FMO DATABASE

FMODB ID: VK531

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

Total energy (hartree)

FMO2-HF: Electronic energy	-802843.537786
FMO2-HF: Nuclear repulsion	753282.815226
FMO2-HF: Total energy	-49560.72256
FMO2-MP2: Total energy	-49708.019284

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.
-20.932	-6.223	14.125	-9.853	-18.98	-0.009

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 : -0.009 / q_NPA : -0.010

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	0.880	0.922	2.373	-3.888	2.167	2.453	-3.622	-4.886	-0.011
4	A	17	LYS	1	0.853	0.917	4.288	3.055	3.223	0.000	-0.031	-0.136	0.000
5	A	18	ARG	1	0.802	0.872	7.544	0.865	0.865	0.000	0.000	0.000	0.000
6	A	19	GLU	-1	-0.809	-0.881	10.691	-0.397	-0.397	0.000	0.000	0.000	0.000
7	A	20	PHE	0	0.051	0.026	13.678	0.034	0.034	0.000	0.000	0.000	0.000
8	A	21	ASN	0	-0.017	-0.030	16.708	0.031	0.031	0.000	0.000	0.000	0.000
9	A	22	PRO	0	-0.007	-0.002	18.384	0.006	0.006	0.000	0.000	0.000	0.000
10	A	23	ASP	-1	-0.915	-0.953	20.449	-0.097	-0.097	0.000	0.000	0.000	0.000
11	A	24	LEU	0	-0.127	-0.051	15.541	0.020	0.020	0.000	0.000	0.000	0.000
12	A	25	LYS	1	0.850	0.900	20.244	0.095	0.095	0.000	0.000	0.000	0.000
13	A	26	PRO	0	0.010	-0.013	20.759	-0.022	-0.022	0.000	0.000	0.000	0.000
14	A	27	GLY	0	-0.015	0.005	19.751	0.016	0.016	0.000	0.000	0.000	0.000
15	A	28	GLU	-1	-0.868	-0.897	17.631	-0.126	-0.126	0.000	0.000	0.000	0.000
16	A	29	GLU	-1	-0.804	-0.896	11.292	-0.681	-0.681	0.000	0.000	0.000	0.000
17	A	30	ARG	1	0.838	0.904	12.810	0.177	0.177	0.000	0.000	0.000	0.000
18	A	31	VAL	0	-0.022	-0.007	7.203	-0.061	-0.061	0.000	0.000	0.000	0.000
19	A	32	LYS	1	0.826	0.917	9.706	0.426	0.426	0.000	0.000	0.000	0.000
20	A	33	GLN	0	-0.039	-0.036	6.707	0.216	0.216	0.000	0.000	0.000	0.000
21	A	34	LYS	1	0.847	0.919	2.560	-10.642	-9.696	3.320	-1.464	-2.801	0.021
22	A	35	GLY	0	-0.005	0.011	2.750	-2.979	0.070	2.753	-1.424	-4.379	0.010
23	A	71	ASP	-1	-0.965	-0.998	2.382	-1.772	-1.106	0.744	-0.570	-0.841	-0.002
24	A	72	GLU	-1	-0.802	-0.877	2.555	-3.096	0.598	4.852	-2.719	-5.826	-0.027
25	A	73	ILE	0	0.024	0.025	4.010	-1.260	-1.129	0.003	-0.023	-0.111	0.000
26	A	74	THR	0	-0.040	-0.022	6.720	0.341	0.341	0.000	0.000	0.000	0.000
27	A	75	GLU	-1	-0.777	-0.858	9.102	-0.229	-0.229	0.000	0.000	0.000	0.000
28	A	76	TYR	0	-0.062	-0.075	12.927	-0.029	-0.029	0.000	0.000	0.000	0.000
29	A	77	GLY	0	0.063	0.042	15.435	0.015	0.015	0.000	0.000	0.000	0.000
30	A	78	GLY	0	0.001	-0.017	19.226	-0.030	-0.030	0.000	0.000	0.000	0.000
31	A	79	GLU	-1	-0.830	-0.905	22.023	-0.266	-0.266	0.000	0.000	0.000	0.000
