FMO DATABASE

FMODB ID: G5Q61

Calculation Name: 3F89-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3F89

Chain ID: A

ChEMBL ID:

UniProt ID: O88522

Base Structure: X-ray

Registration Date: 2023-09-20

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	83
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-398711.299106
FMO2-HF: Nuclear repulsion	364381.992272
FMO2-HF: Total energy	-34329.306834
FMO2-MP2: Total energy	-34430.856251

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:254:GLU)

Summations of interaction energy for fragment #1(A:254:GLU)

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.
-55.329	-48.034	5.731	-4.832	-8.195	0.054

Interaction energy analysis for fragmet #1(A:254:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.876 / q_NPA : -0.940

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	256	LEU	0	0.003	-0.015	2.070	-28.225	-23.476	5.159	-3.884	-6.025	0.047
4	A	257	ARG	1	0.826	0.934	2.798	-53.132	-50.930	0.572	-0.884	-1.890	0.007
5	A	258	GLN	0	-0.082	-0.041	4.716	-10.275	-9.931	0.000	-0.064	-0.280	0.000
6	A	259	GLN	0	0.061	0.028	6.184	-3.461	-3.461	0.000	0.000	0.000	0.000
7	A	260	LEU	0	-0.040	-0.016	8.460	-2.757	-2.757	0.000	0.000	0.000	0.000
8	A	261	GLN	0	0.040	0.016	8.939	-0.110	-0.110	0.000	0.000	0.000	0.000
9	A	262	GLN	0	0.003	0.016	11.858	-0.733	-0.733	0.000	0.000	0.000	0.000
10	A	263	ALA	0	-0.024	-0.014	13.458	-1.477	-1.477	0.000	0.000	0.000	0.000
11	A	264	GLU	-1	-0.893	-0.959	13.333	19.293	19.293	0.000	0.000	0.000	0.000
12	A	265	GLU	-1	-0.907	-0.942	16.049	16.554	16.554	0.000	0.000	0.000	0.000
13	A	266	ALA	0	-0.037	-0.027	17.901	-1.043	-1.043	0.000	0.000	0.000	0.000
14	A	267	LEU	0	-0.018	-0.021	18.297	-0.846	-0.846	0.000	0.000	0.000	0.000
15	A	268	VAL	0	0.028	0.016	20.522	-0.788	-0.788	0.000	0.000	0.000	0.000
16	A	269	ALA	0	0.023	0.019	22.203	-0.668	-0.668	0.000	0.000	0.000	0.000
17	A	270	LYS	1	0.871	0.935	23.212	-13.390	-13.390	0.000	0.000	0.000	0.000
18	A	271	GLN	0	-0.035	-0.030	25.149	-0.136	-0.136	0.000	0.000	0.000	0.000
19	A	272	GLU	-1	-0.929	-0.958	26.690	10.712	10.712	0.000	0.000	0.000	0.000
20	A	273	LEU	0	-0.069	-0.043	28.503	-0.394	-0.394	0.000	0.000	0.000	0.000
21	A	274	ILE	0	-0.048	-0.021	27.655	-0.373	-0.373	0.000	0.000	0.000	0.000
22	A	275	ASP	-1	-0.797	-0.896	30.815	9.648	9.648	0.000	0.000	0.000	0.000
23	A	276	LYS	1	0.875	0.942	32.766	-8.972	-8.972	0.000	0.000	0.000	0.000
24	A	277	LEU	0	-0.048	-0.032	33.509	-0.272	-0.272	0.000	0.000	0.000	0.000
25	A	278	LYS	1	0.905	0.979	34.444	-9.176	-9.176	0.000	0.000	0.000	0.000
26	A	279	GLU	-1	-0.785	-0.915	35.954	8.481	8.481	0.000	0.000	0.000	0.000
27	A	280	GLU	-1	-0.870	-0.900	38.619	7.783	7.783	0.000	0.000	0.000	0.000
28	A	281	ALA	0	0.020	0.013	39.648	-0.234	-0.234	0.000	0.000	0.000	0.000
29	A	282	GLU	-1	-0.957	-0.965	41.199	7.139	7.139	0.000	0.000	0.000	0.000
30	A	283	GLN	0	-0.017	-0.031	41.832	-0.329	-0.329	0.000	0.000	0.000	0.000
31	A	284	HIS	0	-0.084	-0.055	41.202	-0.200	-0.200	0.000	0.000	0.000	0.000
32	A	285	ASN	0	-0.075	-0.051	44.165	-0.264	-0.264	0.000	0.000	0.000	0.000
33	A	286	ILE	0	0.042	0.028	46.641	-0.156	-0.156	0.000	0.000	0.000	0.000
34	A	287	VAL	0	-0.036	-0.012	48.932	-0.173	-0.173	0.000	0.000	0.000	0.000
35	A	288	MET	0	-0.034	-0.014	49.438	-0.166	-0.166	0.000	0.000	0.000	0.000
36	A	289	GLU	-1	-0.896	-0.954	51.343	5.982	5.982	0.000	0.000	0.000	0.000
37	A	290	THR	0	-0.015	-0.010	53.680	-0.162	-0.162	0.000	0.000	0.000	0.000
