FMO DATABASE

FMODB ID: Q167Y

Calculation Name: 1UTY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UTY

Chain ID: A

ChEMBL ID:

UniProt ID: P23065

Base Structure: X-ray

Registration Date: 2023-06-20

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	153
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1391107.718086
FMO2-HF: Nuclear repulsion	1329144.693894
FMO2-HF: Total energy	-61963.024192
FMO2-MP2: Total energy	-62138.867603

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:8:PHE)

Summations of interaction energy for fragment #1(A:8:PHE)

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.
-23.96	-20.747	16.874	-7.443	-12.646	0.031

Interaction energy analysis for fragmet #1(A:8:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.058 / q_NPA : 0.023

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	10	LYS	1	0.825	0.929	2.175	-14.373	-14.294	14.833	-5.315	-9.598	0.058
4	A	11	ASN	0	-0.010	-0.032	6.760	-0.281	-0.281	0.000	0.000	0.000	0.000
5	A	12	ILE	0	0.022	0.024	9.718	0.046	0.046	0.000	0.000	0.000	0.000
6	A	13	PHE	0	0.014	0.005	12.484	0.016	0.016	0.000	0.000	0.000	0.000
7	A	14	VAL	0	0.032	0.016	16.631	-0.008	-0.008	0.000	0.000	0.000	0.000
8	A	15	LEU	0	-0.002	-0.002	19.340	0.025	0.025	0.000	0.000	0.000	0.000
9	A	16	ASP	-1	-0.663	-0.797	22.580	-0.144	-0.144	0.000	0.000	0.000	0.000
10	A	17	VAL	0	0.033	0.007	25.329	0.009	0.009	0.000	0.000	0.000	0.000
11	A	18	THR	0	-0.033	-0.026	28.558	0.010	0.010	0.000	0.000	0.000	0.000
12	A	19	ALA	0	-0.036	0.001	28.138	0.007	0.007	0.000	0.000	0.000	0.000
13	A	20	LYS	1	0.853	0.907	28.034	0.104	0.104	0.000	0.000	0.000	0.000
14	A	21	THR	0	-0.017	-0.015	22.920	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	22	LEU	0	0.043	0.019	23.222	0.013	0.013	0.000	0.000	0.000	0.000
16	A	23	CYS	0	-0.007	-0.003	19.927	0.006	0.006	0.000	0.000	0.000	0.000
17	A	24	GLY	0	0.045	0.025	22.793	0.015	0.015	0.000	0.000	0.000	0.000
18	A	25	ALA	0	-0.017	-0.010	25.598	0.014	0.014	0.000	0.000	0.000	0.000
19	A	26	ILE	0	0.020	0.003	24.535	0.012	0.012	0.000	0.000	0.000	0.000
20	A	27	ALA	0	-0.002	0.005	23.765	0.013	0.013	0.000	0.000	0.000	0.000
21	A	28	LYS	1	0.927	0.963	25.572	0.081	0.081	0.000	0.000	0.000	0.000
22	A	29	LEU	0	-0.020	-0.002	29.083	0.007	0.007	0.000	0.000	0.000	0.000
23	A	30	SER	0	-0.017	-0.011	26.578	0.009	0.009	0.000	0.000	0.000	0.000
24	A	31	SER	0	-0.050	-0.024	28.474	0.008	0.008	0.000	0.000	0.000	0.000
25	A	32	GLN	0	-0.083	-0.043	24.197	0.011	0.011	0.000	0.000	0.000	0.000
26	A	33	PRO	0	-0.035	-0.007	23.841	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	34	TYR	0	-0.006	-0.005	19.821	-0.016	-0.016	0.000	0.000	0.000	0.000
28	A	35	CYS	0	-0.011	-0.005	19.018	0.017	0.017	0.000	0.000	0.000	0.000
29	A	36	GLN	0	-0.106	-0.052	12.828	-0.017	-0.017	0.000	0.000	0.000	0.000
30	A	37	ILE	0	0.023	0.007	12.988	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	38	LYS	1	0.841	0.927	9.018	-0.118	-0.118	0.000	0.000	0.000	0.000
32	A	39	ILE	0	0.060	0.029	7.267	0.040	0.040	0.000	0.000	0.000	0.000
