FMO DATABASE

FMODB ID: 76J8K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1013740.488244
FMO2-HF: Nuclear repulsion	964631.095796
FMO2-HF: Total energy	-49109.392448
FMO2-MP2: Total energy	-49252.679588

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.
-5.007	-0.293	1.604	-2.204	-4.113	-0.017

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 : 0.052 / q_NPA : 0.011

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	664	PHE	0	0.072	0.023	3.876	-2.501	-1.017	-0.002	-0.622	-0.860	0.001
4	A	665	GLN	0	-0.001	0.007	2.599	-4.156	-1.309	1.605	-1.485	-2.967	-0.018
5	A	666	SER	0	0.035	0.016	3.830	0.235	0.618	0.001	-0.097	-0.286	0.000
6	A	667	MET	0	0.005	0.018	5.557	0.255	0.255	0.000	0.000	0.000	0.000
7	A	668	GLY	0	0.032	0.016	7.989	0.083	0.083	0.000	0.000	0.000	0.000
8	A	669	ARG	1	0.937	0.959	7.696	0.901	0.901	0.000	0.000	0.000	0.000
9	A	670	THR	0	0.002	0.007	9.278	0.097	0.097	0.000	0.000	0.000	0.000
10	A	671	LEU	0	0.014	-0.002	11.643	0.052	0.052	0.000	0.000	0.000	0.000
11	A	672	LEU	0	-0.021	0.000	12.972	0.021	0.021	0.000	0.000	0.000	0.000
12	A	673	SER	0	-0.029	-0.033	13.137	0.021	0.021	0.000	0.000	0.000	0.000
13	A	674	LEU	0	0.002	0.006	15.681	0.024	0.024	0.000	0.000	0.000	0.000
14	A	675	GLY	0	0.017	0.005	17.412	0.022	0.022	0.000	0.000	0.000	0.000
15	A	676	LEU	0	-0.038	-0.022	17.185	0.010	0.010	0.000	0.000	0.000	0.000
16	A	677	LEU	0	0.038	0.036	19.984	0.015	0.015	0.000	0.000	0.000	0.000
17	A	678	VAL	0	0.015	-0.002	21.909	0.012	0.012	0.000	0.000	0.000	0.000
18	A	679	ALA	0	-0.026	-0.001	23.322	0.012	0.012	0.000	0.000	0.000	0.000
19	A	680	ASP	-1	-0.927	-0.967	23.351	-0.138	-0.138	0.000	0.000	0.000	0.000
20	A	681	PHE	0	-0.038	-0.034	25.414	0.006	0.006	0.000	0.000	0.000	0.000
21	A	682	GLY	0	0.064	0.027	27.551	0.009	0.009	0.000	0.000	0.000	0.000
22	A	683	ALA	0	-0.065	-0.021	29.095	0.007	0.007	0.000	0.000	0.000	0.000
23	A	684	MET	0	-0.036	-0.018	30.837	0.001	0.001	0.000	0.000	0.000	0.000
24	A	685	VAL	0	0.010	0.016	31.992	0.005	0.005	0.000	0.000	0.000	0.000
25	A	686	ASN	0	-0.001	0.006	34.593	0.001	0.001	0.000	0.000	0.000	0.000
26	A	687	ASN	0	-0.036	-0.005	34.287	0.002	0.002	0.000	0.000	0.000	0.000
27	A	688	PRO	0	0.074	0.027	37.545	0.000	0.000	0.000	0.000	0.000	0.000
28	A	689	HIS	0	-0.001	0.000	35.084	0.003	0.003	0.000	0.000	0.000	0.000
29	A	690	LEU	0	-0.031	-0.029	34.822	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	691	SER	0	-0.050	-0.013	38.764	0.002	0.002	0.000	0.000	0.000	0.000
31	A	692	ASP	-1	-0.745	-0.859	39.621	-0.040	-0.040	0.000	0.000	0.000	0.000
32	A	693	VAL	0	-0.037	-0.019	40.236	0.003	0.003	0.000	0.000	0.000	0.000
33	A	694	GLN	0	0.008	0.007	41.943	0.000	0.000	0.000	0.000	0.000	0.000
34	A	695	PHE	0	0.021	0.006	40.459	0.002	0.002	0.000	0.000	0.000	0.000
35	A	696	GLN	0	-0.012	-0.012	45.400	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	697	THR	0	0.017	0.010	46.336	0.001	0.001	0.000	0.000	0.000	0.000
37	A	698	ASP	-1	-0.817	-0.918	49.282	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	699	SER	0	-0.109	-0.078	49.427	0.000	0.000	0.000	0.000	0.000	0.000
39	A	700	GLY	0	-0.020	-0.011	52.212	0.000	0.000	0.000	0.000	0.000	0.000
40	A	701	GLU	-1	-0.859	-0.856	47.182	-0.019	-0.019	0.000	0.000	0.000	0.000
41	A	702	VAL	0	-0.004	-0.010	45.588	0.001	0.001	0.000	0.000	0.000	0.000