38	A	291	VAL	0	-0.023	-0.022	54.198	-0.128	-0.128	0.000	0.000	0.000	0.000
39	A	292	PRO	0	-0.014	-0.007	55.219	-0.124	-0.124	0.000	0.000	0.000	0.000
40	A	293	VAL	0	0.025	0.019	58.311	-0.123	-0.123	0.000	0.000	0.000	0.000
41	A	294	LEU	0	0.029	0.022	59.187	-0.113	-0.113	0.000	0.000	0.000	0.000
42	A	295	LYS	1	0.802	0.900	60.244	-5.193	-5.193	0.000	0.000	0.000	0.000
43	A	296	ALA	0	-0.018	-0.006	62.114	-0.084	-0.084	0.000	0.000	0.000	0.000
44	A	297	GLN	0	0.003	-0.014	64.049	-0.035	-0.035	0.000	0.000	0.000	0.000
45	A	298	ALA	0	-0.018	0.002	65.136	-0.093	-0.093	0.000	0.000	0.000	0.000
46	A	299	ASP	-1	-0.882	-0.953	66.405	4.850	4.850	0.000	0.000	0.000	0.000
47	A	300	ILE	0	0.013	0.017	68.027	-0.083	-0.083	0.000	0.000	0.000	0.000
48	A	301	TYR	0	0.058	0.031	68.126	-0.048	-0.048	0.000	0.000	0.000	0.000
49	A	302	LYS	1	0.902	0.970	71.360	-4.597	-4.597	0.000	0.000	0.000	0.000
50	A	303	ALA	0	-0.019	-0.011	72.877	-0.077	-0.077	0.000	0.000	0.000	0.000
51	A	304	ASP	-1	-0.819	-0.913	73.483	4.321	4.321	0.000	0.000	0.000	0.000
52	A	305	PHE	0	-0.001	-0.004	75.736	-0.085	-0.085	0.000	0.000	0.000	0.000
53	A	306	GLN	0	-0.081	-0.055	75.909	-0.039	-0.039	0.000	0.000	0.000	0.000
54	A	307	ALA	0	0.030	0.020	78.855	-0.064	-0.064	0.000	0.000	0.000	0.000
55	A	308	GLU	-1	-0.876	-0.940	80.219	3.888	3.888	0.000	0.000	0.000	0.000
56	A	309	ARG	1	0.824	0.917	78.302	-4.139	-4.139	0.000	0.000	0.000	0.000
57	A	310	HIS	0	-0.051	-0.035	83.310	-0.052	-0.052	0.000	0.000	0.000	0.000
58	A	311	ALA	0	0.056	0.033	84.758	-0.056	-0.056	0.000	0.000	0.000	0.000
59	A	312	ARG	1	0.955	0.968	84.943	-3.830	-3.830	0.000	0.000	0.000	0.000
60	A	313	GLU	-1	-0.840	-0.893	87.463	3.621	3.621	0.000	0.000	0.000	0.000
61	A	314	LYS	1	0.843	0.888	89.260	-3.630	-3.630	0.000	0.000	0.000	0.000
62	A	315	LEU	0	-0.036	-0.018	88.938	-0.056	-0.056	0.000	0.000	0.000	0.000
63	A	316	VAL	0	-0.043	-0.015	91.322	-0.043	-0.043	0.000	0.000	0.000	0.000
64	A	317	GLU	-1	-0.797	-0.884	93.535	3.455	3.455	0.000	0.000	0.000	0.000
65	A	318	LYS	1	0.920	0.964	95.166	-3.378	-3.378	0.000	0.000	0.000	0.000
66	A	319	LYS	1	0.819	0.898	95.980	-3.392	-3.392	0.000	0.000	0.000	0.000
67	A	320	GLU	-1	-0.872	-0.936	97.130	3.345	3.345	0.000	0.000	0.000	0.000
68	A	321	TYR	0	0.033	0.015	99.588	-0.033	-0.033	0.000	0.000	0.000	0.000
69	A	322	LEU	0	-0.031	-0.001	100.757	-0.038	-0.038	0.000	0.000	0.000	0.000
70	A	323	GLN	0	-0.016	-0.017	100.915	0.008	0.008	0.000	0.000	0.000	0.000
71	A	324	GLU	-1	-0.890	-0.944	103.790	3.047	3.047	0.000	0.000	0.000	0.000
72	A	325	GLN	0	-0.075	-0.042	104.183	-0.054	-0.054	0.000	0.000	0.000	0.000
73	A	326	LEU	0	-0.003	-0.010	104.640	-0.034	-0.034	0.000	0.000	0.000	0.000
74	A	327	GLU	-1	-0.884	-0.923	105.667	3.059	3.059	0.000	0.000	0.000	0.000
75	A	328	GLN	0	-0.107	-0.073	109.531	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	329	LEU	0	0.064	0.043	111.215	-0.033	-0.033	0.000	0.000	0.000	0.000
77	A	330	GLN	0	-0.029	-0.028	109.102	-0.042	-0.042	0.000	0.000	0.000	0.000
78	A	331	ARG	1	0.924	0.975	110.179	-2.961	-2.961	0.000	0.000	0.000	0.000
79	A	332	GLU	-1	-0.881	-0.931	115.510	2.814	2.814	0.000	0.000	0.000	0.000
80	A	333	PHE	0	-0.016	-0.006	116.207	-0.031	-0.031	0.000	0.000	0.000	0.000
81	A	334	ASN	0	-0.049	-0.042	115.656	-0.034	-0.034	0.000	0.000	0.000	0.000
82	A	335	LYS	1	0.882	0.956	119.132	-2.640	-2.640	0.000	0.000	0.000	0.000
83	A	336	LEU	0	-0.054	-0.014	121.093	-0.043	-0.043	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:254:GLU)