FMO DATABASE

FMODB ID: KG7R3

Calculation Name: 1U5G-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1U5G

Chain ID: A

ChEMBL ID:

UniProt ID: Q3UND0

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	115
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1026114.460248
FMO2-HF: Nuclear repulsion	978347.663429
FMO2-HF: Total energy	-47766.796819
FMO2-MP2: Total energy	-47905.671895

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:105:GLN)

Summations of interaction energy for fragment #1(A:105:GLN)

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.
-10.931	-2.583	4.336	-5.213	-7.473	-0.033

Interaction energy analysis for fragmet #1(A:105:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : -0.029

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	107	PRO	0	-0.014	0.004	3.263	-1.542	0.803	0.017	-1.011	-1.351	-0.001
4	A	108	PRO	0	-0.003	0.004	6.089	-0.820	-0.820	0.000	0.000	0.000	0.000
5	A	109	ILE	0	0.021	0.025	5.626	0.445	0.445	0.000	0.000	0.000	0.000
6	A	110	ALA	0	0.020	0.023	9.205	-0.235	-0.235	0.000	0.000	0.000	0.000
7	A	111	ALA	0	-0.040	-0.022	11.640	-0.049	-0.049	0.000	0.000	0.000	0.000
8	A	112	GLN	0	-0.025	-0.031	13.247	-0.053	-0.053	0.000	0.000	0.000	0.000
9	A	113	ASP	-1	-0.884	-0.935	12.063	-0.598	-0.598	0.000	0.000	0.000	0.000
10	A	114	LEU	0	-0.039	-0.011	7.451	0.023	0.023	0.000	0.000	0.000	0.000
11	A	115	PRO	0	-0.010	0.002	8.185	0.205	0.205	0.000	0.000	0.000	0.000
12	A	116	PHE	0	-0.010	-0.020	10.248	-0.100	-0.100	0.000	0.000	0.000	0.000
13	A	117	VAL	0	0.021	0.014	11.480	-0.052	-0.052	0.000	0.000	0.000	0.000
14	A	118	ILE	0	-0.005	0.011	12.911	0.093	0.093	0.000	0.000	0.000	0.000
15	A	119	LYS	1	0.839	0.895	14.533	0.531	0.531	0.000	0.000	0.000	0.000
16	A	120	ALA	0	0.011	0.001	14.263	-0.139	-0.139	0.000	0.000	0.000	0.000
17	A	121	GLY	0	0.010	0.013	15.913	0.112	0.112	0.000	0.000	0.000	0.000
18	A	122	TYR	0	-0.058	-0.045	16.799	-0.121	-0.121	0.000	0.000	0.000	0.000
19	A	123	LEU	0	0.032	0.026	15.447	0.064	0.064	0.000	0.000	0.000	0.000
20	A	124	GLU	-1	-0.834	-0.889	18.850	-0.525	-0.525	0.000	0.000	0.000	0.000
21	A	125	LYS	1	0.919	0.954	12.863	1.411	1.411	0.000	0.000	0.000	0.000
22	A	126	ARG	1	0.774	0.883	17.414	0.533	0.533	0.000	0.000	0.000	0.000
23	A	127	ARG	1	0.908	0.960	16.193	0.585	0.585	0.000	0.000	0.000	0.000
24	A	128	LYS	1	0.867	0.931	13.648	0.904	0.904	0.000	0.000	0.000	0.000
25	A	129	ASP	-1	-0.830	-0.920	16.044	-0.769	-0.769	0.000	0.000	0.000	0.000
26	A	130	HIS	0	0.081	0.032	19.465	-0.050	-0.050	0.000	0.000	0.000	0.000
27	A	131	SER	0	-0.014	0.009	22.780	0.038	0.038	0.000	0.000	0.000	0.000
28	A	132	PHE	0	-0.043	-0.033	21.683	-0.027	-0.027	0.000	0.000	0.000	0.000
29	A	133	LEU	0	0.020	0.004	24.049	0.010	0.010	0.000	0.000	0.000	0.000
30	A	134	GLY	0	0.022	0.023	26.547	-0.023	-0.023	0.000	0.000	0.000	0.000
31	A	135	PHE	0	-0.018	-0.026	22.358	0.007	0.007	0.000	0.000	0.000	0.000
32	A	136	GLU	-1	-0.804	-0.860	21.881	-0.534	-0.534	0.000	0.000	0.000	0.000
33	A	137	TRP	0	-0.026	-0.028	19.661	-0.097	-0.097	0.000	0.000	0.000	0.000
