FMO DATABASE

FMODB ID: 392RL

Calculation Name: 5U9A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5U9A

Chain ID: A

ChEMBL ID:

UniProt ID: Q9NZN9

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	155
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1505495.944908
FMO2-HF: Nuclear repulsion	1442329.947202
FMO2-HF: Total energy	-63165.997707
FMO2-MP2: Total energy	-63346.923844

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:6:LEU)

Summations of interaction energy for fragment #1(A:6: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.
-14.38	-6.864	8.461	-6.25	-9.729	-0.037

Interaction energy analysis for fragmet #1(A:6:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.047 / q_NPA : -0.021

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	8	ASN	0	-0.023	-0.033	2.394	-5.022	-2.479	2.157	-2.182	-2.519	-0.017
4	A	9	VAL	0	0.030	0.021	4.822	0.233	0.341	-0.001	-0.017	-0.090	0.000
5	A	10	GLU	-1	-0.911	-0.954	6.671	-0.197	-0.197	0.000	0.000	0.000	0.000
6	A	11	GLY	0	0.024	0.004	8.411	0.076	0.076	0.000	0.000	0.000	0.000
7	A	12	VAL	0	-0.008	0.008	5.192	0.109	0.109	0.000	0.000	0.000	0.000
8	A	13	LYS	1	0.870	0.953	2.628	-1.050	-0.271	0.959	-0.612	-1.126	0.001
9	A	14	LYS	1	0.826	0.930	2.191	-5.956	-5.638	4.078	-1.365	-3.031	0.005
10	A	15	THR	0	-0.001	-0.014	2.663	-5.469	-1.913	1.267	-2.025	-2.799	-0.026
11	A	16	ILE	0	-0.062	-0.014	3.539	-0.189	0.023	0.001	-0.049	-0.164	0.000
12	A	17	LEU	0	0.000	-0.012	5.619	-0.625	-0.625	0.000	0.000	0.000	0.000
13	A	18	HIS	0	-0.001	0.010	8.993	-0.229	-0.229	0.000	0.000	0.000	0.000
14	A	19	GLY	0	-0.002	-0.010	10.212	0.119	0.119	0.000	0.000	0.000	0.000
15	A	20	GLY	0	0.044	0.030	11.064	-0.097	-0.097	0.000	0.000	0.000	0.000
16	A	21	THR	0	-0.040	-0.030	13.331	-0.053	-0.053	0.000	0.000	0.000	0.000
17	A	22	GLY	0	0.013	0.009	15.265	-0.022	-0.022	0.000	0.000	0.000	0.000
18	A	23	GLU	-1	-0.980	-0.991	13.974	0.293	0.293	0.000	0.000	0.000	0.000
19	A	24	LEU	0	-0.042	-0.026	10.549	0.041	0.041	0.000	0.000	0.000	0.000
20	A	25	PRO	0	0.043	0.038	13.733	-0.071	-0.071	0.000	0.000	0.000	0.000
21	A	26	ASN	0	0.016	0.000	16.709	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	27	PHE	0	-0.010	0.009	13.214	-0.030	-0.030	0.000	0.000	0.000	0.000
23	A	28	ILE	0	-0.023	-0.006	18.515	-0.023	-0.023	0.000	0.000	0.000	0.000
24	A	29	THR	0	0.039	-0.003	21.793	0.014	0.014	0.000	0.000	0.000	0.000
25	A	30	GLY	0	0.014	0.012	23.665	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	31	SER	0	-0.017	-0.016	21.410	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	32	ARG	1	0.922	0.970	22.678	-0.172	-0.172	0.000	0.000	0.000	0.000
28	A	33	VAL	0	0.023	0.006	16.854	0.012	0.012	0.000	0.000	0.000	0.000
29	A	34	ILE	0	-0.001	0.002	20.253	-0.019	-0.019	0.000	0.000	0.000	0.000
30	A	35	PHE	0	-0.021	-0.022	16.840	0.043	0.043	0.000	0.000	0.000	0.000
31	A	36	HIS	0	0.078	0.073	17.749	-0.047	-0.047	0.000	0.000	0.000	0.000
32	A	37	PHE	0	-0.022	-0.022	16.175	0.080	0.080	0.000	0.000	0.000	0.000
33	A	38	ARG	1	0.978	1.003	16.333	-0.355	-0.355	0.000	0.000	0.000	0.000
34	A	39	THR	0	-0.074	-0.023	15.811	0.051	0.051	0.000	0.000	0.000	0.000