33	A	40	GLY	0	0.080	0.020	4.964	-0.567	-0.567	0.000	0.000	0.000	0.000
34	A	41	ARG	1	0.950	0.981	5.435	-0.633	-0.633	0.000	0.000	0.000	0.000
35	A	42	VAL	0	-0.011	-0.001	7.328	0.083	0.083	0.000	0.000	0.000	0.000
36	A	43	VAL	0	0.008	0.016	9.080	-0.109	-0.109	0.000	0.000	0.000	0.000
37	A	44	ALA	0	-0.037	-0.023	11.587	0.082	0.082	0.000	0.000	0.000	0.000
38	A	45	PHE	0	0.040	0.017	14.481	-0.046	-0.046	0.000	0.000	0.000	0.000
39	A	46	LYS	1	0.943	0.971	17.442	-0.017	-0.017	0.000	0.000	0.000	0.000
40	A	47	PRO	0	0.040	0.036	19.452	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	48	VAL	0	-0.053	-0.032	17.894	0.020	0.020	0.000	0.000	0.000	0.000
42	A	49	LYS	1	0.972	0.971	21.224	-0.054	-0.054	0.000	0.000	0.000	0.000
43	A	50	ASN	0	-0.079	-0.061	18.077	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	51	PRO	0	0.031	0.032	15.514	0.006	0.006	0.000	0.000	0.000	0.000
45	A	52	GLU	-1	-0.772	-0.872	12.385	0.204	0.204	0.000	0.000	0.000	0.000
46	A	53	PRO	0	0.033	-0.004	12.220	-0.018	-0.018	0.000	0.000	0.000	0.000
47	A	54	LYS	1	0.767	0.871	7.215	0.189	0.189	0.000	0.000	0.000	0.000
48	A	55	GLY	0	0.004	0.024	9.202	0.086	0.086	0.000	0.000	0.000	0.000
49	A	56	TYR	0	-0.061	-0.061	6.772	0.118	0.118	0.000	0.000	0.000	0.000
50	A	57	VAL	0	-0.006	-0.012	13.165	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	58	LEU	0	0.028	0.024	15.362	-0.021	-0.021	0.000	0.000	0.000	0.000
52	A	59	ASN	0	0.016	0.012	17.662	0.011	0.011	0.000	0.000	0.000	0.000
53	A	60	VAL	0	0.023	0.011	20.356	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	61	PRO	0	-0.040	-0.011	23.118	0.017	0.017	0.000	0.000	0.000	0.000
55	A	62	GLY	0	0.023	0.009	25.317	0.014	0.014	0.000	0.000	0.000	0.000
56	A	63	PRO	0	-0.055	-0.021	24.277	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	64	GLY	0	0.028	0.001	22.969	0.009	0.009	0.000	0.000	0.000	0.000
58	A	65	ALA	0	0.038	0.028	19.820	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	66	TYR	0	-0.058	-0.038	17.323	0.005	0.005	0.000	0.000	0.000	0.000
60	A	67	ARG	1	0.801	0.862	12.686	0.665	0.665	0.000	0.000	0.000	0.000
61	A	68	ILE	0	0.011	0.020	10.612	0.034	0.034	0.000	0.000	0.000	0.000
62	A	69	GLN	0	-0.022	-0.019	10.424	-0.089	-0.089	0.000	0.000	0.000	0.000
63	A	70	ASP	-1	-0.741	-0.855	7.177	-0.571	-0.571	0.000	0.000	0.000	0.000
64	A	71	GLY	0	0.000	0.015	6.981	-0.301	-0.301	0.000	0.000	0.000	0.000
65	A	72	GLN	0	-0.043	-0.046	3.288	1.067	1.426	0.004	-0.087	-0.276	0.000
66	A	73	ASP	-1	-0.816	-0.866	2.431	-9.080	-6.370	2.038	-2.037	-2.712	-0.027
67	A	74	ILE	0	-0.009	-0.017	5.222	0.757	0.822	-0.001	-0.004	-0.060	0.000
68	A	75	ILE	0	-0.024	-0.009	7.221	-0.158	-0.158	0.000	0.000	0.000	0.000
69	A	76	SER	0	-0.004	0.016	9.408	0.168	0.168	0.000	0.000	0.000	0.000
70	A	77	LEU	0	-0.022	-0.026	12.750	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	78	MET	0	0.002	0.059	15.539	0.034	0.034	0.000	0.000	0.000	0.000
72	A	79	LEU	0	-0.025	-0.014	17.901	0.017	0.017	0.000	0.000	0.000	0.000
73	A	80	THR	0	0.035	-0.004	21.315	0.016	0.016	0.000	0.000	0.000	0.000
