FMO DATABASE

FMODB ID: QV78Y

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	OptHSide
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	-1023449.750305
FMO2-HF: Nuclear repulsion	975683.669404
FMO2-HF: Total energy	-47766.080901
FMO2-MP2: Total energy	-47904.90912

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.
-7.28	-0.911	5.989	-5.311	-7.048	-0.023

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 : -0.037

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	-0.013	0.002	3.803	-1.266	0.606	0.005	-0.810	-1.068	-0.002
4	A	108	PRO	0	-0.029	-0.014	6.703	-0.463	-0.463	0.000	0.000	0.000	0.000
5	A	109	ILE	0	0.044	0.040	6.172	0.408	0.408	0.000	0.000	0.000	0.000
6	A	110	ALA	0	0.005	0.010	9.628	-0.193	-0.193	0.000	0.000	0.000	0.000
7	A	111	ALA	0	-0.015	-0.009	11.812	-0.022	-0.022	0.000	0.000	0.000	0.000
8	A	112	GLN	0	-0.015	-0.027	13.116	-0.030	-0.030	0.000	0.000	0.000	0.000
9	A	113	ASP	-1	-0.919	-0.959	12.706	-0.328	-0.328	0.000	0.000	0.000	0.000
10	A	114	LEU	0	-0.031	0.012	7.589	0.046	0.046	0.000	0.000	0.000	0.000
11	A	115	PRO	0	0.005	0.004	8.518	0.153	0.153	0.000	0.000	0.000	0.000
12	A	116	PHE	0	-0.036	-0.029	10.464	-0.094	-0.094	0.000	0.000	0.000	0.000
13	A	117	VAL	0	0.010	0.012	11.791	-0.036	-0.036	0.000	0.000	0.000	0.000
14	A	118	ILE	0	0.013	0.024	12.728	0.060	0.060	0.000	0.000	0.000	0.000
15	A	119	LYS	1	0.838	0.911	13.940	0.425	0.425	0.000	0.000	0.000	0.000
16	A	120	ALA	0	0.029	0.008	14.076	-0.120	-0.120	0.000	0.000	0.000	0.000
17	A	121	GLY	0	-0.001	0.011	15.907	0.095	0.095	0.000	0.000	0.000	0.000
18	A	122	TYR	0	-0.079	-0.053	16.937	-0.105	-0.105	0.000	0.000	0.000	0.000
19	A	123	LEU	0	0.012	0.015	15.404	0.047	0.047	0.000	0.000	0.000	0.000
20	A	124	GLU	-1	-0.843	-0.909	18.372	-0.511	-0.511	0.000	0.000	0.000	0.000
21	A	125	LYS	1	0.935	0.966	12.734	1.318	1.318	0.000	0.000	0.000	0.000
22	A	126	ARG	1	0.814	0.896	17.039	0.602	0.602	0.000	0.000	0.000	0.000
23	A	127	ARG	1	0.880	0.939	16.645	0.612	0.612	0.000	0.000	0.000	0.000
24	A	128	LYS	1	0.859	0.930	13.659	1.012	1.012	0.000	0.000	0.000	0.000
25	A	129	ASP	-1	-0.827	-0.918	16.176	-0.802	-0.802	0.000	0.000	0.000	0.000
26	A	130	HIS	0	0.061	0.017	19.503	-0.034	-0.034	0.000	0.000	0.000	0.000
27	A	131	SER	0	-0.005	0.014	23.333	0.044	0.044	0.000	0.000	0.000	0.000
28	A	132	PHE	0	-0.034	-0.023	22.029	-0.029	-0.029	0.000	0.000	0.000	0.000
29	A	133	LEU	0	0.038	0.009	24.942	0.011	0.011	0.000	0.000	0.000	0.000
30	A	134	GLY	0	0.015	0.023	27.047	-0.017	-0.017	0.000	0.000	0.000	0.000
31	A	135	PHE	0	-0.041	-0.028	22.501	0.001	0.001	0.000	0.000	0.000	0.000
32	A	136	GLU	-1	-0.785	-0.856	22.177	-0.569	-0.569	0.000	0.000	0.000	0.000
33	A	137	TRP	0	-0.009	-0.009	19.809	-0.084	-0.084	0.000	0.000	0.000	0.000
34	A	138	GLN	0	-0.039	-0.025	18.042	-0.041	-0.041	0.000	0.000	0.000	0.000
35	A	139	LYS	1	0.915	0.960	18.550	0.445	0.445	0.000	0.000	0.000	0.000
36	A	140	ARG	1	0.910	0.948	14.342	0.923	0.923	0.000	0.000	0.000	0.000
