FMO DATABASE

FMODB ID: 94592

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1508418.846426
FMO2-HF: Nuclear repulsion	1445251.743266
FMO2-HF: Total energy	-63167.10316
FMO2-MP2: Total energy	-63347.934071

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.
-14.543	-4.869	5.668	-6.005	-9.34	-0.038

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 : -0.039 / q_NPA : -0.015

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	-0.021	-0.020	2.840	-3.476	-0.513	0.720	-1.522	-2.162	-0.010
4	A	9	VAL	0	0.027	0.010	4.451	0.157	0.265	-0.001	-0.019	-0.089	0.000
5	A	10	GLU	-1	-0.901	-0.945	6.860	-0.167	-0.167	0.000	0.000	0.000	0.000
6	A	11	GLY	0	0.047	0.026	8.629	0.068	0.068	0.000	0.000	0.000	0.000
7	A	12	VAL	0	-0.022	-0.004	5.450	0.086	0.086	0.000	0.000	0.000	0.000
8	A	13	LYS	1	0.868	0.941	2.942	-0.638	0.012	0.218	-0.237	-0.631	0.000
9	A	14	LYS	1	0.809	0.921	2.191	-6.691	-4.806	2.235	-1.655	-2.466	0.003
10	A	15	THR	0	-0.011	-0.018	2.585	-7.347	-3.753	2.477	-2.464	-3.607	-0.032
11	A	16	ILE	0	-0.048	-0.017	3.169	0.201	0.633	0.020	-0.107	-0.345	0.001
12	A	17	LEU	0	-0.011	-0.017	5.242	-0.755	-0.713	-0.001	-0.001	-0.040	0.000
13	A	18	HIS	0	-0.022	-0.002	8.635	-0.224	-0.224	0.000	0.000	0.000	0.000
14	A	19	GLY	0	0.003	0.000	10.180	0.181	0.181	0.000	0.000	0.000	0.000
15	A	20	GLY	0	0.041	0.018	10.906	-0.071	-0.071	0.000	0.000	0.000	0.000
16	A	21	THR	0	-0.042	-0.023	12.926	-0.040	-0.040	0.000	0.000	0.000	0.000
17	A	22	GLY	0	-0.005	-0.005	14.704	-0.038	-0.038	0.000	0.000	0.000	0.000
18	A	23	GLU	-1	-0.949	-0.968	13.732	0.274	0.274	0.000	0.000	0.000	0.000
19	A	24	LEU	0	-0.036	-0.022	10.125	0.039	0.039	0.000	0.000	0.000	0.000
20	A	25	PRO	0	0.013	0.018	13.477	-0.079	-0.079	0.000	0.000	0.000	0.000
21	A	26	ASN	0	0.016	0.004	16.436	0.003	0.003	0.000	0.000	0.000	0.000
22	A	27	PHE	0	0.000	0.012	13.184	-0.043	-0.043	0.000	0.000	0.000	0.000
23	A	28	ILE	0	-0.004	-0.013	18.353	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	29	THR	0	0.041	-0.009	21.606	0.014	0.014	0.000	0.000	0.000	0.000
25	A	30	GLY	0	-0.001	0.002	23.591	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	31	SER	0	-0.031	-0.028	21.293	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	32	ARG	1	0.832	0.916	22.324	-0.180	-0.180	0.000	0.000	0.000	0.000
28	A	33	VAL	0	0.005	0.000	16.553	0.015	0.015	0.000	0.000	0.000	0.000
29	A	34	ILE	0	0.010	-0.001	19.802	-0.020	-0.020	0.000	0.000	0.000	0.000
30	A	35	PHE	0	-0.029	-0.022	16.349	0.043	0.043	0.000	0.000	0.000	0.000
31	A	36	HIS	0	0.089	0.077	17.447	-0.040	-0.040	0.000	0.000	0.000	0.000
32	A	37	PHE	0	-0.033	-0.031	15.806	0.083	0.083	0.000	0.000	0.000	0.000
33	A	38	ARG	1	0.870	0.931	15.771	-0.285	-0.285	0.000	0.000	0.000	0.000
34	A	39	THR	0	-0.028	-0.011	15.549	0.048	0.048	0.000	0.000	0.000	0.000
35	A	40	MET	0	0.016	0.020	14.277	-0.029	-0.029	0.000	0.000	0.000	0.000
36	A	41	LYS	1	0.926	0.960	15.943	-0.029	-0.029	0.000	0.000	0.000	0.000
37	A	42	CYS	0	-0.113	-0.052	13.666	0.003	0.003	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.788	-0.872	15.775	0.015	0.015	0.000	0.000	0.000	0.000