32	A	80	GLU	-1	-0.853	-0.927	24.329	-0.123	-0.123	0.000	0.000	0.000	0.000
33	A	81	ILE	0	-0.077	-0.011	27.608	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	82	LYS	1	0.864	0.900	29.534	0.143	0.143	0.000	0.000	0.000	0.000
35	A	83	PRO	0	0.010	0.013	33.619	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	84	GLY	0	0.027	0.033	36.837	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	85	HIS	0	-0.041	-0.039	40.015	0.000	0.000	0.000	0.000	0.000	0.000
38	A	86	LYS	1	0.864	0.936	43.418	0.059	0.059	0.000	0.000	0.000	0.000
39	A	87	ASP	-1	-0.795	-0.902	46.542	-0.052	-0.052	0.000	0.000	0.000	0.000
40	A	88	GLU	-1	-0.850	-0.927	47.777	-0.050	-0.050	0.000	0.000	0.000	0.000
41	A	89	PHE	0	0.009	-0.008	51.642	0.002	0.002	0.000	0.000	0.000	0.000
42	A	90	ASP	-1	-0.838	-0.927	53.815	-0.033	-0.033	0.000	0.000	0.000	0.000
43	A	91	PRO	0	-0.028	-0.026	55.763	0.001	0.001	0.000	0.000	0.000	0.000
44	A	92	ASN	0	-0.089	-0.049	57.382	0.003	0.003	0.000	0.000	0.000	0.000
45	A	93	ALA	0	0.015	0.035	55.518	0.001	0.001	0.000	0.000	0.000	0.000
46	A	94	PRO	0	0.006	-0.013	56.711	0.001	0.001	0.000	0.000	0.000	0.000
47	A	95	LYS	1	0.830	0.894	59.249	0.023	0.023	0.000	0.000	0.000	0.000
48	A	96	GLY	0	-0.058	-0.027	60.486	0.001	0.001	0.000	0.000	0.000	0.000
49	A	97	SER	0	-0.098	-0.047	55.880	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	98	GLN	0	0.051	0.005	50.823	0.000	0.000	0.000	0.000	0.000	0.000
51	A	99	GLU	-1	-0.963	-0.983	48.324	-0.038	-0.038	0.000	0.000	0.000	0.000
52	A	100	ASP	-1	-0.911	-0.944	44.790	-0.057	-0.057	0.000	0.000	0.000	0.000
53	A	101	VAL	0	-0.020	-0.012	42.833	0.002	0.002	0.000	0.000	0.000	0.000
54	A	102	PRO	0	0.024	0.011	39.335	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	103	GLY	0	0.038	0.027	38.734	0.003	0.003	0.000	0.000	0.000	0.000
56	A	104	LYS	1	0.760	0.862	33.894	0.066	0.066	0.000	0.000	0.000	0.000
57	A	105	PRO	0	0.033	0.018	30.360	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	106	GLY	0	0.020	0.011	30.926	0.005	0.005	0.000	0.000	0.000	0.000
59	A	107	VAL	0	-0.050	-0.039	24.670	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	108	LYS	1	0.837	0.929	24.891	0.257	0.257	0.000	0.000	0.000	0.000
61	A	109	ASN	0	0.072	0.029	22.205	-0.035	-0.035	0.000	0.000	0.000	0.000
62	A	110	PRO	0	-0.047	-0.035	19.633	0.013	0.013	0.000	0.000	0.000	0.000
63	A	111	ASP	-1	-0.870	-0.892	18.263	-0.484	-0.484	0.000	0.000	0.000	0.000
64	A	112	THR	0	-0.069	-0.080	21.349	0.004	0.004	0.000	0.000	0.000	0.000
65	A	113	GLY	0	-0.043	-0.020	24.546	0.018	0.018	0.000	0.000	0.000	0.000
