FMO DATABASE

FMODB ID: 764VK

Calculation Name: 5EPW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5EPW

Chain ID: A

ChEMBL ID:

UniProt ID: Q6Q1R8

Base Structure: X-ray

Registration Date: 2023-09-23

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	OptH
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	104
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-734691.623886
FMO2-HF: Nuclear repulsion	693260.74755
FMO2-HF: Total energy	-41430.876335
FMO2-MP2: Total energy	-41551.919437

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:228:PRO)

Summations of interaction energy for fragment #1(A:228: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.
-1.881	1.408	0.352	-1.591	-2.05	0.004

Interaction energy analysis for fragmet #1(A:228:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.004

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	A	230	GLN	0	0.122	0.030	3.477	-1.642	0.901	0.008	-1.350	-1.201	0.003
4	A	231	LEU	0	-0.051	-0.022	6.204	0.448	0.448	0.000	0.000	0.000	0.000
5	A	232	LYS	1	0.854	0.925	2.590	-0.447	0.299	0.344	-0.241	-0.849	0.001
6	A	233	LYS	1	0.894	0.978	5.137	2.075	2.075	0.000	0.000	0.000	0.000
7	A	234	PRO	0	0.065	0.020	7.184	0.068	0.068	0.000	0.000	0.000	0.000
8	A	235	ARG	1	0.993	0.990	10.928	0.227	0.227	0.000	0.000	0.000	0.000
9	A	236	TRP	0	0.086	0.038	12.840	-0.069	-0.069	0.000	0.000	0.000	0.000
10	A	237	LYS	1	0.925	0.966	10.184	0.543	0.543	0.000	0.000	0.000	0.000
11	A	238	ARG	1	0.800	0.911	9.031	0.554	0.554	0.000	0.000	0.000	0.000
12	A	239	VAL	0	-0.007	-0.012	9.624	0.178	0.178	0.000	0.000	0.000	0.000
13	A	240	PRO	0	-0.006	0.006	10.389	-0.178	-0.178	0.000	0.000	0.000	0.000
14	A	241	THR	0	0.032	0.023	9.895	0.047	0.047	0.000	0.000	0.000	0.000
15	A	242	ARG	1	0.909	0.956	12.740	0.309	0.309	0.000	0.000	0.000	0.000
16	A	243	GLU	-1	-0.949	-0.985	9.168	-0.777	-0.777	0.000	0.000	0.000	0.000
17	A	244	GLU	-1	-0.794	-0.890	6.839	-2.269	-2.269	0.000	0.000	0.000	0.000
18	A	245	ASN	0	0.045	0.032	10.466	-0.070	-0.070	0.000	0.000	0.000	0.000
19	A	246	VAL	0	0.031	-0.002	13.975	-0.046	-0.046	0.000	0.000	0.000	0.000
20	A	247	ILE	0	-0.024	-0.007	16.411	0.010	0.010	0.000	0.000	0.000	0.000
21	A	248	GLN	0	0.004	0.006	11.795	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	249	CYS	0	-0.081	-0.016	11.344	-0.094	-0.094	0.000	0.000	0.000	0.000
23	A	250	PHE	0	-0.080	-0.033	12.560	0.029	0.029	0.000	0.000	0.000	0.000
24	A	251	GLY	0	0.058	0.032	15.902	0.039	0.039	0.000	0.000	0.000	0.000
25	A	252	PRO	0	0.013	0.004	18.761	-0.021	-0.021	0.000	0.000	0.000	0.000
26	A	253	ARG	1	0.839	0.921	20.294	0.274	0.274	0.000	0.000	0.000	0.000
27	A	254	ASP	-1	-0.752	-0.863	24.344	-0.158	-0.158	0.000	0.000	0.000	0.000
28	A	255	PHE	0	0.008	-0.016	26.863	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	256	ASN	0	-0.007	0.013	26.238	0.003	0.003	0.000	0.000	0.000	0.000