74	A	81	PRO	0	0.022	-0.007	24.905	0.003	0.003	0.000	0.000	0.000	0.000
75	A	82	HIS	0	-0.006	0.001	27.097	0.011	0.011	0.000	0.000	0.000	0.000
76	A	83	GLY	0	0.025	0.014	23.521	0.008	0.008	0.000	0.000	0.000	0.000
77	A	84	VAL	0	-0.050	-0.018	17.608	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	85	GLU	-1	-0.809	-0.869	16.893	-0.308	-0.308	0.000	0.000	0.000	0.000
79	A	86	ALA	0	-0.018	-0.020	12.762	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	87	THR	0	0.033	0.025	10.460	-0.102	-0.102	0.000	0.000	0.000	0.000
81	A	88	THR	0	-0.025	-0.022	4.859	0.138	0.138	0.000	0.000	0.000	0.000
82	A	89	GLU	-1	-0.928	-0.950	6.315	-1.679	-1.679	0.000	0.000	0.000	0.000
83	A	90	ARG	1	0.853	0.923	8.926	0.904	0.904	0.000	0.000	0.000	0.000
84	A	91	TRP	0	0.022	-0.012	12.106	0.008	0.008	0.000	0.000	0.000	0.000
85	A	92	GLU	-1	-0.818	-0.888	14.354	-0.647	-0.647	0.000	0.000	0.000	0.000
86	A	93	GLU	-1	-0.805	-0.887	17.580	-0.298	-0.298	0.000	0.000	0.000	0.000
87	A	94	TRP	0	-0.034	-0.023	18.872	0.053	0.053	0.000	0.000	0.000	0.000
88	A	95	LYS	1	0.838	0.937	19.592	0.188	0.188	0.000	0.000	0.000	0.000
89	A	96	PHE	0	-0.014	-0.027	16.845	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	97	GLU	-1	-0.728	-0.860	19.314	-0.272	-0.272	0.000	0.000	0.000	0.000
91	A	98	GLY	0	0.032	0.013	16.755	-0.036	-0.036	0.000	0.000	0.000	0.000
92	A	99	VAL	0	-0.044	-0.019	15.588	0.027	0.027	0.000	0.000	0.000	0.000
93	A	100	SER	0	0.017	0.005	14.661	-0.067	-0.067	0.000	0.000	0.000	0.000
94	A	101	VAL	0	0.001	-0.005	10.534	0.061	0.061	0.000	0.000	0.000	0.000
95	A	102	THR	0	-0.032	-0.012	13.900	0.010	0.010	0.000	0.000	0.000	0.000
96	A	103	PRO	0	-0.021	-0.008	13.159	0.029	0.029	0.000	0.000	0.000	0.000
97	A	104	MET	0	-0.008	-0.001	14.980	0.013	0.013	0.000	0.000	0.000	0.000
98	A	105	ALA	0	0.023	0.020	16.286	0.017	0.017	0.000	0.000	0.000	0.000
99	A	106	THR	0	-0.046	-0.038	17.533	0.002	0.002	0.000	0.000	0.000	0.000
100	A	107	ARG	1	0.896	0.928	19.601	-0.036	-0.036	0.000	0.000	0.000	0.000
101	A	108	VAL	0	-0.006	0.005	16.868	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	109	GLN	0	0.045	0.018	20.019	0.006	0.006	0.000	0.000	0.000	0.000
103	A	110	TYR	0	0.000	0.000	11.900	0.010	0.010	0.000	0.000	0.000	0.000
104	A	111	ASN	0	-0.005	-0.005	14.945	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	112	GLY	0	0.025	0.022	18.516	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	113	VAL	0	0.009	0.008	20.779	-0.018	-0.018	0.000	0.000	0.000	0.000
107	A	114	MET	0	-0.028	-0.008	20.703	0.006	0.006	0.000	0.000	0.000	0.000
108	A	115	VAL	0	-0.010	-0.004	17.363	0.001	0.001	0.000	0.000	0.000	0.000
109	A	116	ASP	-1	-0.822	-0.901	19.042	0.042	0.042	0.000	0.000	0.000	0.000
110	A	117	ALA	0	-0.012	-0.014	15.112	0.028	0.028	0.000	0.000	0.000	0.000
111	A	118	GLU	-1	-0.782	-0.859	9.964	-0.220	-0.220	0.000	0.000	0.000	0.000
112	A	119	ILE	0	-0.037	-0.015	13.026	0.055	0.055	0.000	0.000	0.000	0.000
113	A	120	LYS	1	0.854	0.908	7.630	0.548	0.548	0.000	0.000	0.000	0.000
114	A	121	TYR	0	0.023	0.017	13.620	0.002	0.002	0.000	0.000	0.000	0.000
