FMO DATABASE

FMODB ID: 17LGZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1165452.094847
FMO2-HF: Nuclear repulsion	1114377.107637
FMO2-HF: Total energy	-51074.98721
FMO2-MP2: Total energy	-51227.987812

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.
-4.046	-2.532	-0.015	-0.528	-0.97	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 : -0.009 / q_NPA : -0.031

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	0.020	-0.001	3.873	-0.799	0.471	-0.013	-0.447	-0.810	0.002
4	A	509	LEU	0	-0.001	-0.004	5.955	0.221	0.221	0.000	0.000	0.000	0.000
5	A	510	ALA	0	0.048	0.037	9.342	0.093	0.093	0.000	0.000	0.000	0.000
6	A	511	ALA	0	-0.045	-0.019	7.878	0.023	0.023	0.000	0.000	0.000	0.000
7	A	512	TRP	0	-0.046	-0.047	7.496	0.216	0.216	0.000	0.000	0.000	0.000
8	A	513	LYS	1	0.894	0.950	11.882	0.220	0.220	0.000	0.000	0.000	0.000
9	A	514	ILE	0	0.010	0.006	15.634	0.041	0.041	0.000	0.000	0.000	0.000
10	A	515	SER	0	-0.052	-0.028	18.544	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	516	ILE	0	0.003	-0.005	22.305	0.014	0.014	0.000	0.000	0.000	0.000
12	A	517	PRO	0	0.011	0.022	24.362	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	518	TYR	0	-0.050	-0.038	27.356	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	519	VAL	0	-0.046	-0.018	29.039	0.001	0.001	0.000	0.000	0.000	0.000
15	A	520	ASP	-1	-0.754	-0.857	30.241	0.025	0.025	0.000	0.000	0.000	0.000
16	A	521	PHE	0	-0.011	-0.027	32.198	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	522	PHE	0	0.047	0.024	27.926	0.006	0.006	0.000	0.000	0.000	0.000
18	A	523	GLU	-1	-0.845	-0.897	32.625	0.053	0.053	0.000	0.000	0.000	0.000
19	A	534	GLU	-1	-0.931	-0.960	36.864	0.026	0.026	0.000	0.000	0.000	0.000
20	A	535	ARG	1	0.821	0.886	36.353	-0.052	-0.052	0.000	0.000	0.000	0.000
21	A	536	ILE	0	-0.036	-0.016	33.217	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	537	PRO	0	-0.025	0.007	33.994	0.002	0.002	0.000	0.000	0.000	0.000
23	A	538	VAL	0	-0.035	-0.035	28.666	0.002	0.002	0.000	0.000	0.000	0.000
24	A	539	PHE	0	0.007	-0.002	26.649	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	540	CYS	0	-0.005	0.008	25.931	0.011	0.011	0.000	0.000	0.000	0.000
26	A	541	ILE	0	-0.029	-0.025	20.313	-0.016	-0.016	0.000	0.000	0.000	0.000
27	A	542	ASP	-1	-0.806	-0.876	20.780	0.013	0.013	0.000	0.000	0.000	0.000
28	A	543	VAL	0	-0.058	-0.041	14.469	-0.035	-0.035	0.000	0.000	0.000	0.000
29	A	544	GLU	-1	-0.849	-0.914	14.151	-0.214	-0.214	0.000	0.000	0.000	0.000
30	A	545	ARG	1	0.777	0.865	5.507	-0.541	-0.541	0.000	0.000	0.000	0.000
31	A	546	ASN	0	-0.010	-0.031	9.724	0.127	0.127	0.000	0.000	0.000	0.000
32	A	547	ASP	-1	-0.750	-0.821	4.743	-1.059	-0.889	-0.001	-0.023	-0.145	0.000
33	A	548	ARG	1	0.846	0.888	4.030	-2.951	-2.877	-0.001	-0.058	-0.015	0.000
34	A	549	ARG	1	0.813	0.907	6.281	-0.111	-0.111	0.000	0.000	0.000	0.000
35	A	550	ALA	0	-0.025	-0.020	9.028	0.064	0.064	0.000	0.000	0.000	0.000
36	A	551	VAL	0	-0.001	0.005	10.719	0.048	0.048	0.000	0.000	0.000	0.000
37	A	552	GLY	0	0.007	-0.008	13.935	0.031	0.031	0.000	0.000	0.000	0.000
38	A	553	HIS	0	-0.052	-0.018	14.124	0.020	0.020	0.000	0.000	0.000	0.000
39	A	554	GLU	-1	-0.858	-0.921	14.068	-0.129	-0.129	0.000	0.000	0.000	0.000
40	A	555	PRO	0	0.037	0.036	12.458	0.038	0.038	0.000	0.000	0.000	0.000
