FMO DATABASE

FMODB ID: JQY39

Calculation Name: 3O3I-X-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3O3I

Chain ID: X

ChEMBL ID:

UniProt ID: Q96J94

Base Structure: X-ray

Registration Date: 2023-09-22

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	108
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-903405.922163
FMO2-HF: Nuclear repulsion	858941.474056
FMO2-HF: Total energy	-44464.448108
FMO2-MP2: Total energy	-44594.820616

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(X:276:SER)

Summations of interaction energy for fragment #1(X:276:SER)

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.
-12.131	-5.212	4.418	-4.936	-6.401	-0.033

Interaction energy analysis for fragmet #1(X:276:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.053 / q_NPA : -0.039

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

Sort

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	X	278	THR	0	-0.070	-0.084	2.250	-10.956	-7.237	1.593	-2.880	-2.432	-0.034
4	X	279	VAL	0	0.021	0.002	4.854	0.863	0.935	-0.001	-0.004	-0.067	0.000
5	X	280	LEU	0	0.021	0.011	7.750	0.372	0.372	0.000	0.000	0.000	0.000
6	X	281	ASP	-1	-0.830	-0.878	6.682	-3.150	-3.150	0.000	0.000	0.000	0.000
7	X	282	PHE	0	0.047	0.031	7.247	0.529	0.529	0.000	0.000	0.000	0.000
8	X	283	MET	0	-0.043	-0.020	8.954	0.287	0.287	0.000	0.000	0.000	0.000
9	X	284	PHE	0	-0.013	-0.002	11.842	0.158	0.158	0.000	0.000	0.000	0.000
10	X	285	ASN	0	-0.089	-0.056	10.488	0.236	0.236	0.000	0.000	0.000	0.000
11	X	286	PHE	0	-0.019	-0.003	11.822	0.137	0.137	0.000	0.000	0.000	0.000
12	X	287	TYR	0	-0.044	-0.013	13.229	0.093	0.093	0.000	0.000	0.000	0.000
13	X	288	HIS	0	-0.036	-0.016	15.580	-0.014	-0.014	0.000	0.000	0.000	0.000
14	X	289	GLN	0	0.019	0.016	19.391	0.044	0.044	0.000	0.000	0.000	0.000
15	X	290	THR	0	-0.045	-0.031	22.410	-0.018	-0.018	0.000	0.000	0.000	0.000
16	X	291	GLU	-1	-0.933	-0.964	24.552	-0.114	-0.114	0.000	0.000	0.000	0.000
17	X	292	GLU	-1	-0.808	-0.888	22.725	-0.258	-0.258	0.000	0.000	0.000	0.000
18	X	293	HIS	0	0.013	0.013	23.625	-0.020	-0.020	0.000	0.000	0.000	0.000
19	X	294	LYS	1	0.855	0.901	24.264	0.077	0.077	0.000	0.000	0.000	0.000
20	X	295	PHE	0	-0.002	0.007	16.361	0.008	0.008	0.000	0.000	0.000	0.000
21	X	296	GLN	0	-0.007	-0.019	19.479	-0.007	-0.007	0.000	0.000	0.000	0.000
22	X	297	GLU	-1	-0.866	-0.923	20.122	-0.095	-0.095	0.000	0.000	0.000	0.000
23	X	298	GLN	0	-0.045	-0.044	18.995	-0.002	-0.002	0.000	0.000	0.000	0.000
24	X	299	VAL	0	0.019	0.010	14.525	0.006	0.006	0.000	0.000	0.000	0.000
25	X	300	SER	0	-0.034	-0.006	15.741	-0.003	-0.003	0.000	0.000	0.000	0.000
26	X	301	LYS	1	0.796	0.876	17.595	0.017	0.017	0.000	0.000	0.000	0.000
27	X	302	GLU	-1	-0.860	-0.914	14.040	0.049	0.049	0.000	0.000	0.000	0.000
28	X	303	LEU	0	-0.009	-0.003	10.507	-0.012	-0.012	0.000	0.000	0.000	0.000
29	X	304	ILE	0	-0.034	0.005	13.859	0.032	0.032	0.000	0.000	0.000	0.000