42	A	703	LEU	0	-0.047	-0.021	41.035	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	704	TYR	0	-0.045	-0.045	40.213	0.000	0.000	0.000	0.000	0.000	0.000
44	A	705	ALA	0	0.013	0.002	37.869	0.000	0.000	0.000	0.000	0.000	0.000
45	A	706	HIS	0	0.055	0.052	35.130	0.000	0.000	0.000	0.000	0.000	0.000
46	A	707	LYS	1	0.834	0.887	36.174	0.036	0.036	0.000	0.000	0.000	0.000
47	A	708	PHE	0	-0.040	-0.012	28.636	0.002	0.002	0.000	0.000	0.000	0.000
48	A	709	VAL	0	0.031	0.019	30.994	0.000	0.000	0.000	0.000	0.000	0.000
49	A	710	LEU	0	0.016	0.000	32.964	0.004	0.004	0.000	0.000	0.000	0.000
50	A	711	TYR	0	-0.029	-0.019	34.094	0.004	0.004	0.000	0.000	0.000	0.000
51	A	712	ALA	0	-0.044	-0.017	30.005	0.003	0.003	0.000	0.000	0.000	0.000
52	A	713	ARG	1	0.815	0.906	28.332	0.027	0.027	0.000	0.000	0.000	0.000
53	A	714	CYS	0	-0.041	-0.003	32.262	0.006	0.006	0.000	0.000	0.000	0.000
54	A	715	PRO	0	0.070	0.027	35.098	0.000	0.000	0.000	0.000	0.000	0.000
55	A	716	LEU	0	0.019	0.007	38.195	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	717	LEU	0	0.015	0.021	38.200	0.000	0.000	0.000	0.000	0.000	0.000
57	A	718	ILE	0	-0.018	-0.002	38.547	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	719	GLN	0	-0.020	-0.012	40.778	0.000	0.000	0.000	0.000	0.000	0.000
59	A	720	TYR	0	-0.051	-0.043	43.754	0.000	0.000	0.000	0.000	0.000	0.000
60	A	721	VAL	0	0.006	0.005	41.741	0.000	0.000	0.000	0.000	0.000	0.000
61	A	722	ASN	0	-0.025	-0.021	42.460	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	723	ASN	0	-0.096	-0.031	46.286	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	724	GLU	-1	-0.904	-0.963	48.656	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	725	GLY	0	-0.045	-0.004	48.321	0.000	0.000	0.000	0.000	0.000	0.000
65	A	726	PHE	0	-0.074	-0.046	49.346	0.000	0.000	0.000	0.000	0.000	0.000
66	A	727	SER	0	-0.045	-0.048	50.369	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	728	ALA	0	0.007	-0.002	50.675	0.002	0.002	0.000	0.000	0.000	0.000
68	A	729	ILE	0	-0.024	-0.013	50.814	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	730	GLU	-1	-0.789	-0.871	47.210	-0.030	-0.030	0.000	0.000	0.000	0.000
70	A	731	ASP	-1	-0.919	-0.961	49.678	-0.033	-0.033	0.000	0.000	0.000	0.000
71	A	732	GLY	0	-0.053	-0.019	51.325	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	733	VAL	0	-0.056	-0.030	46.031	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	734	GLU	-1	-0.875	-0.903	49.302	-0.028	-0.028	0.000	0.000	0.000	0.000
74	A	735	THR	0	-0.035	-0.025	44.404	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	736	GLN	0	-0.047	-0.021	45.043	0.001	0.001	0.000	0.000	0.000	0.000
76	A	737	ARG	1	0.839	0.920	45.955	0.024	0.024	0.000	0.000	0.000	0.000
77	A	738	VAL	0	0.008	0.000	45.378	0.001	0.001	0.000	0.000	0.000	0.000
78	A	739	LEU	0	0.027	0.019	48.179	0.000	0.000	0.000	0.000	0.000	0.000
79	A	740	LEU	0	-0.046	-0.027	43.517	0.000	0.000	0.000	0.000	0.000	0.000
80	A	741	GLY	0	0.085	0.044	48.009	0.000	0.000	0.000	0.000	0.000	0.000
81	A	742	ASP	-1	-0.998	-0.994	49.211	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	743	VAL	0	-0.092	-0.046	44.578	0.002	0.002	0.000	0.000	0.000	0.000
83	A	744	SER	0	-0.014	-0.033	44.957	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	745	THR	0	0.022	-0.027	43.802	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	746	GLU	-1	-0.880	-0.941	41.722	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	747	ALA	0	0.002	0.014	40.302	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	748	ALA	0	0.042	0.026	40.053	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	749	ARG	1	0.903	0.937	34.668	0.034	0.034	0.000	0.000	0.000	0.000
