FMO DATABASE

FMODB ID: 1671Z

Calculation Name: 5TU8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5TU8

Chain ID: A

ChEMBL ID:

UniProt ID: Q5HKE8

Base Structure: X-ray

Registration Date: 2023-09-26

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	132
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-803787.992923
FMO2-HF: Nuclear repulsion	754226.895673
FMO2-HF: Total energy	-49561.097249
FMO2-MP2: Total energy	-49708.446907

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:14:PHE)

Summations of interaction energy for fragment #1(A:14: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.
-21.128	-9.307	16.699	-9.962	-18.56	0.002

Interaction energy analysis for fragmet #1(A:14:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : -0.003

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	16	LYS	1	0.852	0.906	2.204	-4.108	1.278	2.955	-3.496	-4.845	-0.002
4	A	17	LYS	1	0.838	0.918	4.570	3.188	3.310	-0.001	-0.018	-0.103	0.000
5	A	18	ARG	1	0.782	0.853	8.018	0.805	0.805	0.000	0.000	0.000	0.000
6	A	19	GLU	-1	-0.810	-0.874	11.021	-0.503	-0.503	0.000	0.000	0.000	0.000
7	A	20	PHE	0	0.054	0.029	14.130	0.047	0.047	0.000	0.000	0.000	0.000
8	A	21	ASN	0	-0.033	-0.040	17.281	0.029	0.029	0.000	0.000	0.000	0.000
9	A	22	PRO	0	0.003	-0.003	18.958	0.011	0.011	0.000	0.000	0.000	0.000
10	A	23	ASP	-1	-0.848	-0.912	19.906	-0.133	-0.133	0.000	0.000	0.000	0.000
11	A	24	LEU	0	-0.115	-0.026	15.808	0.022	0.022	0.000	0.000	0.000	0.000
12	A	25	LYS	1	0.865	0.905	20.531	0.101	0.101	0.000	0.000	0.000	0.000
13	A	26	PRO	0	0.012	-0.018	21.253	-0.021	-0.021	0.000	0.000	0.000	0.000
14	A	27	GLY	0	-0.022	0.005	19.919	0.016	0.016	0.000	0.000	0.000	0.000
15	A	28	GLU	-1	-0.860	-0.894	17.893	-0.127	-0.127	0.000	0.000	0.000	0.000
16	A	29	GLU	-1	-0.783	-0.876	11.334	-0.673	-0.673	0.000	0.000	0.000	0.000
17	A	30	ARG	1	0.736	0.841	13.076	0.242	0.242	0.000	0.000	0.000	0.000
18	A	31	VAL	0	-0.028	-0.017	7.324	-0.086	-0.086	0.000	0.000	0.000	0.000
19	A	32	LYS	1	0.824	0.912	9.887	0.546	0.546	0.000	0.000	0.000	0.000
20	A	33	GLN	0	-0.045	-0.034	6.593	0.274	0.274	0.000	0.000	0.000	0.000
21	A	34	LYS	1	0.821	0.909	2.401	-14.151	-14.245	6.461	-2.354	-4.014	0.034
22	A	35	GLY	0	-0.015	-0.006	2.617	-0.279	1.993	3.341	-1.290	-4.324	0.005
23	A	71	ASP	-1	-0.919	-0.979	2.661	-2.305	-1.719	0.252	-0.281	-0.558	-0.001
24	A	72	GLU	-1	-0.776	-0.856	2.448	-2.522	0.961	3.691	-2.510	-4.663	-0.034
25	A	73	ILE	0	0.001	0.002	4.308	-0.567	-0.501	0.000	-0.013	-0.053	0.000
26	A	74	THR	0	-0.022	-0.016	7.384	0.312	0.312	0.000	0.000	0.000	0.000
27	A	75	GLU	-1	-0.757	-0.843	9.546	-0.284	-0.284	0.000	0.000	0.000	0.000