41	A	556	GLU	-1	-0.855	-0.904	9.554	0.686	0.686	0.000	0.000	0.000	0.000
42	A	557	HIS	0	0.021	-0.003	12.927	-0.053	-0.053	0.000	0.000	0.000	0.000
43	A	558	TRP	0	-0.098	-0.042	11.676	0.063	0.063	0.000	0.000	0.000	0.000
44	A	559	SER	0	0.051	0.006	18.370	-0.025	-0.025	0.000	0.000	0.000	0.000
45	A	560	VAL	0	-0.081	-0.035	18.731	0.028	0.028	0.000	0.000	0.000	0.000
46	A	561	TYR	0	-0.017	-0.022	21.914	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	562	ARG	1	0.819	0.922	19.764	-0.097	-0.097	0.000	0.000	0.000	0.000
48	A	563	ARG	1	0.897	0.927	25.787	-0.079	-0.079	0.000	0.000	0.000	0.000
49	A	564	TYR	0	0.031	0.000	28.132	0.001	0.001	0.000	0.000	0.000	0.000
50	A	565	LEU	0	-0.010	-0.017	29.465	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	566	GLU	-1	-0.778	-0.867	24.661	0.070	0.070	0.000	0.000	0.000	0.000
52	A	567	PHE	0	0.046	0.024	23.957	0.004	0.004	0.000	0.000	0.000	0.000
53	A	568	TYR	0	0.034	-0.013	24.885	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	569	VAL	0	-0.050	-0.003	24.576	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	570	LEU	0	0.000	0.003	18.461	0.006	0.006	0.000	0.000	0.000	0.000
56	A	571	GLU	-1	-0.767	-0.863	21.919	-0.042	-0.042	0.000	0.000	0.000	0.000
57	A	572	SER	0	-0.021	-0.001	23.999	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	573	LYS	1	0.901	0.942	21.034	-0.105	-0.105	0.000	0.000	0.000	0.000
59	A	574	LEU	0	-0.043	-0.019	17.032	0.002	0.002	0.000	0.000	0.000	0.000
60	A	575	THR	0	-0.037	-0.043	20.465	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	576	GLU	-1	-0.987	-0.982	23.464	0.044	0.044	0.000	0.000	0.000	0.000
62	A	577	PHE	0	-0.073	-0.035	16.091	0.008	0.008	0.000	0.000	0.000	0.000
63	A	578	HIS	0	-0.035	-0.022	14.850	-0.019	-0.019	0.000	0.000	0.000	0.000
64	A	579	GLY	0	0.014	0.029	20.239	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	580	ALA	0	-0.027	-0.026	22.956	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	581	PHE	0	0.045	0.018	18.710	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	582	PRO	0	-0.022	-0.018	23.696	0.002	0.002	0.000	0.000	0.000	0.000
68	A	583	ASP	-1	-0.836	-0.889	21.982	-0.153	-0.153	0.000	0.000	0.000	0.000
69	A	584	ALA	0	-0.016	-0.011	22.365	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	585	GLN	0	-0.019	-0.013	24.284	0.013	0.013	0.000	0.000	0.000	0.000
71	A	586	LEU	0	-0.035	-0.005	25.880	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	587	PRO	0	0.008	0.018	28.698	0.002	0.002	0.000	0.000	0.000	0.000
73	A	588	SER	0	0.014	-0.009	32.408	0.004	0.004	0.000	0.000	0.000	0.000
74	A	589	LYS	1	0.937	0.994	32.055	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	590	ARG	1	0.899	0.954	34.540	0.007	0.007	0.000	0.000	0.000	0.000
76	A	591	ILE	0	0.017	0.011	37.172	0.004	0.004	0.000	0.000	0.000	0.000
77	A	592	ILE	0	0.035	0.015	39.676	0.003	0.003	0.000	0.000	0.000	0.000
78	A	593	GLY	0	0.050	0.029	42.284	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	594	PRO	0	0.015	0.004	41.409	0.002	0.002	0.000	0.000	0.000	0.000
80	A	595	LYS	1	0.826	0.907	35.994	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	596	ASN	0	0.033	0.011	37.062	0.002	0.002	0.000	0.000	0.000	0.000