66	A	114	GLU	-1	-0.885	-0.905	26.304	-0.190	-0.190	0.000	0.000	0.000	0.000
67	A	115	VAL	0	-0.018	-0.009	27.462	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	116	VAL	0	-0.027	0.001	24.738	0.002	0.002	0.000	0.000	0.000	0.000
69	A	117	THR	0	-0.030	-0.024	28.162	0.011	0.011	0.000	0.000	0.000	0.000
70	A	118	PRO	0	0.027	0.016	30.570	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	119	PRO	0	0.009	0.005	33.555	0.003	0.003	0.000	0.000	0.000	0.000
72	A	120	VAL	0	-0.075	-0.032	34.809	0.005	0.005	0.000	0.000	0.000	0.000
73	A	121	ASP	-1	-0.877	-0.954	37.909	-0.083	-0.083	0.000	0.000	0.000	0.000
74	A	122	ASP	-1	-0.833	-0.911	39.434	-0.073	-0.073	0.000	0.000	0.000	0.000
75	A	123	VAL	0	-0.078	-0.045	41.845	0.000	0.000	0.000	0.000	0.000	0.000
76	A	124	THR	0	0.005	0.027	45.449	0.001	0.001	0.000	0.000	0.000	0.000
77	A	125	LYS	1	0.855	0.930	47.823	0.044	0.044	0.000	0.000	0.000	0.000
78	A	126	TYR	0	-0.026	-0.020	51.287	0.002	0.002	0.000	0.000	0.000	0.000
79	A	127	GLY	0	0.041	0.042	54.948	0.000	0.000	0.000	0.000	0.000	0.000
80	A	128	PRO	0	-0.048	-0.017	57.953	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	129	VAL	0	0.019	0.008	60.747	0.001	0.001	0.000	0.000	0.000	0.000
82	A	130	ASP	-1	-0.819	-0.897	63.432	-0.025	-0.025	0.000	0.000	0.000	0.000
83	A	131	GLY	0	0.017	-0.012	66.610	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	132	ASP	-1	-0.907	-0.941	68.634	-0.028	-0.028	0.000	0.000	0.000	0.000
85	A	133	SER	0	-0.013	-0.005	72.045	0.001	0.001	0.000	0.000	0.000	0.000
86	A	134	ILE	0	0.006	0.011	74.637	0.000	0.000	0.000	0.000	0.000	0.000
87	A	135	THR	0	-0.028	-0.024	77.485	0.001	0.001	0.000	0.000	0.000	0.000
88	A	136	SER	0	-0.003	0.002	81.021	0.000	0.000	0.000	0.000	0.000	0.000
89	A	137	THR	0	0.009	0.011	84.498	0.000	0.000	0.000	0.000	0.000	0.000
90	A	138	GLU	-1	-0.865	-0.940	87.922	-0.015	-0.015	0.000	0.000	0.000	0.000
91	A	139	GLU	-1	-0.853	-0.919	91.029	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	140	ILE	0	-0.054	-0.024	93.087	0.000	0.000	0.000	0.000	0.000	0.000
93	A	141	PRO	0	-0.015	-0.010	96.366	0.000	0.000	0.000	0.000	0.000	0.000
94	A	142	PHE	0	0.018	0.007	100.042	0.000	0.000	0.000	0.000	0.000	0.000
95	A	143	ASP	-1	-0.990	-0.983	102.555	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	163	GLY	0	-0.009	-0.016	105.492	0.000	0.000	0.000	0.000	0.000	0.000
97	A	164	GLU	-1	-0.959	-0.974	101.009	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	165	PRO	0	0.015	0.008	98.658	0.000	0.000	0.000	0.000	0.000	0.000