39	A	44	GLU	-1	-0.941	-0.982	18.205	-0.046	-0.046	0.000	0.000	0.000	0.000
40	A	45	GLU	-1	-0.968	-0.982	20.155	0.018	0.018	0.000	0.000	0.000	0.000
41	A	46	ARG	1	0.750	0.842	11.077	-0.040	-0.040	0.000	0.000	0.000	0.000
42	A	47	THR	0	-0.017	-0.034	18.503	0.022	0.022	0.000	0.000	0.000	0.000
43	A	48	VAL	0	-0.044	-0.026	20.234	0.013	0.013	0.000	0.000	0.000	0.000
44	A	49	ILE	0	-0.023	0.014	18.980	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	50	ASP	-1	-0.744	-0.809	20.873	0.152	0.152	0.000	0.000	0.000	0.000
46	A	51	ASP	-1	-0.784	-0.907	20.203	0.238	0.238	0.000	0.000	0.000	0.000
47	A	52	SER	0	-0.005	-0.027	20.561	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	53	ARG	1	0.823	0.877	19.164	-0.278	-0.278	0.000	0.000	0.000	0.000
49	A	54	GLN	0	-0.052	-0.018	23.161	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	55	VAL	0	-0.021	-0.002	25.283	-0.015	-0.015	0.000	0.000	0.000	0.000
51	A	56	GLY	0	-0.011	0.010	26.290	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	57	GLN	0	-0.027	-0.026	25.877	0.013	0.013	0.000	0.000	0.000	0.000
53	A	58	PRO	0	-0.029	-0.006	22.350	0.008	0.008	0.000	0.000	0.000	0.000
54	A	59	MET	0	0.015	0.021	20.443	-0.027	-0.027	0.000	0.000	0.000	0.000
55	A	60	HIS	0	-0.041	-0.040	21.548	0.010	0.010	0.000	0.000	0.000	0.000
56	A	61	ILE	0	-0.008	0.012	18.247	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	62	ILE	0	-0.006	-0.019	22.052	0.002	0.002	0.000	0.000	0.000	0.000
58	A	63	ILE	0	-0.033	0.008	17.565	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	64	GLY	0	0.059	0.023	21.037	-0.026	-0.026	0.000	0.000	0.000	0.000
60	A	65	ASN	0	-0.052	-0.052	21.447	-0.021	-0.021	0.000	0.000	0.000	0.000
61	A	66	MET	0	0.021	0.047	19.217	0.011	0.011	0.000	0.000	0.000	0.000
62	A	67	PHE	0	-0.033	-0.015	18.832	0.003	0.003	0.000	0.000	0.000	0.000
63	A	68	LYS	1	0.856	0.926	19.956	-0.112	-0.112	0.000	0.000	0.000	0.000
64	A	69	LEU	0	0.016	0.022	13.977	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	70	GLU	-1	-0.841	-0.903	17.075	0.168	0.168	0.000	0.000	0.000	0.000
66	A	71	VAL	0	0.004	-0.015	13.508	0.059	0.059	0.000	0.000	0.000	0.000
67	A	72	TRP	0	0.056	0.013	13.247	0.059	0.059	0.000	0.000	0.000	0.000
68	A	73	GLU	-1	-0.811	-0.904	13.688	0.367	0.367	0.000	0.000	0.000	0.000
69	A	74	ILE	0	-0.015	0.011	9.861	0.088	0.088	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.003	0.011	8.654	0.177	0.177	0.000	0.000	0.000	0.000
71	A	76	LEU	0	0.021	0.016	9.689	0.331	0.331	0.000	0.000	0.000	0.000
72	A	77	THR	0	-0.022	-0.040	12.034	0.076	0.076	0.000	0.000	0.000	0.000
73	A	78	SER	0	-0.032	-0.021	6.844	0.344	0.344	0.000	0.000	0.000	0.000
74	A	79	MET	0	-0.086	-0.033	7.654	0.566	0.566	0.000	0.000	0.000	0.000
75	A	80	ARG	1	0.879	0.923	7.205	-1.362	-1.362	0.000	0.000	0.000	0.000
76	A	81	VAL	0	0.059	0.016	12.293	0.047	0.047	0.000	0.000	0.000	0.000
77	A	82	HIS	0	-0.017	-0.021	15.020	-0.026	-0.026	0.000	0.000	0.000	0.000
78	A	83	GLU	-1	-0.793	-0.863	7.437	2.315	2.315	0.000	0.000	0.000	0.000