28	A	76	TYR	0	-0.069	-0.079	13.350	-0.014	-0.014	0.000	0.000	0.000	0.000
29	A	77	GLY	0	0.069	0.037	15.791	0.012	0.012	0.000	0.000	0.000	0.000
30	A	78	GLY	0	0.004	-0.012	19.573	-0.028	-0.028	0.000	0.000	0.000	0.000
31	A	79	GLU	-1	-0.848	-0.916	22.422	-0.269	-0.269	0.000	0.000	0.000	0.000
32	A	80	GLU	-1	-0.839	-0.913	24.703	-0.123	-0.123	0.000	0.000	0.000	0.000
33	A	81	ILE	0	-0.041	-0.006	27.881	0.002	0.002	0.000	0.000	0.000	0.000
34	A	82	LYS	1	0.821	0.882	29.777	0.144	0.144	0.000	0.000	0.000	0.000
35	A	83	PRO	0	0.014	0.009	33.710	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	84	GLY	0	0.031	0.036	36.994	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	85	HIS	0	-0.039	-0.037	40.130	0.000	0.000	0.000	0.000	0.000	0.000
38	A	86	LYS	1	0.836	0.917	43.480	0.063	0.063	0.000	0.000	0.000	0.000
39	A	87	ASP	-1	-0.811	-0.886	46.802	-0.053	-0.053	0.000	0.000	0.000	0.000
40	A	88	GLU	-1	-0.849	-0.920	47.773	-0.054	-0.054	0.000	0.000	0.000	0.000
41	A	89	PHE	0	0.008	-0.015	51.699	0.002	0.002	0.000	0.000	0.000	0.000
42	A	90	ASP	-1	-0.814	-0.900	54.238	-0.035	-0.035	0.000	0.000	0.000	0.000
43	A	91	PRO	0	-0.038	-0.024	56.251	0.001	0.001	0.000	0.000	0.000	0.000
44	A	92	ASN	0	-0.085	-0.058	57.424	0.003	0.003	0.000	0.000	0.000	0.000
45	A	93	ALA	0	0.008	0.024	55.758	0.001	0.001	0.000	0.000	0.000	0.000
46	A	94	PRO	0	-0.005	-0.014	57.091	0.001	0.001	0.000	0.000	0.000	0.000
47	A	95	LYS	1	0.828	0.901	59.701	0.024	0.024	0.000	0.000	0.000	0.000
48	A	96	GLY	0	-0.049	-0.029	61.047	0.001	0.001	0.000	0.000	0.000	0.000
49	A	97	SER	0	-0.089	-0.047	56.335	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	98	GLN	0	0.031	0.007	50.715	0.000	0.000	0.000	0.000	0.000	0.000
51	A	99	GLU	-1	-0.975	-0.989	48.480	-0.039	-0.039	0.000	0.000	0.000	0.000
52	A	100	ASP	-1	-0.878	-0.928	45.292	-0.056	-0.056	0.000	0.000	0.000	0.000
53	A	101	VAL	0	-0.038	-0.011	42.779	0.001	0.001	0.000	0.000	0.000	0.000
54	A	102	PRO	0	0.018	0.014	39.369	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	103	GLY	0	0.070	0.044	38.709	0.002	0.002	0.000	0.000	0.000	0.000
56	A	104	LYS	1	0.734	0.839	34.177	0.071	0.071	0.000	0.000	0.000	0.000
57	A	105	PRO	0	0.018	0.021	30.242	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	106	GLY	0	0.029	0.021	31.257	0.004	0.004	0.000	0.000	0.000	0.000
59	A	107	VAL	0	-0.053	-0.035	25.148	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	108	LYS	1	0.810	0.912	24.862	0.268	0.268	0.000	0.000	0.000	0.000
61	A	109	ASN	0	0.036	0.006	22.277	-0.034	-0.034	0.000	0.000	0.000	0.000
62	A	110	PRO	0	-0.041	-0.021	19.816	0.010	0.010	0.000	0.000	0.000	0.000