115	A	122	CYS	0	-0.011	-0.003	13.876	-0.058	-0.058	0.000	0.000	0.000	0.000
116	A	123	LYS	1	0.821	0.904	16.600	0.193	0.193	0.000	0.000	0.000	0.000
117	A	124	GLY	0	0.076	0.044	20.128	-0.024	-0.024	0.000	0.000	0.000	0.000
118	A	125	MET	0	-0.100	-0.082	21.159	0.031	0.031	0.000	0.000	0.000	0.000
119	A	126	GLY	0	0.018	0.014	23.661	0.017	0.017	0.000	0.000	0.000	0.000
120	A	127	ILE	0	-0.055	-0.026	24.556	0.011	0.011	0.000	0.000	0.000	0.000
121	A	128	VAL	0	-0.012	0.004	22.391	0.003	0.003	0.000	0.000	0.000	0.000
122	A	129	GLN	0	0.017	0.008	23.749	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	130	PRO	0	-0.018	-0.025	22.750	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	131	TYR	0	-0.048	-0.069	20.878	0.028	0.028	0.000	0.000	0.000	0.000
125	A	132	MET	0	0.027	0.037	23.975	0.019	0.019	0.000	0.000	0.000	0.000
126	A	133	ARG	1	0.825	0.856	23.855	0.152	0.152	0.000	0.000	0.000	0.000
127	A	134	ASN	0	-0.086	-0.041	20.243	0.021	0.021	0.000	0.000	0.000	0.000
128	A	135	ASP	-1	-0.825	-0.886	23.533	-0.204	-0.204	0.000	0.000	0.000	0.000
129	A	136	PHE	0	-0.023	-0.017	26.920	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	137	ASP	-1	-0.768	-0.847	30.445	-0.144	-0.144	0.000	0.000	0.000	0.000
131	A	138	ARG	1	0.828	0.876	33.661	0.123	0.123	0.000	0.000	0.000	0.000
132	A	139	ASN	0	0.017	0.008	36.442	0.004	0.004	0.000	0.000	0.000	0.000
133	A	140	GLU	-1	-0.852	-0.926	30.602	-0.183	-0.183	0.000	0.000	0.000	0.000
134	A	141	MET	0	-0.074	-0.026	32.916	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	142	PRO	0	0.059	0.051	31.356	0.009	0.009	0.000	0.000	0.000	0.000
136	A	143	ASP	-1	-0.859	-0.915	34.593	-0.121	-0.121	0.000	0.000	0.000	0.000
137	A	144	LEU	0	-0.018	-0.017	32.078	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	145	PRO	0	0.018	-0.006	36.693	0.004	0.004	0.000	0.000	0.000	0.000
139	A	146	GLY	0	0.016	0.015	37.524	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	147	VAL	0	-0.039	-0.009	33.618	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	148	MET	0	0.000	-0.002	36.697	0.001	0.001	0.000	0.000	0.000	0.000
142	A	149	ARG	1	0.785	0.871	35.440	0.127	0.127	0.000	0.000	0.000	0.000
143	A	150	SER	0	0.005	0.005	34.825	0.008	0.008	0.000	0.000	0.000	0.000
144	A	151	ASN	0	0.023	0.009	36.857	0.000	0.000	0.000	0.000	0.000	0.000
145	A	152	TYR	0	0.014	0.020	34.046	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	153	ASP	-1	-0.770	-0.869	30.882	-0.175	-0.175	0.000	0.000	0.000	0.000
147	A	154	ILE	0	-0.008	-0.022	26.027	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	155	ARG	1	0.796	0.861	26.833	0.179	0.179	0.000	0.000	0.000	0.000
149	A	156	GLU	-1	-0.825	-0.902	28.236	-0.118	-0.118	0.000	0.000	0.000	0.000
150	A	157	LEU	0	0.006	0.010	29.874	0.007	0.007	0.000	0.000	0.000	0.000
151	A	158	ARG	1	0.871	0.952	21.639	0.262	0.262	0.000	0.000	0.000	0.000
152	A	159	GLN	0	-0.028	-0.009	28.201	0.006	0.006	0.000	0.000	0.000	0.000
153	A	160	LYS	1	0.945	0.971	28.562	0.100	0.100	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:PHE)