37	A	141	TRP	0	0.054	0.046	12.575	0.035	0.035	0.000	0.000	0.000	0.000
38	A	142	CYS	0	-0.045	-0.015	12.275	-0.223	-0.223	0.000	0.000	0.000	0.000
39	A	143	ALA	0	0.056	0.015	10.906	0.186	0.186	0.000	0.000	0.000	0.000
40	A	144	LEU	0	-0.005	0.005	9.102	-0.315	-0.315	0.000	0.000	0.000	0.000
41	A	145	SER	0	-0.051	-0.031	6.785	0.217	0.217	0.000	0.000	0.000	0.000
42	A	146	LYS	1	1.004	0.985	7.223	-0.606	-0.606	0.000	0.000	0.000	0.000
43	A	147	THR	0	0.062	0.039	6.754	-0.115	-0.115	0.000	0.000	0.000	0.000
44	A	148	VAL	0	0.001	0.008	2.550	-1.380	-0.310	1.012	-0.644	-1.437	0.002
45	A	149	PHE	0	-0.006	0.009	5.316	0.390	0.428	-0.001	-0.004	-0.033	0.000
46	A	150	TYR	0	0.064	0.007	3.105	-1.027	-0.181	0.028	-0.387	-0.487	-0.003
47	A	151	TYR	0	-0.021	-0.020	7.746	0.706	0.706	0.000	0.000	0.000	0.000
48	A	152	TYR	0	-0.017	-0.018	9.710	-0.209	-0.209	0.000	0.000	0.000	0.000
49	A	153	GLY	0	-0.055	-0.026	13.011	0.081	0.081	0.000	0.000	0.000	0.000
50	A	154	SER	0	-0.014	-0.021	16.540	0.095	0.095	0.000	0.000	0.000	0.000
51	A	155	ASP	-1	-0.836	-0.923	16.296	-0.582	-0.582	0.000	0.000	0.000	0.000
52	A	156	LYS	1	0.910	0.964	17.341	0.423	0.423	0.000	0.000	0.000	0.000
53	A	157	ASP	-1	-0.803	-0.878	14.839	-0.842	-0.842	0.000	0.000	0.000	0.000
54	A	158	LYS	1	0.963	0.964	15.141	0.428	0.428	0.000	0.000	0.000	0.000
55	A	159	GLN	0	0.037	0.018	10.954	0.131	0.131	0.000	0.000	0.000	0.000
56	A	160	GLN	0	-0.027	0.001	5.281	1.156	1.156	0.000	0.000	0.000	0.000
57	A	161	LYS	1	0.778	0.869	9.843	1.208	1.208	0.000	0.000	0.000	0.000
58	A	162	GLY	0	0.030	0.016	7.120	0.009	0.009	0.000	0.000	0.000	0.000
59	A	163	GLU	-1	-0.885	-0.941	2.114	-10.061	-9.000	4.728	-3.060	-2.729	-0.020
60	A	164	PHE	0	-0.059	-0.023	3.084	-1.430	-0.931	0.047	-0.142	-0.404	0.000
61	A	165	ALA	0	0.043	0.029	2.771	-0.315	0.606	0.170	-0.247	-0.845	0.000
62	A	166	ILE	0	-0.017	-0.024	4.488	-0.133	-0.071	0.000	-0.017	-0.045	0.000
63	A	167	ASP	-1	-0.841	-0.928	6.754	1.612	1.612	0.000	0.000	0.000	0.000
64	A	168	GLY	0	-0.006	-0.007	8.877	-0.156	-0.156	0.000	0.000	0.000	0.000
65	A	169	TYR	0	-0.138	-0.056	7.081	-0.317	-0.317	0.000	0.000	0.000	0.000
66	A	170	ASP	-1	-0.794	-0.892	12.406	-0.111	-0.111	0.000	0.000	0.000	0.000
67	A	171	VAL	0	-0.076	-0.054	14.793	-0.142	-0.142	0.000	0.000	0.000	0.000
68	A	172	ARG	1	0.865	0.922	16.947	0.450	0.450	0.000	0.000	0.000	0.000
69	A	173	MET	0	0.084	0.048	20.067	-0.075	-0.075	0.000	0.000	0.000	0.000
70	A	174	ASN	0	-0.012	-0.014	21.459	0.041	0.041	0.000	0.000	0.000	0.000
71	A	175	ASN	0	0.004	0.011	23.623	-0.027	-0.027	0.000	0.000	0.000	0.000
72	A	176	THR	0	-0.003	-0.025	25.046	0.009	0.009	0.000	0.000	0.000	0.000
73	A	177	LEU	0	-0.124	-0.047	20.305	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	178	ARG	1	0.872	0.903	24.274	0.423	0.423	0.000	0.000	0.000	0.000
75	A	179	LYS	1	0.988	0.980	27.079	0.297	0.297	0.000	0.000	0.000	0.000
76	A	180	ASP	-1	-0.812	-0.888	29.205	-0.330	-0.330	0.000	0.000	0.000	0.000