63	A	111	ASP	-1	-0.851	-0.903	18.443	-0.485	-0.485	0.000	0.000	0.000	0.000
64	A	112	THR	0	-0.078	-0.067	21.671	0.005	0.005	0.000	0.000	0.000	0.000
65	A	113	GLY	0	-0.023	-0.014	25.078	0.018	0.018	0.000	0.000	0.000	0.000
66	A	114	GLU	-1	-0.876	-0.898	26.054	-0.217	-0.217	0.000	0.000	0.000	0.000
67	A	115	VAL	0	-0.005	-0.012	27.941	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	116	VAL	0	-0.003	0.014	25.047	0.006	0.006	0.000	0.000	0.000	0.000
69	A	117	THR	0	-0.057	-0.034	28.445	0.012	0.012	0.000	0.000	0.000	0.000
70	A	118	PRO	0	0.021	0.016	30.977	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	119	PRO	0	0.021	0.011	33.907	0.002	0.002	0.000	0.000	0.000	0.000
72	A	120	VAL	0	-0.068	-0.035	34.970	0.005	0.005	0.000	0.000	0.000	0.000
73	A	121	ASP	-1	-0.872	-0.949	38.090	-0.083	-0.083	0.000	0.000	0.000	0.000
74	A	122	ASP	-1	-0.822	-0.907	39.710	-0.075	-0.075	0.000	0.000	0.000	0.000
75	A	123	VAL	0	-0.073	-0.039	41.941	0.000	0.000	0.000	0.000	0.000	0.000
76	A	124	THR	0	0.008	0.003	45.459	0.001	0.001	0.000	0.000	0.000	0.000
77	A	125	LYS	1	0.868	0.944	48.447	0.046	0.046	0.000	0.000	0.000	0.000
78	A	126	TYR	0	-0.030	-0.042	51.499	0.002	0.002	0.000	0.000	0.000	0.000
79	A	127	GLY	0	0.039	0.026	55.165	0.000	0.000	0.000	0.000	0.000	0.000
80	A	128	PRO	0	-0.047	-0.007	58.214	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	129	VAL	0	0.022	0.001	60.836	0.001	0.001	0.000	0.000	0.000	0.000
82	A	130	ASP	-1	-0.806	-0.895	63.486	-0.025	-0.025	0.000	0.000	0.000	0.000
83	A	131	GLY	0	0.017	0.001	66.946	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	132	ASP	-1	-0.858	-0.907	69.011	-0.028	-0.028	0.000	0.000	0.000	0.000
85	A	133	SER	0	-0.031	-0.010	72.084	0.001	0.001	0.000	0.000	0.000	0.000
86	A	134	ILE	0	0.032	0.030	74.959	0.000	0.000	0.000	0.000	0.000	0.000
87	A	135	THR	0	-0.033	-0.020	77.534	0.001	0.001	0.000	0.000	0.000	0.000
88	A	136	SER	0	-0.020	-0.008	81.018	0.000	0.000	0.000	0.000	0.000	0.000
89	A	137	THR	0	0.012	-0.005	84.573	0.000	0.000	0.000	0.000	0.000	0.000
90	A	138	GLU	-1	-0.878	-0.936	88.167	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	139	GLU	-1	-0.783	-0.862	91.457	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	140	ILE	0	-0.054	-0.016	93.291	0.000	0.000	0.000	0.000	0.000	0.000
93	A	141	PRO	0	-0.014	-0.009	96.541	0.000	0.000	0.000	0.000	0.000	0.000
94	A	142	PHE	0	0.002	-0.002	100.256	0.000	0.000	0.000	0.000	0.000	0.000
95	A	143	ASP	-1	-0.967	-0.974	102.444	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	163	GLY	0	0.013	-0.009	105.708	0.000	0.000	0.000	0.000	0.000	0.000
97	A	164	GLU	-1	-0.961	-0.978	101.110	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	165	PRO	0	0.003	-0.002	98.911	0.000	0.000	0.000	0.000	0.000	0.000