35	A	40	MET	0	0.024	0.007	14.318	-0.036	-0.036	0.000	0.000	0.000	0.000
36	A	41	LYS	1	0.994	1.020	15.431	-0.078	-0.078	0.000	0.000	0.000	0.000
37	A	42	CYS	0	-0.056	-0.036	13.462	0.025	0.025	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.762	-0.828	15.676	0.083	0.083	0.000	0.000	0.000	0.000
39	A	44	GLU	-1	-0.933	-0.977	18.150	0.037	0.037	0.000	0.000	0.000	0.000
40	A	45	GLU	-1	-0.961	-0.984	19.669	0.078	0.078	0.000	0.000	0.000	0.000
41	A	46	ARG	1	0.774	0.868	10.886	-0.227	-0.227	0.000	0.000	0.000	0.000
42	A	47	THR	0	-0.050	-0.076	18.200	0.017	0.017	0.000	0.000	0.000	0.000
43	A	48	VAL	0	-0.060	-0.037	19.732	0.018	0.018	0.000	0.000	0.000	0.000
44	A	49	ILE	0	-0.003	0.009	19.444	-0.017	-0.017	0.000	0.000	0.000	0.000
45	A	50	ASP	-1	-0.752	-0.810	20.889	0.174	0.174	0.000	0.000	0.000	0.000
46	A	51	ASP	-1	-0.831	-0.949	20.474	0.278	0.278	0.000	0.000	0.000	0.000
47	A	52	SER	0	0.008	-0.016	21.159	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	53	ARG	1	0.888	0.947	18.917	-0.339	-0.339	0.000	0.000	0.000	0.000
49	A	54	GLN	0	-0.039	-0.004	24.007	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	55	VAL	0	-0.037	-0.012	26.021	-0.014	-0.014	0.000	0.000	0.000	0.000
51	A	56	GLY	0	-0.003	0.011	26.777	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	57	GLN	0	-0.060	-0.036	26.937	0.008	0.008	0.000	0.000	0.000	0.000
53	A	58	PRO	0	-0.021	-0.003	22.840	0.008	0.008	0.000	0.000	0.000	0.000
54	A	59	MET	0	0.003	0.005	20.772	-0.029	-0.029	0.000	0.000	0.000	0.000
55	A	60	HIS	0	-0.016	-0.015	21.579	0.017	0.017	0.000	0.000	0.000	0.000
56	A	61	ILE	0	-0.028	-0.009	18.566	-0.017	-0.017	0.000	0.000	0.000	0.000
57	A	62	ILE	0	-0.017	-0.023	22.244	0.005	0.005	0.000	0.000	0.000	0.000
58	A	63	ILE	0	-0.014	0.016	17.801	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	64	GLY	0	0.053	0.029	21.382	-0.022	-0.022	0.000	0.000	0.000	0.000
60	A	65	ASN	0	-0.052	-0.058	21.855	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	66	MET	0	0.020	0.021	19.435	0.011	0.011	0.000	0.000	0.000	0.000
62	A	67	PHE	0	-0.035	-0.014	18.692	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	68	LYS	1	0.869	0.937	19.796	-0.078	-0.078	0.000	0.000	0.000	0.000
64	A	69	LEU	0	0.030	0.034	14.370	0.007	0.007	0.000	0.000	0.000	0.000
65	A	70	GLU	-1	-0.909	-0.958	17.366	0.122	0.122	0.000	0.000	0.000	0.000
66	A	71	VAL	0	0.018	0.005	12.854	0.046	0.046	0.000	0.000	0.000	0.000
67	A	72	TRP	0	0.071	0.027	12.863	0.063	0.063	0.000	0.000	0.000	0.000
68	A	73	GLU	-1	-0.775	-0.889	13.566	0.323	0.323	0.000	0.000	0.000	0.000
69	A	74	ILE	0	-0.014	0.048	9.468	0.063	0.063	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.011	-0.002	8.514	0.135	0.135	0.000	0.000	0.000	0.000
71	A	76	LEU	0	0.013	-0.008	9.988	0.248	0.248	0.000	0.000	0.000	0.000
72	A	77	THR	0	-0.033	-0.075	12.469	0.054	0.054	0.000	0.000	0.000	0.000
73	A	78	SER	0	-0.065	-0.016	7.230	0.267	0.267	0.000	0.000	0.000	0.000
74	A	79	MET	0	-0.078	-0.037	8.044	0.605	0.605	0.000	0.000	0.000	0.000
75	A	80	ARG	1	0.905	0.944	7.862	-1.569	-1.569	0.000	0.000	0.000	0.000
