FMO DATABASE

FMODB ID: 98Y52

Calculation Name: 4UYI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4UYI

Chain ID: A

ChEMBL ID:

UniProt ID: Q8IY92

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	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	127
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1011171.536601
FMO2-HF: Nuclear repulsion	962062.561431
FMO2-HF: Total energy	-49108.97517
FMO2-MP2: Total energy	-49252.350705

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:662:LEU)

Summations of interaction energy for fragment #1(A:662:LEU)

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.
-5.874	-0.329	1.5	-2.494	-4.552	-0.011

Interaction energy analysis for fragmet #1(A:662:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.035 / 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	664	PHE	0	0.069	0.027	3.793	-2.797	-0.949	-0.009	-0.784	-1.055	0.003
4	A	665	GLN	0	-0.006	0.000	2.298	-4.124	-1.219	1.501	-1.483	-2.924	-0.014
5	A	666	SER	0	-0.013	-0.002	3.567	-0.037	0.618	0.009	-0.220	-0.444	0.000
6	A	667	MET	0	0.058	0.022	5.153	0.052	0.189	-0.001	-0.007	-0.129	0.000
7	A	668	GLY	0	0.029	0.014	7.335	0.071	0.071	0.000	0.000	0.000	0.000
8	A	669	ARG	1	0.922	0.950	7.264	0.791	0.791	0.000	0.000	0.000	0.000
9	A	670	THR	0	0.012	0.009	9.033	0.081	0.081	0.000	0.000	0.000	0.000
10	A	671	LEU	0	0.019	0.004	11.302	0.043	0.043	0.000	0.000	0.000	0.000
11	A	672	LEU	0	-0.041	-0.004	12.480	0.012	0.012	0.000	0.000	0.000	0.000
12	A	673	SER	0	-0.002	-0.015	13.342	0.023	0.023	0.000	0.000	0.000	0.000
13	A	674	LEU	0	0.007	0.013	15.364	0.020	0.020	0.000	0.000	0.000	0.000
14	A	675	GLY	0	0.021	0.004	17.017	0.020	0.020	0.000	0.000	0.000	0.000
15	A	676	LEU	0	-0.031	-0.023	17.048	0.007	0.007	0.000	0.000	0.000	0.000
16	A	677	LEU	0	0.033	0.040	19.653	0.011	0.011	0.000	0.000	0.000	0.000
17	A	678	VAL	0	-0.005	-0.010	21.522	0.010	0.010	0.000	0.000	0.000	0.000
18	A	679	ALA	0	-0.027	-0.011	22.942	0.010	0.010	0.000	0.000	0.000	0.000
19	A	680	ASP	-1	-0.932	-0.963	23.353	-0.121	-0.121	0.000	0.000	0.000	0.000
20	A	681	PHE	0	-0.023	-0.030	24.683	0.005	0.005	0.000	0.000	0.000	0.000
21	A	682	GLY	0	0.046	0.017	27.288	0.008	0.008	0.000	0.000	0.000	0.000
22	A	683	ALA	0	-0.058	-0.014	28.900	0.006	0.006	0.000	0.000	0.000	0.000
23	A	684	MET	0	-0.038	-0.024	30.597	0.000	0.000	0.000	0.000	0.000	0.000
24	A	685	VAL	0	-0.005	-0.002	31.966	0.004	0.004	0.000	0.000	0.000	0.000
25	A	686	ASN	0	-0.031	-0.006	34.470	0.001	0.001	0.000	0.000	0.000	0.000
26	A	687	ASN	0	-0.028	0.004	34.291	0.002	0.002	0.000	0.000	0.000	0.000
27	A	688	PRO	0	0.070	0.026	37.534	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	689	HIS	0	-0.001	-0.004	35.569	0.002	0.002	0.000	0.000	0.000	0.000
29	A	690	LEU	0	-0.046	-0.042	34.676	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	691	SER	0	-0.069	-0.014	38.461	0.001	0.001	0.000	0.000	0.000	0.000
31	A	692	ASP	-1	-0.797	-0.901	39.631	-0.037	-0.037	0.000	0.000	0.000	0.000
32	A	693	VAL	0	-0.066	-0.041	40.196	0.002	0.002	0.000	0.000	0.000	0.000
33	A	694	GLN	0	0.010	0.029	42.047	0.000	0.000	0.000	0.000	0.000	0.000
34	A	695	PHE	0	0.011	-0.005	40.389	0.002	0.002	0.000	0.000	0.000	0.000
35	A	696	GLN	0	-0.028	-0.006	45.259	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	697	THR	0	0.034	0.011	45.858	0.001	0.001	0.000	0.000	0.000	0.000
37	A	698	ASP	-1	-0.791	-0.897	48.850	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	699	SER	0	-0.139	-0.090	49.236	0.000	0.000	0.000	0.000	0.000	0.000