77	A	181	GLY	0	0.029	-0.001	31.313	0.000	0.000	0.000	0.000	0.000	0.000
78	A	182	LYS	1	0.897	0.949	25.499	0.420	0.420	0.000	0.000	0.000	0.000
79	A	183	LYS	1	0.930	0.982	26.929	0.233	0.233	0.000	0.000	0.000	0.000
80	A	184	ASP	-1	-0.872	-0.934	26.683	-0.290	-0.290	0.000	0.000	0.000	0.000
81	A	185	CYS	0	-0.049	-0.022	25.034	0.008	0.008	0.000	0.000	0.000	0.000
82	A	186	CYS	0	-0.080	-0.020	22.374	-0.033	-0.033	0.000	0.000	0.000	0.000
83	A	187	PHE	0	0.044	0.019	15.744	0.034	0.034	0.000	0.000	0.000	0.000
84	A	188	GLU	-1	-0.801	-0.883	16.601	-0.590	-0.590	0.000	0.000	0.000	0.000
85	A	189	ILE	0	-0.005	0.006	11.090	0.067	0.067	0.000	0.000	0.000	0.000
86	A	190	CYS	0	-0.079	-0.053	13.284	-0.123	-0.123	0.000	0.000	0.000	0.000
87	A	191	ALA	0	0.115	0.044	11.902	0.078	0.078	0.000	0.000	0.000	0.000
88	A	192	PRO	0	-0.035	-0.010	13.899	-0.090	-0.090	0.000	0.000	0.000	0.000
89	A	193	ASP	-1	-0.829	-0.913	10.864	-0.411	-0.411	0.000	0.000	0.000	0.000
90	A	194	LYS	1	0.820	0.932	7.507	0.143	0.143	0.000	0.000	0.000	0.000
91	A	195	ARG	1	0.954	0.981	8.522	2.372	2.372	0.000	0.000	0.000	0.000
92	A	196	ILE	0	0.022	0.028	10.346	-0.106	-0.106	0.000	0.000	0.000	0.000
93	A	197	TYR	0	-0.050	-0.022	6.849	0.056	0.056	0.000	0.000	0.000	0.000
94	A	198	GLN	0	0.051	0.011	13.148	0.129	0.129	0.000	0.000	0.000	0.000
95	A	199	PHE	0	0.043	0.001	12.186	-0.068	-0.068	0.000	0.000	0.000	0.000
96	A	200	THR	0	-0.056	-0.019	18.324	0.084	0.084	0.000	0.000	0.000	0.000
97	A	201	ALA	0	0.000	0.007	21.149	-0.038	-0.038	0.000	0.000	0.000	0.000
98	A	202	ALA	0	-0.040	-0.022	22.328	0.019	0.019	0.000	0.000	0.000	0.000
99	A	203	SER	0	0.048	0.007	25.336	0.031	0.031	0.000	0.000	0.000	0.000
100	A	204	PRO	0	0.094	0.038	25.921	-0.022	-0.022	0.000	0.000	0.000	0.000
101	A	205	LYS	1	0.921	0.970	26.421	0.223	0.223	0.000	0.000	0.000	0.000
102	A	206	ASP	-1	-0.839	-0.938	22.239	-0.420	-0.420	0.000	0.000	0.000	0.000
103	A	207	ALA	0	-0.007	-0.003	21.655	-0.030	-0.030	0.000	0.000	0.000	0.000
104	A	208	GLU	-1	-0.860	-0.951	21.632	-0.270	-0.270	0.000	0.000	0.000	0.000
105	A	209	GLU	-1	-0.888	-0.911	21.823	-0.259	-0.259	0.000	0.000	0.000	0.000
106	A	210	TRP	0	-0.014	-0.022	13.986	-0.015	-0.015	0.000	0.000	0.000	0.000
107	A	211	VAL	0	-0.023	0.002	17.525	-0.023	-0.023	0.000	0.000	0.000	0.000
108	A	212	GLN	0	0.030	0.012	18.896	0.032	0.032	0.000	0.000	0.000	0.000
109	A	213	GLN	0	-0.016	-0.015	16.102	0.070	0.070	0.000	0.000	0.000	0.000
110	A	214	LEU	0	-0.020	-0.035	12.440	0.009	0.009	0.000	0.000	0.000	0.000
111	A	215	LYS	1	0.914	0.959	15.046	0.252	0.252	0.000	0.000	0.000	0.000
112	A	216	PHE	0	-0.071	-0.009	17.827	0.065	0.065	0.000	0.000	0.000	0.000
113	A	217	ILE	0	-0.019	-0.025	12.159	0.052	0.052	0.000	0.000	0.000	0.000
114	A	218	LEU	0	-0.058	-0.014	12.228	0.076	0.076	0.000	0.000	0.000	0.000
115	A	219	GLN	0	-0.042	0.009	15.142	0.107	0.107	0.000	0.000	0.000	0.000

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