30	X	305	GLY	0	-0.016	-0.001	16.096	0.033	0.033	0.000	0.000	0.000	0.000
31	X	306	LEU	0	-0.012	0.029	10.095	0.081	0.081	0.000	0.000	0.000	0.000
32	X	307	VAL	0	-0.050	-0.040	10.853	-0.055	-0.055	0.000	0.000	0.000	0.000
33	X	308	VAL	0	0.025	0.017	7.848	0.122	0.122	0.000	0.000	0.000	0.000
34	X	309	LEU	0	0.002	-0.001	6.141	-0.011	-0.011	0.000	0.000	0.000	0.000
35	X	310	THR	0	-0.017	-0.002	6.964	-0.365	-0.365	0.000	0.000	0.000	0.000
36	X	311	LYS	1	0.871	0.934	6.323	2.863	2.863	0.000	0.000	0.000	0.000
37	X	312	TYR	0	0.025	0.023	7.690	0.076	0.076	0.000	0.000	0.000	0.000
38	X	313	ASN	0	-0.016	-0.032	11.171	0.156	0.156	0.000	0.000	0.000	0.000
39	X	314	ASN	0	-0.002	0.026	11.464	-0.041	-0.041	0.000	0.000	0.000	0.000
40	X	315	LYS	1	0.873	0.938	12.036	0.198	0.198	0.000	0.000	0.000	0.000
41	X	316	THR	0	0.024	0.012	10.124	-0.039	-0.039	0.000	0.000	0.000	0.000
42	X	317	TYR	0	-0.003	-0.008	11.851	0.011	0.011	0.000	0.000	0.000	0.000
43	X	318	ARG	1	0.945	0.973	12.657	-0.026	-0.026	0.000	0.000	0.000	0.000
44	X	319	VAL	0	0.012	0.032	12.325	-0.020	-0.020	0.000	0.000	0.000	0.000
45	X	320	ASP	-1	-0.862	-0.945	15.028	-0.066	-0.066	0.000	0.000	0.000	0.000
46	X	321	ASP	-1	-0.807	-0.904	18.351	-0.150	-0.150	0.000	0.000	0.000	0.000
47	X	322	ILE	0	-0.083	-0.054	15.332	-0.048	-0.048	0.000	0.000	0.000	0.000
48	X	323	ASP	-1	-0.806	-0.889	18.546	-0.219	-0.219	0.000	0.000	0.000	0.000
49	X	324	TRP	0	0.046	-0.007	17.582	-0.065	-0.065	0.000	0.000	0.000	0.000
50	X	325	ASP	-1	-0.926	-0.937	21.811	-0.189	-0.189	0.000	0.000	0.000	0.000
51	X	326	GLN	0	-0.125	-0.076	21.869	-0.003	-0.003	0.000	0.000	0.000	0.000
52	X	327	ASN	0	0.076	0.036	19.477	-0.033	-0.033	0.000	0.000	0.000	0.000
53	X	328	PRO	0	0.010	-0.005	16.753	0.031	0.031	0.000	0.000	0.000	0.000
54	X	329	LYS	1	0.888	0.941	19.417	0.292	0.292	0.000	0.000	0.000	0.000
55	X	330	SER	0	0.019	0.037	22.725	0.024	0.024	0.000	0.000	0.000	0.000
56	X	331	THR	0	-0.076	-0.064	23.592	-0.012	-0.012	0.000	0.000	0.000	0.000
57	X	332	PHE	0	0.027	0.018	21.853	0.009	0.009	0.000	0.000	0.000	0.000
58	X	333	LYS	1	0.821	0.898	25.783	0.134	0.134	0.000	0.000	0.000	0.000
59	X	334	LYS	1	0.849	0.917	25.114	0.193	0.193	0.000	0.000	0.000	0.000
60	X	335	ALA	0	0.026	0.002	26.963	0.012	0.012	0.000	0.000	0.000	0.000
61	X	336	ASP	-1	-0.812	-0.877	28.550	-0.153	-0.153	0.000	0.000	0.000	0.000
62	X	337	GLY	0	0.020	0.014	30.766	0.008	0.008	0.000	0.000	0.000	0.000
63	X	338	SER	0	-0.077	-0.058	29.816	-0.003	-0.003	0.000	0.000	0.000	0.000
64	X	339	GLU	-1	-0.788	-0.885	28.926	-0.154	-0.154	0.000	0.000	0.000	0.000
65	X	340	VAL	0	-0.054	-0.017	24.419	0.001	0.001	0.000	0.000	0.000	0.000
66	X	341	SER	0	0.003	-0.010	24.178	-0.011	-0.011	0.000	0.000	0.000	0.000
67	X	342	PHE	0	0.026	0.006	18.796	-0.014	-0.014	0.000	0.000	0.000	0.000
68	X	343	LEU	0	0.023	0.005	19.261	-0.021	-0.021	0.000	0.000	0.000	0.000
69	X	344	GLU	-1	-0.872	-0.887	20.800	-0.246	-0.246	0.000	0.000	0.000	0.000