39	A	700	GLY	0	-0.021	-0.010	51.559	0.000	0.000	0.000	0.000	0.000	0.000
40	A	701	GLU	-1	-0.856	-0.894	46.788	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	702	VAL	0	0.002	-0.003	45.404	0.001	0.001	0.000	0.000	0.000	0.000
42	A	703	LEU	0	-0.060	-0.025	40.930	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	704	TYR	0	-0.055	-0.067	40.164	0.000	0.000	0.000	0.000	0.000	0.000
44	A	705	ALA	0	0.003	-0.005	37.923	0.000	0.000	0.000	0.000	0.000	0.000
45	A	706	HIS	0	0.058	0.074	35.059	0.000	0.000	0.000	0.000	0.000	0.000
46	A	707	LYS	1	0.954	0.964	36.192	0.029	0.029	0.000	0.000	0.000	0.000
47	A	708	PHE	0	-0.027	-0.005	28.640	0.001	0.001	0.000	0.000	0.000	0.000
48	A	709	VAL	0	0.021	0.014	31.190	0.001	0.001	0.000	0.000	0.000	0.000
49	A	710	LEU	0	0.012	-0.001	33.007	0.004	0.004	0.000	0.000	0.000	0.000
50	A	711	TYR	0	-0.026	-0.018	34.152	0.003	0.003	0.000	0.000	0.000	0.000
51	A	712	ALA	0	-0.042	-0.014	30.185	0.002	0.002	0.000	0.000	0.000	0.000
52	A	713	ARG	1	0.810	0.905	28.535	0.019	0.019	0.000	0.000	0.000	0.000
53	A	714	CYS	0	-0.040	-0.004	32.231	0.006	0.006	0.000	0.000	0.000	0.000
54	A	715	PRO	0	0.066	0.025	35.016	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	716	LEU	0	0.019	0.013	38.158	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	717	LEU	0	0.030	0.021	38.226	0.000	0.000	0.000	0.000	0.000	0.000
57	A	718	ILE	0	-0.014	-0.001	38.700	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	719	GLN	0	-0.030	-0.016	40.773	0.001	0.001	0.000	0.000	0.000	0.000
59	A	720	TYR	0	-0.036	-0.024	43.614	0.000	0.000	0.000	0.000	0.000	0.000
60	A	721	VAL	0	0.020	0.014	41.806	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	722	ASN	0	-0.070	-0.050	42.515	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	723	ASN	0	-0.070	-0.036	46.221	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	724	GLU	-1	-0.922	-0.958	48.558	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	725	GLY	0	-0.055	-0.013	48.193	0.000	0.000	0.000	0.000	0.000	0.000
65	A	726	PHE	0	-0.073	-0.033	49.151	0.000	0.000	0.000	0.000	0.000	0.000
66	A	727	SER	0	-0.058	-0.058	50.599	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	728	ALA	0	0.005	0.000	50.574	0.001	0.001	0.000	0.000	0.000	0.000
68	A	729	ILE	0	-0.023	-0.009	50.897	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	730	GLU	-1	-0.810	-0.874	47.475	-0.025	-0.025	0.000	0.000	0.000	0.000
70	A	731	ASP	-1	-0.899	-0.949	49.470	-0.029	-0.029	0.000	0.000	0.000	0.000
71	A	732	GLY	0	-0.072	-0.034	51.084	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	733	VAL	0	-0.034	-0.025	46.184	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	734	GLU	-1	-0.885	-0.905	49.297	-0.024	-0.024	0.000	0.000	0.000	0.000
74	A	735	THR	0	0.000	0.000	44.584	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	736	GLN	0	-0.034	-0.005	45.294	0.001	0.001	0.000	0.000	0.000	0.000
76	A	737	ARG	1	0.860	0.918	45.991	0.019	0.019	0.000	0.000	0.000	0.000
77	A	738	VAL	0	0.023	0.006	45.310	0.001	0.001	0.000	0.000	0.000	0.000
78	A	739	LEU	0	0.004	0.014	47.812	0.000	0.000	0.000	0.000	0.000	0.000
79	A	740	LEU	0	-0.041	-0.032	43.477	0.001	0.001	0.000	0.000	0.000	0.000
80	A	741	GLY	0	0.050	0.025	47.870	0.000	0.000	0.000	0.000	0.000	0.000
81	A	742	ASP	-1	-0.984	-0.996	49.156	0.001	0.001	0.000	0.000	0.000	0.000
82	A	743	VAL	0	-0.082	-0.038	44.293	0.001	0.001	0.000	0.000	0.000	0.000
83	A	744	SER	0	-0.050	-0.053	45.094	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	745	THR	0	0.044	0.003	43.635	0.000	0.000	0.000	0.000	0.000	0.000