82	A	597	TYR	0	0.061	0.024	34.835	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	598	GLU	-1	-0.883	-0.936	36.247	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	599	PHE	0	-0.024	-0.008	35.721	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	600	LEU	0	0.025	0.030	31.174	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	601	LYS	1	0.977	0.984	32.781	0.017	0.017	0.000	0.000	0.000	0.000
87	A	602	SER	0	-0.110	-0.071	34.243	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	603	LYS	1	0.828	0.892	31.533	0.031	0.031	0.000	0.000	0.000	0.000
89	A	604	ARG	1	0.804	0.888	28.956	0.046	0.046	0.000	0.000	0.000	0.000
90	A	605	GLU	-1	-0.784	-0.874	28.090	-0.059	-0.059	0.000	0.000	0.000	0.000
91	A	606	GLU	-1	-0.793	-0.873	27.584	-0.053	-0.053	0.000	0.000	0.000	0.000
92	A	607	PHE	0	-0.002	-0.012	26.203	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	608	GLN	0	0.060	0.030	23.829	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	609	GLU	-1	-0.898	-0.931	22.702	-0.129	-0.129	0.000	0.000	0.000	0.000
95	A	610	TYR	0	-0.047	-0.048	22.349	-0.020	-0.020	0.000	0.000	0.000	0.000
96	A	611	LEU	0	0.018	0.004	19.434	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	612	GLN	0	-0.010	-0.008	18.091	-0.041	-0.041	0.000	0.000	0.000	0.000
98	A	613	LYS	1	0.844	0.912	17.677	0.087	0.087	0.000	0.000	0.000	0.000
99	A	614	LEU	0	-0.009	-0.005	17.634	-0.027	-0.027	0.000	0.000	0.000	0.000
100	A	615	LEU	0	-0.036	-0.015	13.167	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	616	GLN	0	-0.048	-0.026	12.922	-0.070	-0.070	0.000	0.000	0.000	0.000
102	A	617	HIS	1	0.770	0.863	14.629	0.185	0.185	0.000	0.000	0.000	0.000
103	A	618	PRO	0	0.036	0.015	11.971	-0.028	-0.028	0.000	0.000	0.000	0.000
104	A	619	GLU	-1	-0.811	-0.881	11.828	-0.274	-0.274	0.000	0.000	0.000	0.000
105	A	620	LEU	0	-0.042	-0.017	13.414	0.053	0.053	0.000	0.000	0.000	0.000
106	A	621	SER	0	-0.007	0.000	8.196	0.012	0.012	0.000	0.000	0.000	0.000
107	A	622	ASN	0	0.048	0.029	6.197	-0.113	-0.113	0.000	0.000	0.000	0.000
108	A	623	SER	0	0.017	0.010	8.519	0.222	0.222	0.000	0.000	0.000	0.000
109	A	624	GLN	0	0.055	0.018	10.771	0.095	0.095	0.000	0.000	0.000	0.000
110	A	625	LEU	0	0.023	0.021	12.425	0.012	0.012	0.000	0.000	0.000	0.000
111	A	626	LEU	0	0.044	0.016	13.913	0.011	0.011	0.000	0.000	0.000	0.000
112	A	627	ALA	0	0.018	0.004	10.850	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	628	ASP	-1	-0.842	-0.893	12.858	0.335	0.335	0.000	0.000	0.000	0.000
114	A	629	PHE	0	-0.031	-0.023	15.746	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	630	LEU	0	0.010	0.009	14.782	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	631	SER	0	0.018	0.007	14.089	0.034	0.034	0.000	0.000	0.000	0.000
117	A	632	PRO	0	0.006	0.010	16.312	-0.025	-0.025	0.000	0.000	0.000	0.000
118	A	633	ASN	0	-0.035	-0.027	18.880	0.015	0.015	0.000	0.000	0.000	0.000
119	A	634	GLY	0	0.039	0.004	20.304	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	635	GLY	0	0.010	0.019	20.459	0.007	0.007	0.000	0.000	0.000	0.000
121	A	636	GLU	-1	-0.913	-0.971	21.507	0.141	0.141	0.000	0.000	0.000	0.000
122	A	637	THR	0	-0.012	-0.004	25.329	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	639	GLN	0	-0.030	-0.007	18.398	-0.037	-0.037	0.000	0.000	0.000	0.000
124	A	640	PHE	0	0.003	0.007	18.575	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	641	LEU	0	-0.019	-0.010	24.637	-0.016	-0.016	0.000	0.000	0.000	0.000

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