34	A	138	GLN	0	0.006	0.007	17.925	-0.058	-0.058	0.000	0.000	0.000	0.000
35	A	139	LYS	1	0.916	0.950	18.896	0.506	0.506	0.000	0.000	0.000	0.000
36	A	140	ARG	1	0.860	0.923	14.629	1.005	1.005	0.000	0.000	0.000	0.000
37	A	141	TRP	0	0.048	0.051	12.714	0.034	0.034	0.000	0.000	0.000	0.000
38	A	142	CYS	0	-0.052	-0.025	12.206	-0.234	-0.234	0.000	0.000	0.000	0.000
39	A	143	ALA	0	0.044	0.009	10.971	0.221	0.221	0.000	0.000	0.000	0.000
40	A	144	LEU	0	0.021	0.022	9.422	-0.362	-0.362	0.000	0.000	0.000	0.000
41	A	145	SER	0	-0.029	-0.010	7.001	0.239	0.239	0.000	0.000	0.000	0.000
42	A	146	LYS	1	0.967	0.970	7.616	-0.143	-0.143	0.000	0.000	0.000	0.000
43	A	147	THR	0	0.061	0.035	7.261	-0.068	-0.068	0.000	0.000	0.000	0.000
44	A	148	VAL	0	-0.023	-0.012	2.801	-1.176	-0.042	0.270	-0.476	-0.928	0.000
45	A	149	PHE	0	0.015	0.005	6.001	0.204	0.204	0.000	0.000	0.000	0.000
46	A	150	TYR	0	0.039	-0.002	2.721	-1.389	0.078	0.188	-0.701	-0.954	-0.006
47	A	151	TYR	0	-0.031	-0.018	7.352	0.834	0.834	0.000	0.000	0.000	0.000
48	A	152	TYR	0	-0.015	-0.012	9.439	-0.269	-0.269	0.000	0.000	0.000	0.000
49	A	153	GLY	0	-0.043	-0.034	12.977	0.098	0.098	0.000	0.000	0.000	0.000
50	A	154	SER	0	-0.004	-0.031	16.689	0.096	0.096	0.000	0.000	0.000	0.000
51	A	155	ASP	-1	-0.777	-0.864	16.058	-0.724	-0.724	0.000	0.000	0.000	0.000
52	A	156	LYS	1	0.821	0.882	17.505	0.655	0.655	0.000	0.000	0.000	0.000
53	A	157	ASP	-1	-0.812	-0.849	14.368	-1.054	-1.054	0.000	0.000	0.000	0.000
54	A	158	LYS	1	0.999	0.982	14.408	0.497	0.497	0.000	0.000	0.000	0.000
55	A	159	GLN	0	0.031	0.026	10.537	0.164	0.164	0.000	0.000	0.000	0.000
56	A	160	GLN	0	-0.022	-0.008	5.091	1.546	1.546	0.000	0.000	0.000	0.000
57	A	161	LYS	1	0.769	0.859	9.744	1.621	1.621	0.000	0.000	0.000	0.000
58	A	162	GLY	0	0.010	0.009	7.181	0.130	0.130	0.000	0.000	0.000	0.000
59	A	163	GLU	-1	-0.849	-0.928	2.328	-14.236	-12.153	3.772	-2.663	-3.192	-0.025
60	A	164	PHE	0	-0.057	-0.031	3.407	-1.317	-0.915	0.013	-0.081	-0.334	0.000
61	A	165	ALA	0	0.041	0.036	3.196	-0.629	0.250	0.077	-0.271	-0.686	-0.001
62	A	166	ILE	0	-0.030	-0.023	4.517	0.133	0.171	-0.001	-0.010	-0.028	0.000
63	A	167	ASP	-1	-0.843	-0.933	7.261	1.662	1.662	0.000	0.000	0.000	0.000
64	A	168	GLY	0	0.009	0.007	9.050	0.185	0.185	0.000	0.000	0.000	0.000
65	A	169	TYR	0	-0.129	-0.078	7.471	-0.262	-0.262	0.000	0.000	0.000	0.000
66	A	170	ASP	-1	-0.787	-0.872	12.526	0.003	0.003	0.000	0.000	0.000	0.000
67	A	171	VAL	0	-0.045	-0.023	15.061	-0.119	-0.119	0.000	0.000	0.000	0.000
68	A	172	ARG	1	0.860	0.907	16.737	0.297	0.297	0.000	0.000	0.000	0.000
69	A	173	MET	0	0.072	0.048	20.083	-0.074	-0.074	0.000	0.000	0.000	0.000
70	A	174	ASN	0	-0.030	-0.023	21.904	0.045	0.045	0.000	0.000	0.000	0.000
71	A	175	ASN	0	0.024	0.009	23.829	-0.023	-0.023	0.000	0.000	0.000	0.000
72	A	176	THR	0	-0.023	-0.031	25.477	0.007	0.007	0.000	0.000	0.000	0.000
73	A	177	LEU	0	-0.063	-0.011	20.420	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	178	ARG	1	0.856	0.887	24.231	0.404	0.404	0.000	0.000	0.000	0.000