85	A	746	GLU	-1	-0.884	-0.947	41.700	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	747	ALA	0	0.007	0.013	40.260	0.000	0.000	0.000	0.000	0.000	0.000
87	A	748	ALA	0	0.042	0.022	40.074	0.000	0.000	0.000	0.000	0.000	0.000
88	A	749	ARG	1	0.945	0.967	35.019	0.024	0.024	0.000	0.000	0.000	0.000
89	A	750	THR	0	-0.043	-0.033	35.296	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	751	PHE	0	0.018	0.012	35.070	0.000	0.000	0.000	0.000	0.000	0.000
91	A	752	LEU	0	0.010	0.003	35.141	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	753	HIS	0	0.007	0.002	29.583	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	754	TYR	0	0.024	0.025	29.262	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	755	LEU	0	-0.023	-0.016	30.219	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	756	TYR	0	-0.056	-0.076	30.186	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	757	THR	0	-0.041	-0.021	26.724	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	758	ALA	0	-0.072	-0.029	25.293	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	759	ASP	-1	-0.894	-0.936	26.865	0.004	0.004	0.000	0.000	0.000	0.000
99	A	760	THR	0	0.024	-0.002	26.788	0.001	0.001	0.000	0.000	0.000	0.000
100	A	761	GLY	0	-0.035	-0.006	29.105	0.006	0.006	0.000	0.000	0.000	0.000
101	A	762	LEU	0	-0.029	-0.008	30.627	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	763	PRO	0	0.035	0.000	34.190	0.004	0.004	0.000	0.000	0.000	0.000
103	A	764	PRO	0	0.058	0.025	36.584	0.000	0.000	0.000	0.000	0.000	0.000
104	A	765	GLY	0	-0.028	-0.002	39.104	0.001	0.001	0.000	0.000	0.000	0.000
105	A	766	LEU	0	0.019	0.006	38.953	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	767	SER	0	-0.005	-0.010	39.241	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	768	SER	0	-0.015	-0.005	40.574	0.001	0.001	0.000	0.000	0.000	0.000
108	A	769	GLU	-1	-0.718	-0.836	43.279	0.002	0.002	0.000	0.000	0.000	0.000
109	A	770	LEU	0	0.001	0.005	36.823	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	771	SER	0	0.043	0.025	40.038	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	772	SER	0	0.010	0.014	41.004	0.000	0.000	0.000	0.000	0.000	0.000
112	A	773	LEU	0	0.026	0.000	40.716	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	774	ALA	0	-0.032	-0.022	37.703	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	775	HIS	0	-0.026	-0.020	39.284	0.001	0.001	0.000	0.000	0.000	0.000
115	A	776	ARG	1	0.874	0.967	41.905	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	777	PHE	0	-0.036	-0.043	39.913	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	778	GLY	0	0.025	0.017	39.001	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	779	VAL	0	-0.016	-0.012	33.776	0.000	0.000	0.000	0.000	0.000	0.000
119	A	780	SER	0	0.031	-0.003	34.169	0.000	0.000	0.000	0.000	0.000	0.000
120	A	781	GLU	-1	-0.892	-0.944	29.064	0.048	0.048	0.000	0.000	0.000	0.000
121	A	782	LEU	0	-0.046	-0.019	32.485	0.002	0.002	0.000	0.000	0.000	0.000
122	A	783	VAL	0	0.027	0.009	34.339	0.000	0.000	0.000	0.000	0.000	0.000
123	A	784	HIS	0	-0.010	0.001	32.946	0.001	0.001	0.000	0.000	0.000	0.000
124	A	785	LEU	0	-0.028	-0.018	29.724	0.002	0.002	0.000	0.000	0.000	0.000
125	A	786	CYS	0	-0.105	-0.036	33.742	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	787	GLU	-1	-0.983	-0.983	37.386	0.037	0.037	0.000	0.000	0.000	0.000
127	A	788	GLN	0	-0.080	-0.027	33.493	0.005	0.005	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:662:LEU)