0.011	0.000	0.000	0.000	0.000
121	A	636	GLU	-1	-0.903	-0.964	21.581	0.162	0.162	0.000	0.000	0.000	0.000
122	A	637	THR	0	-0.022	-0.009	25.263	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	639	GLN	0	-0.049	-0.009	18.469	-0.036	-0.036	0.000	0.000	0.000	0.000
124	A	640	PHE	0	-0.012	-0.012	18.648	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	641	LEU	0	-0.024	-0.009	24.705	-0.018	-0.018	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:506:PRO)