75	A	179	LYS	1	0.981	0.974	27.004	0.265	0.265	0.000	0.000	0.000	0.000
76	A	180	ASP	-1	-0.800	-0.873	28.974	-0.331	-0.331	0.000	0.000	0.000	0.000
77	A	181	GLY	0	0.046	0.010	30.905	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	182	LYS	1	0.891	0.937	25.478	0.431	0.431	0.000	0.000	0.000	0.000
79	A	183	LYS	1	0.892	0.954	26.737	0.209	0.209	0.000	0.000	0.000	0.000
80	A	184	ASP	-1	-0.842	-0.923	26.900	-0.280	-0.280	0.000	0.000	0.000	0.000
81	A	185	CYS	0	-0.075	-0.022	24.845	0.006	0.006	0.000	0.000	0.000	0.000
82	A	186	CYS	0	-0.079	-0.016	22.444	-0.041	-0.041	0.000	0.000	0.000	0.000
83	A	187	PHE	0	0.031	0.017	15.654	0.046	0.046	0.000	0.000	0.000	0.000
84	A	188	GLU	-1	-0.807	-0.878	16.648	-0.462	-0.462	0.000	0.000	0.000	0.000
85	A	189	ILE	0	0.014	0.020	11.194	0.067	0.067	0.000	0.000	0.000	0.000
86	A	190	CYS	0	-0.077	-0.045	13.568	-0.106	-0.106	0.000	0.000	0.000	0.000
87	A	191	ALA	0	0.103	0.036	12.293	0.085	0.085	0.000	0.000	0.000	0.000
88	A	192	PRO	0	-0.026	-0.005	14.425	-0.089	-0.089	0.000	0.000	0.000	0.000
89	A	193	ASP	-1	-0.797	-0.882	11.091	0.416	0.416	0.000	0.000	0.000	0.000
90	A	194	LYS	1	0.829	0.918	8.462	-0.821	-0.821	0.000	0.000	0.000	0.000
91	A	195	ARG	1	0.902	0.959	7.922	2.328	2.328	0.000	0.000	0.000	0.000
92	A	196	ILE	0	0.025	0.030	10.275	-0.110	-0.110	0.000	0.000	0.000	0.000
93	A	197	TYR	0	-0.019	-0.008	6.390	-0.099	-0.099	0.000	0.000	0.000	0.000
94	A	198	GLN	0	0.036	0.010	13.072	0.115	0.115	0.000	0.000	0.000	0.000
95	A	199	PHE	0	0.030	-0.006	12.187	-0.102	-0.102	0.000	0.000	0.000	0.000
96	A	200	THR	0	-0.030	-0.021	18.321	0.092	0.092	0.000	0.000	0.000	0.000
97	A	201	ALA	0	0.000	0.009	21.384	-0.043	-0.043	0.000	0.000	0.000	0.000
98	A	202	ALA	0	-0.010	-0.007	22.283	0.018	0.018	0.000	0.000	0.000	0.000
99	A	203	SER	0	0.013	-0.011	24.941	0.037	0.037	0.000	0.000	0.000	0.000
100	A	204	PRO	0	0.079	0.029	25.497	-0.024	-0.024	0.000	0.000	0.000	0.000
101	A	205	LYS	1	0.921	0.960	25.870	0.264	0.264	0.000	0.000	0.000	0.000
102	A	206	ASP	-1	-0.815	-0.905	21.648	-0.488	-0.488	0.000	0.000	0.000	0.000
103	A	207	ALA	0	-0.018	-0.017	21.334	-0.031	-0.031	0.000	0.000	0.000	0.000
104	A	208	GLU	-1	-0.811	-0.930	21.035	-0.240	-0.240	0.000	0.000	0.000	0.000
105	A	209	GLU	-1	-0.867	-0.901	21.643	-0.305	-0.305	0.000	0.000	0.000	0.000
106	A	210	TRP	0	-0.064	-0.029	13.847	-0.030	-0.030	0.000	0.000	0.000	0.000
107	A	211	VAL	0	-0.012	-0.005	17.397	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	212	GLN	0	0.006	0.005	18.807	0.052	0.052	0.000	0.000	0.000	0.000
109	A	213	GLN	0	0.000	-0.006	16.629	0.085	0.085	0.000	0.000	0.000	0.000
110	A	214	LEU	0	-0.026	-0.023	12.137	0.009	0.009	0.000	0.000	0.000	0.000
111	A	215	LYS	1	0.867	0.920	15.444	0.167	0.167	0.000	0.000	0.000	0.000
112	A	216	PHE	0	-0.043	-0.002	18.027	0.072	0.072	0.000	0.000	0.000	0.000
113	A	217	ILE	0	-0.013	-0.016	12.353	0.045	0.045	0.000	0.000	0.000	0.000
114	A	218	LEU	0	-0.064	-0.024	12.279	0.088	0.088	0.000	0.000	0.000	0.000
115	A	219	GLN	0	-0.083	-0.020	15.393	0.113	0.113	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:105:GLN)