70	X	345	TYR	0	-0.008	0.003	18.403	0.012	0.012	0.000	0.000	0.000	0.000
71	X	346	TYR	0	0.043	0.001	15.286	0.013	0.013	0.000	0.000	0.000	0.000
72	X	347	ARG	1	0.941	1.000	17.568	0.324	0.324	0.000	0.000	0.000	0.000
73	X	348	LYS	1	0.830	0.886	19.650	0.254	0.254	0.000	0.000	0.000	0.000
74	X	349	GLN	0	-0.063	-0.012	19.387	0.041	0.041	0.000	0.000	0.000	0.000
75	X	350	TYR	0	-0.001	-0.009	15.065	0.026	0.026	0.000	0.000	0.000	0.000
76	X	351	ASN	0	-0.039	-0.011	15.752	-0.012	-0.012	0.000	0.000	0.000	0.000
77	X	352	GLN	0	-0.053	-0.028	11.339	-0.213	-0.213	0.000	0.000	0.000	0.000
78	X	353	GLU	-1	-0.863	-0.945	14.871	-0.437	-0.437	0.000	0.000	0.000	0.000
79	X	354	ILE	0	-0.068	-0.026	14.467	-0.106	-0.106	0.000	0.000	0.000	0.000
80	X	355	THR	0	-0.074	-0.069	14.216	0.121	0.121	0.000	0.000	0.000	0.000
81	X	356	ASP	-1	-0.799	-0.899	15.370	-0.493	-0.493	0.000	0.000	0.000	0.000
82	X	357	LEU	0	-0.053	-0.043	17.172	-0.008	-0.008	0.000	0.000	0.000	0.000
83	X	358	LYS	1	0.898	0.946	18.879	0.397	0.397	0.000	0.000	0.000	0.000
84	X	359	GLN	0	-0.015	-0.015	13.193	-0.075	-0.075	0.000	0.000	0.000	0.000
85	X	360	PRO	0	0.051	0.039	15.625	0.018	0.018	0.000	0.000	0.000	0.000
86	X	361	VAL	0	-0.063	-0.037	16.021	-0.089	-0.089	0.000	0.000	0.000	0.000
87	X	362	LEU	0	0.007	0.010	11.064	0.051	0.051	0.000	0.000	0.000	0.000
88	X	363	VAL	0	-0.002	-0.003	15.653	0.000	0.000	0.000	0.000	0.000	0.000
89	X	364	SER	0	-0.015	-0.022	16.259	0.023	0.023	0.000	0.000	0.000	0.000
90	X	365	GLN	0	-0.027	-0.027	18.384	-0.005	-0.005	0.000	0.000	0.000	0.000
91	X	366	PRO	0	-0.035	0.002	21.436	0.020	0.020	0.000	0.000	0.000	0.000
92	X	367	LYS	1	0.945	0.968	23.054	0.052	0.052	0.000	0.000	0.000	0.000
93	X	378	GLY	0	0.014	0.008	26.109	0.003	0.003	0.000	0.000	0.000	0.000
94	X	379	PRO	0	-0.041	-0.030	21.108	0.007	0.007	0.000	0.000	0.000	0.000
95	X	380	ALA	0	-0.029	-0.008	17.665	-0.012	-0.012	0.000	0.000	0.000	0.000
96	X	381	MET	0	-0.009	-0.004	18.221	0.008	0.008	0.000	0.000	0.000	0.000
97	X	382	LEU	0	-0.030	-0.023	12.794	-0.020	-0.020	0.000	0.000	0.000	0.000
98	X	383	ILE	0	0.053	0.025	12.691	0.001	0.001	0.000	0.000	0.000	0.000
99	X	384	PRO	0	0.085	0.037	10.326	-0.175	-0.175	0.000	0.000	0.000	0.000
100	X	385	GLU	-1	-0.722	-0.825	8.609	-1.458	-1.458	0.000	0.000	0.000	0.000
101	X	386	LEU	0	-0.065	-0.038	8.986	-0.385	-0.385	0.000	0.000	0.000	0.000
102	X	387	CYS	0	-0.040	-0.018	7.470	0.298	0.298	0.000	0.000	0.000	0.000
103	X	388	TYR	0	0.007	0.004	2.472	-3.240	-0.478	2.823	-1.981	-3.605	0.001
104	X	389	LEU	0	0.073	0.043	3.205	1.297	1.602	0.004	-0.071	-0.238	0.000
105	X	390	THR	0	-0.062	-0.044	4.962	1.495	1.556	-0.001	0.000	-0.059	0.000
106	X	391	GLY	0	0.015	0.027	7.606	-0.344	-0.344	0.000	0.000	0.000	0.000
107	X	392	LEU	0	-0.010	-0.016	10.649	-0.003	-0.003	0.000	0.000	0.000	0.000
108	X	393	THR	0	-0.048	-0.032	13.497	-0.076	-0.076	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(X:276:SER)