99	A	166	GLY	0	0.074	0.043	96.731	0.000	0.000	0.000	0.000	0.000	0.000
100	A	167	THR	0	-0.090	-0.067	90.790	0.000	0.000	0.000	0.000	0.000	0.000
101	A	168	LYS	1	0.768	0.889	88.595	0.016	0.016	0.000	0.000	0.000	0.000
102	A	169	THR	0	0.023	-0.008	84.082	0.000	0.000	0.000	0.000	0.000	0.000
103	A	170	ILE	0	0.005	0.016	82.865	0.000	0.000	0.000	0.000	0.000	0.000
104	A	171	THR	0	-0.034	-0.038	78.311	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	172	THR	0	0.034	0.015	75.907	0.001	0.001	0.000	0.000	0.000	0.000
106	A	173	PRO	0	-0.010	0.010	73.084	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	174	THR	0	-0.011	-0.027	70.970	0.000	0.000	0.000	0.000	0.000	0.000
108	A	175	THR	0	-0.001	0.004	65.826	0.000	0.000	0.000	0.000	0.000	0.000
109	A	176	LYS	1	0.858	0.909	64.621	0.031	0.031	0.000	0.000	0.000	0.000
110	A	177	ASN	0	0.065	0.038	58.462	0.000	0.000	0.000	0.000	0.000	0.000
111	A	178	PRO	0	-0.030	-0.017	57.769	0.000	0.000	0.000	0.000	0.000	0.000
112	A	179	LEU	0	-0.005	0.011	53.898	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	180	THR	0	-0.043	-0.026	57.834	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	181	GLY	0	-0.046	-0.013	60.784	0.000	0.000	0.000	0.000	0.000	0.000
115	A	182	GLU	-1	-0.891	-0.944	61.646	-0.036	-0.036	0.000	0.000	0.000	0.000
116	A	183	LYS	1	0.850	0.907	64.831	0.026	0.026	0.000	0.000	0.000	0.000
117	A	184	VAL	0	-0.022	-0.013	62.565	0.000	0.000	0.000	0.000	0.000	0.000
118	A	185	GLY	0	0.004	0.008	65.976	0.001	0.001	0.000	0.000	0.000	0.000
119	A	186	GLU	-1	-0.871	-0.925	68.776	-0.024	-0.024	0.000	0.000	0.000	0.000
120	A	187	GLY	0	0.026	0.020	72.121	0.000	0.000	0.000	0.000	0.000	0.000
121	A	188	LYS	1	0.866	0.912	73.769	0.017	0.017	0.000	0.000	0.000	0.000
122	A	189	SER	0	0.065	0.045	77.152	0.000	0.000	0.000	0.000	0.000	0.000
123	A	190	THR	0	-0.074	-0.032	79.860	0.001	0.001	0.000	0.000	0.000	0.000
124	A	191	GLU	-1	-0.826	-0.908	82.363	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	192	LYS	1	0.878	0.932	81.068	0.019	0.019	0.000	0.000	0.000	0.000
126	A	193	VAL	0	0.041	0.019	87.092	0.000	0.000	0.000	0.000	0.000	0.000
127	A	194	THR	0	-0.046	-0.012	88.237	0.000	0.000	0.000	0.000	0.000	0.000
128	A	195	LYS	1	0.804	0.896	90.040	0.015	0.015	0.000	0.000	0.000	0.000
129	A	196	GLN	0	0.031	0.009	93.872	0.000	0.000	0.000	0.000	0.000	0.000
130	A	197	PRO	0	0.023	0.014	96.308	0.000	0.000	0.000	0.000	0.000	0.000
131	A	198	VAL	0	-0.071	-0.024	99.308	0.000	0.000	0.000	0.000	0.000	0.000
132	A	199	ASP	-1	-0.920	-0.952	102.767	-0.012	-0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:PHE)