89	A	750	THR	0	-0.049	-0.040	35.483	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	751	PHE	0	0.003	-0.001	35.312	0.000	0.000	0.000	0.000	0.000	0.000
91	A	752	LEU	0	0.001	0.003	35.307	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	753	HIS	0	-0.031	-0.032	29.940	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	754	TYR	0	0.044	0.040	29.492	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	755	LEU	0	-0.010	-0.009	30.400	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	756	TYR	0	-0.049	-0.053	30.372	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	757	THR	0	-0.052	-0.041	26.789	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	758	ALA	0	-0.063	-0.029	25.555	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	759	ASP	-1	-0.856	-0.903	27.041	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	760	THR	0	0.018	-0.004	26.999	0.001	0.001	0.000	0.000	0.000	0.000
100	A	761	GLY	0	-0.026	0.004	29.391	0.006	0.006	0.000	0.000	0.000	0.000
101	A	762	LEU	0	-0.042	-0.016	30.935	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	763	PRO	0	0.044	0.004	34.504	0.004	0.004	0.000	0.000	0.000	0.000
103	A	764	PRO	0	0.038	0.014	36.689	0.000	0.000	0.000	0.000	0.000	0.000
104	A	765	GLY	0	-0.038	-0.002	39.166	0.001	0.001	0.000	0.000	0.000	0.000
105	A	766	LEU	0	0.033	0.019	39.125	0.000	0.000	0.000	0.000	0.000	0.000
106	A	767	SER	0	-0.004	-0.008	39.571	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	768	SER	0	0.031	0.003	40.568	0.001	0.001	0.000	0.000	0.000	0.000
108	A	769	GLU	-1	-0.804	-0.867	43.336	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	770	LEU	0	0.003	-0.005	37.114	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	771	SER	0	0.054	0.025	39.931	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	772	SER	0	-0.012	0.013	41.053	0.000	0.000	0.000	0.000	0.000	0.000
112	A	773	LEU	0	0.031	0.007	40.928	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	774	ALA	0	-0.011	-0.009	37.885	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	775	HIS	0	-0.033	-0.024	39.464	0.002	0.002	0.000	0.000	0.000	0.000
115	A	776	ARG	1	0.877	0.949	42.302	0.005	0.005	0.000	0.000	0.000	0.000
116	A	777	PHE	0	-0.032	-0.028	39.934	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	778	GLY	0	0.024	0.017	38.970	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	779	VAL	0	-0.026	-0.011	34.082	0.001	0.001	0.000	0.000	0.000	0.000
119	A	780	SER	0	0.024	-0.011	34.750	0.000	0.000	0.000	0.000	0.000	0.000
120	A	781	GLU	-1	-0.904	-0.940	29.011	0.037	0.037	0.000	0.000	0.000	0.000
121	A	782	LEU	0	-0.016	-0.007	32.694	0.002	0.002	0.000	0.000	0.000	0.000
122	A	783	VAL	0	0.018	0.017	34.576	0.000	0.000	0.000	0.000	0.000	0.000
123	A	784	HIS	0	-0.044	-0.034	33.331	0.001	0.001	0.000	0.000	0.000	0.000
124	A	785	LEU	0	-0.023	-0.015	29.759	0.003	0.003	0.000	0.000	0.000	0.000
125	A	786	CYS	0	-0.098	-0.041	33.921	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	787	GLU	-1	-0.917	-0.944	37.613	0.032	0.032	0.000	0.000	0.000	0.000
127	A	788	GLN	0	-0.098	-0.037	33.935	0.007	0.007	0.000	0.000	0.000	0.000

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