79	A	84	VAL	0	-0.015	-0.008	10.921	-0.034	-0.034	0.000	0.000	0.000	0.000
80	A	85	ALA	0	-0.015	-0.013	6.322	0.148	0.148	0.000	0.000	0.000	0.000
81	A	86	GLU	-1	-0.779	-0.845	7.068	-0.068	-0.068	0.000	0.000	0.000	0.000
82	A	87	PHE	0	0.033	-0.015	6.231	0.835	0.835	0.000	0.000	0.000	0.000
83	A	88	TRP	0	0.066	0.051	6.791	-0.194	-0.194	0.000	0.000	0.000	0.000
84	A	89	CYS	0	-0.058	-0.037	7.505	0.050	0.050	0.000	0.000	0.000	0.000
85	A	90	ASP	-1	-0.804	-0.913	10.083	-0.096	-0.096	0.000	0.000	0.000	0.000
86	A	91	THR	0	-0.002	-0.020	12.155	0.035	0.035	0.000	0.000	0.000	0.000
87	A	92	ILE	0	-0.039	-0.014	13.638	0.010	0.010	0.000	0.000	0.000	0.000
88	A	93	HIS	0	-0.060	-0.037	10.658	0.039	0.039	0.000	0.000	0.000	0.000
89	A	94	THR	0	-0.050	-0.038	14.429	0.022	0.022	0.000	0.000	0.000	0.000
90	A	95	GLY	0	0.038	0.026	16.837	0.003	0.003	0.000	0.000	0.000	0.000
91	A	96	VAL	0	0.014	0.003	18.788	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	97	TYR	0	-0.016	-0.043	18.317	0.020	0.020	0.000	0.000	0.000	0.000
93	A	98	PRO	0	0.033	0.022	20.401	0.007	0.007	0.000	0.000	0.000	0.000
94	A	99	ILE	0	0.043	0.021	23.932	0.000	0.000	0.000	0.000	0.000	0.000
95	A	100	LEU	0	-0.015	0.006	19.367	0.001	0.001	0.000	0.000	0.000	0.000
96	A	101	SER	0	0.004	-0.027	22.533	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	102	ARG	1	0.851	0.927	23.978	-0.085	-0.085	0.000	0.000	0.000	0.000
98	A	103	SER	0	-0.057	-0.038	25.787	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.022	-0.007	21.067	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	105	ARG	1	0.765	0.849	24.892	-0.120	-0.120	0.000	0.000	0.000	0.000
101	A	106	GLN	0	-0.036	-0.014	28.291	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	107	MET	0	0.024	0.008	25.943	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	108	ALA	0	-0.009	0.002	28.023	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	109	GLN	0	-0.064	-0.026	29.918	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	110	GLY	0	-0.012	0.007	32.763	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	111	LYS	1	0.837	0.916	33.330	-0.088	-0.088	0.000	0.000	0.000	0.000
107	A	112	ASP	-1	-0.773	-0.873	31.038	0.119	0.119	0.000	0.000	0.000	0.000
108	A	113	PRO	0	-0.016	-0.019	30.328	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	114	THR	0	-0.059	-0.041	33.577	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	115	GLU	-1	-0.841	-0.896	35.875	0.061	0.061	0.000	0.000	0.000	0.000
111	A	116	TRP	0	0.030	0.013	37.616	0.001	0.001	0.000	0.000	0.000	0.000
112	A	117	HIS	0	-0.057	-0.047	39.662	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	118	VAL	0	-0.003	-0.010	34.110	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	119	HIS	0	0.018	0.024	34.321	0.005	0.005	0.000	0.000	0.000	0.000