76	A	81	VAL	0	0.069	0.009	12.534	0.065	0.065	0.000	0.000	0.000	0.000
77	A	82	HIS	0	-0.062	-0.037	15.033	-0.011	-0.011	0.000	0.000	0.000	0.000
78	A	83	GLU	-1	-0.792	-0.864	7.587	2.498	2.498	0.000	0.000	0.000	0.000
79	A	84	VAL	0	0.009	0.007	11.327	-0.049	-0.049	0.000	0.000	0.000	0.000
80	A	85	ALA	0	-0.030	-0.023	6.967	0.181	0.181	0.000	0.000	0.000	0.000
81	A	86	GLU	-1	-0.798	-0.862	7.300	0.107	0.107	0.000	0.000	0.000	0.000
82	A	87	PHE	0	0.035	-0.003	6.586	0.570	0.570	0.000	0.000	0.000	0.000
83	A	88	TRP	0	0.077	0.029	6.302	-0.264	-0.264	0.000	0.000	0.000	0.000
84	A	89	CYS	0	-0.042	-0.023	7.376	0.092	0.092	0.000	0.000	0.000	0.000
85	A	90	ASP	-1	-0.823	-0.926	10.003	-0.047	-0.047	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.008	-0.017	11.650	0.023	0.023	0.000	0.000	0.000	0.000
87	A	92	ILE	0	-0.029	-0.003	13.174	0.007	0.007	0.000	0.000	0.000	0.000
88	A	93	HIS	0	-0.045	-0.025	10.618	0.031	0.031	0.000	0.000	0.000	0.000
89	A	94	THR	0	-0.069	-0.045	14.165	0.017	0.017	0.000	0.000	0.000	0.000
90	A	95	GLY	0	0.048	0.032	16.625	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	96	VAL	0	0.004	-0.006	18.616	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	97	TYR	0	-0.011	-0.054	18.119	0.018	0.018	0.000	0.000	0.000	0.000
93	A	98	PRO	0	0.051	0.023	20.188	0.007	0.007	0.000	0.000	0.000	0.000
94	A	99	ILE	0	0.046	0.027	23.696	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	100	LEU	0	0.002	0.007	19.240	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	101	SER	0	-0.018	-0.016	22.533	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	102	ARG	1	0.904	0.980	24.003	-0.093	-0.093	0.000	0.000	0.000	0.000
98	A	103	SER	0	-0.061	-0.051	26.038	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.007	-0.006	21.545	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	105	ARG	1	0.799	0.888	24.625	-0.144	-0.144	0.000	0.000	0.000	0.000
101	A	106	GLN	0	-0.084	-0.034	28.562	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	107	MET	0	0.040	0.016	26.032	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	108	ALA	0	-0.019	0.002	28.666	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	109	GLN	0	-0.109	-0.082	30.384	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	110	GLY	0	0.016	0.029	33.202	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	111	LYS	1	0.853	0.928	33.495	-0.099	-0.099	0.000	0.000	0.000	0.000
107	A	112	ASP	-1	-0.845	-0.923	31.736	0.116	0.116	0.000	0.000	0.000	0.000
108	A	113	PRO	0	-0.016	-0.026	30.639	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	114	THR	0	-0.044	-0.010	33.910	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	115	GLU	-1	-0.832	-0.918	36.210	0.062	0.062	0.000	0.000	0.000	0.000
111	A	116	TRP	0	0.044	0.026	37.764	0.001	0.001	0.000	0.000	0.000	0.000
112	A	117	HIS	0	-0.060	-0.027	39.172	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	118	VAL	0	0.030	0.016	33.963	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	119	HIS	0	0.027	0.021	34.334	0.005	0.005	0.000	0.000	0.000	0.000