30	A	257	HIS	1	0.761	0.855	21.312	0.194	0.194	0.000	0.000	0.000	0.000
31	A	258	ASN	0	0.052	0.022	24.228	-0.018	-0.018	0.000	0.000	0.000	0.000
32	A	259	MET	0	-0.047	0.002	23.594	0.014	0.014	0.000	0.000	0.000	0.000
33	A	260	GLY	0	0.033	0.020	23.547	-0.023	-0.023	0.000	0.000	0.000	0.000
34	A	261	ASP	-1	-0.776	-0.892	24.714	-0.199	-0.199	0.000	0.000	0.000	0.000
35	A	262	SER	0	-0.011	-0.024	23.952	-0.020	-0.020	0.000	0.000	0.000	0.000
36	A	263	ASP	-1	-0.869	-0.927	22.565	-0.258	-0.258	0.000	0.000	0.000	0.000
37	A	264	LEU	0	0.010	-0.015	20.994	-0.037	-0.037	0.000	0.000	0.000	0.000
38	A	265	VAL	0	-0.056	-0.015	19.410	-0.049	-0.049	0.000	0.000	0.000	0.000
39	A	266	GLN	0	-0.027	-0.014	18.082	-0.031	-0.031	0.000	0.000	0.000	0.000
40	A	267	ASN	0	0.007	-0.016	16.751	-0.048	-0.048	0.000	0.000	0.000	0.000
41	A	268	GLY	0	-0.005	0.004	15.707	-0.065	-0.065	0.000	0.000	0.000	0.000
42	A	269	VAL	0	-0.045	-0.035	14.050	0.059	0.059	0.000	0.000	0.000	0.000
43	A	270	ASP	-1	-0.839	-0.905	14.114	-0.615	-0.615	0.000	0.000	0.000	0.000
44	A	271	ALA	0	-0.037	-0.013	17.168	0.060	0.060	0.000	0.000	0.000	0.000
45	A	272	LYS	1	0.973	0.960	20.093	0.276	0.276	0.000	0.000	0.000	0.000
46	A	273	GLY	0	-0.052	-0.033	23.405	0.011	0.011	0.000	0.000	0.000	0.000
47	A	274	PHE	0	0.057	0.029	18.550	0.010	0.010	0.000	0.000	0.000	0.000
48	A	275	PRO	0	0.046	0.018	21.613	0.003	0.003	0.000	0.000	0.000	0.000
49	A	276	GLN	0	0.010	-0.006	23.257	0.007	0.007	0.000	0.000	0.000	0.000
50	A	277	LEU	0	-0.043	-0.015	23.942	0.011	0.011	0.000	0.000	0.000	0.000
51	A	278	ALA	0	0.000	-0.007	21.573	0.006	0.006	0.000	0.000	0.000	0.000
52	A	279	GLU	-1	-0.903	-0.936	23.422	-0.190	-0.190	0.000	0.000	0.000	0.000
53	A	280	LEU	0	-0.098	-0.047	26.469	0.018	0.018	0.000	0.000	0.000	0.000
54	A	281	ILE	0	-0.034	-0.011	21.229	0.001	0.001	0.000	0.000	0.000	0.000
55	A	282	PRO	0	0.009	0.035	24.182	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	283	ASN	0	0.032	0.018	21.992	-0.023	-0.023	0.000	0.000	0.000	0.000
57	A	284	GLN	0	0.048	-0.011	16.004	0.025	0.025	0.000	0.000	0.000	0.000
58	A	285	ALA	0	0.009	0.008	21.606	0.014	0.014	0.000	0.000	0.000	0.000
59	A	286	ALA	0	0.025	0.018	24.879	0.014	0.014	0.000	0.000	0.000	0.000
60	A	287	LEU	0	-0.004	0.005	21.912	0.009	0.009	0.000	0.000	0.000	0.000
61	A	288	PHE	0	-0.032	-0.017	24.102	0.012	0.012	0.000	0.000	0.000	0.000
62	A	289	PHE	0	-0.043	-0.028	25.846	0.011	0.011	0.000	0.000	0.000	0.000
63	A	290	ASP	-1	-0.904	-0.944	28.885	-0.132	-0.132	0.000	0.000	0.000	0.000
64	A	291	SER	0	-0.128	-0.087	27.192	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	292	GLU	-1	-0.952	-0.958	29.877	-0.113	-0.113	0.000	0.000	0.000	0.000
66	A	293	VAL	0	-0.020	-0.021	26.880	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	294	SER	0	0.031	0.023	28.822	0.009	0.009	0.000	0.000	0.000	0.000