115	A	120	THR	0	-0.017	-0.021	35.990	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	121	CYS	0	-0.048	-0.030	39.124	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	122	GLY	0	0.044	0.037	35.392	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	123	LEU	0	0.000	-0.003	33.848	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	124	ALA	0	-0.023	-0.008	36.536	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	125	ASN	0	-0.048	-0.044	37.596	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	126	MET	0	0.006	0.014	31.786	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	127	PHE	0	-0.062	-0.026	35.797	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	128	ALA	0	-0.041	-0.021	38.352	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	129	TYR	0	-0.059	-0.044	38.689	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	130	HIS	0	-0.041	-0.004	35.748	0.000	0.000	0.000	0.000	0.000	0.000
126	A	131	THR	0	-0.011	-0.015	33.100	0.001	0.001	0.000	0.000	0.000	0.000
127	A	132	LEU	0	-0.020	-0.031	27.290	0.002	0.002	0.000	0.000	0.000	0.000
128	A	133	GLY	0	-0.024	-0.011	31.486	0.004	0.004	0.000	0.000	0.000	0.000
129	A	134	TYR	0	-0.001	-0.016	29.335	0.003	0.003	0.000	0.000	0.000	0.000
130	A	135	GLU	-1	-0.897	-0.939	30.040	0.043	0.043	0.000	0.000	0.000	0.000
131	A	136	ASP	-1	-0.699	-0.826	25.927	0.091	0.091	0.000	0.000	0.000	0.000
132	A	137	LEU	0	-0.054	-0.018	24.186	0.000	0.000	0.000	0.000	0.000	0.000
133	A	138	ASP	-1	-0.759	-0.861	26.462	0.052	0.052	0.000	0.000	0.000	0.000
134	A	139	GLU	-1	-0.905	-0.941	26.774	0.037	0.037	0.000	0.000	0.000	0.000
135	A	140	LEU	0	-0.004	0.002	19.991	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	141	GLN	0	-0.089	-0.056	23.499	0.003	0.003	0.000	0.000	0.000	0.000
137	A	142	LYS	1	0.775	0.868	25.583	-0.047	-0.047	0.000	0.000	0.000	0.000
138	A	143	GLU	-1	-0.844	-0.880	22.769	0.016	0.016	0.000	0.000	0.000	0.000
139	A	144	PRO	0	-0.009	0.009	20.934	0.007	0.007	0.000	0.000	0.000	0.000
140	A	145	GLN	0	-0.013	-0.037	17.875	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	146	PRO	0	0.010	0.008	12.534	0.020	0.020	0.000	0.000	0.000	0.000
142	A	147	LEU	0	0.003	0.022	13.283	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	148	VAL	0	0.004	-0.008	10.502	0.023	0.023	0.000	0.000	0.000	0.000
144	A	149	PHE	0	0.002	0.007	11.364	-0.015	-0.015	0.000	0.000	0.000	0.000
145	A	150	VAL	0	-0.022	-0.019	10.889	0.123	0.123	0.000	0.000	0.000	0.000
146	A	151	ILE	0	0.004	-0.002	11.222	-0.099	-0.099	0.000	0.000	0.000	0.000
147	A	152	GLU	-1	-0.795	-0.875	11.799	0.464	0.464	0.000	0.000	0.000	0.000
148	A	153	LEU	0	-0.015	0.001	13.460	-0.086	-0.086	0.000	0.000	0.000	0.000
149	A	154	LEU	0	-0.026	-0.012	15.114	-0.022	-0.022	0.000	0.000	0.000	0.000
150	A	155	GLN	0	-0.041	-0.036	18.734	-0.026	-0.026	0.000	0.000	0.000	0.000
151	A	156	VAL	0	-0.014	-0.011	17.334	0.027	0.027	0.000	0.000	0.000	0.000
152	A	157	ASP	-1	-0.811	-0.860	20.556	0.192	0.192	0.000	0.000	0.000	0.000
153	A	158	ALA	0	0.022	0.000	23.809	0.009	0.009	0.000	0.000	0.000	0.000
154	A	159	PRO	0	0.014	0.021	25.420	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	160	SER	0	-0.065	-0.035	28.104	-0.014	-0.014	0.000	0.000	0.000	0.000

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