99	A	166	GLY	0	0.056	0.038	96.431	0.000	0.000	0.000	0.000	0.000	0.000
100	A	167	THR	0	-0.077	-0.051	90.573	0.000	0.000	0.000	0.000	0.000	0.000
101	A	168	LYS	1	0.798	0.905	88.594	0.015	0.015	0.000	0.000	0.000	0.000
102	A	169	THR	0	0.019	-0.004	83.673	0.000	0.000	0.000	0.000	0.000	0.000
103	A	170	ILE	0	-0.003	0.016	82.555	0.000	0.000	0.000	0.000	0.000	0.000
104	A	171	THR	0	-0.026	-0.031	78.077	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	172	THR	0	0.031	0.005	75.685	0.001	0.001	0.000	0.000	0.000	0.000
106	A	173	PRO	0	-0.010	0.019	72.694	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	174	THR	0	0.002	-0.018	70.600	0.000	0.000	0.000	0.000	0.000	0.000
108	A	175	THR	0	0.007	0.018	65.549	0.000	0.000	0.000	0.000	0.000	0.000
109	A	176	LYS	1	0.892	0.943	64.203	0.031	0.031	0.000	0.000	0.000	0.000
110	A	177	ASN	0	0.082	0.047	57.867	0.000	0.000	0.000	0.000	0.000	0.000
111	A	178	PRO	0	-0.036	-0.025	57.760	0.000	0.000	0.000	0.000	0.000	0.000
112	A	179	LEU	0	0.010	0.017	53.836	0.000	0.000	0.000	0.000	0.000	0.000
113	A	180	THR	0	-0.028	-0.012	57.711	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	181	GLY	0	-0.006	0.004	60.354	0.000	0.000	0.000	0.000	0.000	0.000
115	A	182	GLU	-1	-0.987	-0.991	62.150	-0.034	-0.034	0.000	0.000	0.000	0.000
116	A	183	LYS	1	0.851	0.909	64.527	0.025	0.025	0.000	0.000	0.000	0.000
117	A	184	VAL	0	-0.015	-0.008	62.340	0.000	0.000	0.000	0.000	0.000	0.000
118	A	185	GLY	0	-0.001	0.002	65.731	0.001	0.001	0.000	0.000	0.000	0.000
119	A	186	GLU	-1	-0.868	-0.914	68.741	-0.023	-0.023	0.000	0.000	0.000	0.000
120	A	187	GLY	0	0.006	-0.001	72.295	0.000	0.000	0.000	0.000	0.000	0.000
121	A	188	LYS	1	0.898	0.937	73.312	0.016	0.016	0.000	0.000	0.000	0.000
122	A	189	SER	0	0.068	0.029	76.757	0.000	0.000	0.000	0.000	0.000	0.000
123	A	190	THR	0	-0.080	-0.035	79.699	0.001	0.001	0.000	0.000	0.000	0.000
124	A	191	GLU	-1	-0.823	-0.907	82.244	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	192	LYS	1	0.880	0.929	80.650	0.019	0.019	0.000	0.000	0.000	0.000
126	A	193	VAL	0	0.038	0.020	86.711	0.000	0.000	0.000	0.000	0.000	0.000
127	A	194	THR	0	-0.040	-0.008	88.054	0.000	0.000	0.000	0.000	0.000	0.000
128	A	195	LYS	1	0.819	0.911	89.812	0.015	0.015	0.000	0.000	0.000	0.000
129	A	196	GLN	0	0.038	0.004	93.654	0.000	0.000	0.000	0.000	0.000	0.000
130	A	197	PRO	0	0.012	0.010	96.022	0.000	0.000	0.000	0.000	0.000	0.000
131	A	198	VAL	0	-0.045	-0.009	98.923	0.000	0.000	0.000	0.000	0.000	0.000
132	A	199	ASP	-1	-0.912	-0.956	102.409	-0.011	-0.011	0.000	0.000	0.000	0.000

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