115	A	120	THR	0	0.007	-0.005	35.916	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	121	CYS	0	-0.064	-0.049	39.138	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	122	GLY	0	0.010	0.004	35.459	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	123	LEU	0	0.011	0.003	34.485	0.000	0.000	0.000	0.000	0.000	0.000
119	A	124	ALA	0	-0.040	-0.015	36.828	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	125	ASN	0	-0.039	-0.036	37.589	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	126	MET	0	0.017	0.023	31.388	0.000	0.000	0.000	0.000	0.000	0.000
122	A	127	PHE	0	-0.046	-0.020	35.798	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	128	ALA	0	-0.050	-0.030	38.244	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	129	TYR	0	-0.050	-0.029	38.384	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	130	HIS	0	-0.036	-0.001	35.452	0.001	0.001	0.000	0.000	0.000	0.000
126	A	131	THR	0	-0.043	-0.053	33.118	0.002	0.002	0.000	0.000	0.000	0.000
127	A	132	LEU	0	-0.016	-0.026	27.195	0.001	0.001	0.000	0.000	0.000	0.000
128	A	133	GLY	0	-0.030	-0.016	31.387	0.004	0.004	0.000	0.000	0.000	0.000
129	A	134	TYR	0	0.005	-0.018	29.426	0.003	0.003	0.000	0.000	0.000	0.000
130	A	135	GLU	-1	-0.899	-0.939	30.198	0.062	0.062	0.000	0.000	0.000	0.000
131	A	136	ASP	-1	-0.717	-0.832	25.686	0.115	0.115	0.000	0.000	0.000	0.000
132	A	137	LEU	0	-0.049	-0.021	24.296	0.001	0.001	0.000	0.000	0.000	0.000
133	A	138	ASP	-1	-0.787	-0.867	26.220	0.065	0.065	0.000	0.000	0.000	0.000
134	A	139	GLU	-1	-0.983	-1.001	26.919	0.065	0.065	0.000	0.000	0.000	0.000
135	A	140	LEU	0	-0.053	-0.022	19.945	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	141	GLN	0	-0.062	-0.046	23.396	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	142	LYS	1	0.863	0.928	25.011	-0.060	-0.060	0.000	0.000	0.000	0.000
138	A	143	GLU	-1	-0.958	-0.953	22.970	0.036	0.036	0.000	0.000	0.000	0.000
139	A	144	PRO	0	-0.006	0.010	20.363	0.010	0.010	0.000	0.000	0.000	0.000
140	A	145	GLN	0	0.035	-0.004	17.758	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	146	PRO	0	-0.012	0.009	12.379	0.014	0.014	0.000	0.000	0.000	0.000
142	A	147	LEU	0	-0.015	-0.001	13.015	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	148	VAL	0	-0.006	-0.010	9.757	0.052	0.052	0.000	0.000	0.000	0.000
144	A	149	PHE	0	-0.013	-0.005	11.147	-0.052	-0.052	0.000	0.000	0.000	0.000
145	A	150	VAL	0	-0.032	-0.023	11.317	0.154	0.154	0.000	0.000	0.000	0.000
146	A	151	ILE	0	0.000	-0.009	11.753	-0.107	-0.107	0.000	0.000	0.000	0.000
147	A	152	GLU	-1	-0.879	-0.948	12.400	0.561	0.561	0.000	0.000	0.000	0.000
148	A	153	LEU	0	-0.039	-0.012	13.804	-0.085	-0.085	0.000	0.000	0.000	0.000
149	A	154	LEU	0	-0.031	-0.019	15.495	-0.017	-0.017	0.000	0.000	0.000	0.000
150	A	155	GLN	0	0.016	-0.005	19.079	-0.033	-0.033	0.000	0.000	0.000	0.000
151	A	156	VAL	0	-0.022	-0.008	17.513	0.030	0.030	0.000	0.000	0.000	0.000
152	A	157	ASP	-1	-0.885	-0.923	20.792	0.204	0.204	0.000	0.000	0.000	0.000
153	A	158	ALA	0	-0.020	-0.019	24.130	0.005	0.005	0.000	0.000	0.000	0.000
154	A	159	PRO	0	-0.003	0.001	25.834	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	160	SER	0	-0.035	-0.008	28.642	-0.008	-0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:LEU)