68	A	295	THR	0	-0.055	-0.050	26.665	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	296	ASP	-1	-0.908	-0.937	27.575	-0.083	-0.083	0.000	0.000	0.000	0.000
70	A	297	GLU	-1	-0.951	-0.968	27.158	-0.070	-0.070	0.000	0.000	0.000	0.000
71	A	298	VAL	0	-0.003	-0.008	24.897	0.002	0.002	0.000	0.000	0.000	0.000
72	A	299	GLY	0	-0.066	-0.045	24.749	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	300	ASP	-1	-0.959	-0.972	21.447	-0.042	-0.042	0.000	0.000	0.000	0.000
74	A	301	ASN	0	-0.054	-0.016	19.886	-0.017	-0.017	0.000	0.000	0.000	0.000
75	A	302	VAL	0	0.049	0.024	22.411	0.007	0.007	0.000	0.000	0.000	0.000
76	A	303	GLN	0	-0.061	-0.034	22.414	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	304	ILE	0	0.015	0.006	21.536	0.007	0.007	0.000	0.000	0.000	0.000
78	A	305	THR	0	-0.020	-0.002	23.657	-0.020	-0.020	0.000	0.000	0.000	0.000
79	A	306	TYR	0	0.003	0.004	21.716	0.004	0.004	0.000	0.000	0.000	0.000
80	A	307	THR	0	-0.018	-0.010	26.527	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	308	TYR	0	-0.013	-0.014	27.533	0.003	0.003	0.000	0.000	0.000	0.000
82	A	309	LYS	1	0.916	0.951	29.495	0.117	0.117	0.000	0.000	0.000	0.000
83	A	310	MET	0	0.052	0.048	29.293	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	311	LEU	0	-0.010	-0.014	32.820	0.003	0.003	0.000	0.000	0.000	0.000
85	A	312	VAL	0	0.002	0.006	32.741	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	313	ALA	0	0.014	0.017	35.886	0.005	0.005	0.000	0.000	0.000	0.000
87	A	314	LYS	1	1.003	0.975	38.032	0.085	0.085	0.000	0.000	0.000	0.000
88	A	315	ASP	-1	-0.883	-0.925	39.679	-0.102	-0.102	0.000	0.000	0.000	0.000
89	A	316	ASN	0	0.011	0.004	33.397	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	317	LYS	1	0.933	0.938	34.639	0.111	0.111	0.000	0.000	0.000	0.000
91	A	318	ASN	0	0.037	0.025	30.320	0.000	0.000	0.000	0.000	0.000	0.000
92	A	319	LEU	0	-0.032	-0.016	31.567	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	320	PRO	0	0.014	0.009	33.301	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	321	LYS	1	0.972	0.999	27.533	0.192	0.192	0.000	0.000	0.000	0.000
95	A	322	PHE	0	0.038	0.015	26.196	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	323	ILE	0	0.015	-0.018	29.957	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	324	GLU	-1	-0.972	-0.985	31.941	-0.131	-0.131	0.000	0.000	0.000	0.000
98	A	325	GLN	0	-0.013	-0.007	26.445	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	326	ILE	0	0.000	0.007	28.075	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	327	SER	0	0.023	-0.004	28.992	0.009	0.009	0.000	0.000	0.000	0.000
101	A	328	ALA	0	0.028	0.034	28.168	0.012	0.012	0.000	0.000	0.000	0.000
102	A	329	PHE	0	-0.035	-0.027	27.403	0.007	0.007	0.000	0.000	0.000	0.000
103	A	330	THR	0	-0.087	-0.044	29.321	0.010	0.010	0.000	0.000	0.000	0.000
104	A	331	LYS	1	0.905	0.983	32.691	0.145	0.145	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:228:PRO)