FMO DATABASE

FMODB ID: 8N5YY

Calculation Name: 5TU7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5TU7

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	-792326.952086
FMO2-HF: Nuclear repulsion	742908.671374
FMO2-HF: Total energy	-49418.280712
FMO2-MP2: Total energy	-49565.483452

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.
-8.534	-3.006	0.985	-2.43	-4.082	-0.012

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 : -0.053 / q_NPA : -0.035

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	0.795	0.880	3.800	-0.347	1.307	-0.018	-0.723	-0.913	0.004
4	A	17	LYS	1	0.812	0.892	6.144	1.979	1.979	0.000	0.000	0.000	0.000
5	A	18	ARG	1	0.813	0.893	9.518	0.683	0.683	0.000	0.000	0.000	0.000
6	A	19	GLU	-1	-0.878	-0.916	12.665	-0.421	-0.421	0.000	0.000	0.000	0.000
7	A	20	PHE	0	0.020	0.014	15.641	-0.015	-0.015	0.000	0.000	0.000	0.000
8	A	21	ASP	-1	-0.811	-0.909	18.955	-0.303	-0.303	0.000	0.000	0.000	0.000
9	A	22	PRO	0	-0.047	-0.022	20.756	0.000	0.000	0.000	0.000	0.000	0.000
10	A	23	ASN	0	-0.085	-0.053	23.055	0.038	0.038	0.000	0.000	0.000	0.000
11	A	24	LEU	0	-0.070	-0.017	18.318	0.010	0.010	0.000	0.000	0.000	0.000
12	A	25	ALA	0	0.030	0.020	22.490	0.019	0.019	0.000	0.000	0.000	0.000
13	A	26	PRO	0	0.010	0.009	22.967	-0.032	-0.032	0.000	0.000	0.000	0.000
14	A	27	GLY	0	0.022	0.019	22.469	0.017	0.017	0.000	0.000	0.000	0.000
15	A	28	THR	0	-0.107	-0.054	20.128	-0.020	-0.020	0.000	0.000	0.000	0.000
16	A	29	GLU	-1	-0.796	-0.913	13.544	-0.812	-0.812	0.000	0.000	0.000	0.000
17	A	30	LYS	1	0.930	0.981	14.948	0.493	0.493	0.000	0.000	0.000	0.000
18	A	31	VAL	0	0.024	0.001	8.840	-0.031	-0.031	0.000	0.000	0.000	0.000
19	A	32	VAL	0	-0.027	-0.004	11.531	0.100	0.100	0.000	0.000	0.000	0.000
20	A	33	GLN	0	-0.118	-0.066	4.290	0.431	0.522	-0.001	-0.004	-0.086	0.000
21	A	70	VAL	0	-0.019	-0.008	2.832	-0.611	0.331	0.243	-0.273	-0.912	-0.001
22	A	71	ASP	-1	-0.874	-0.934	2.879	-5.709	-3.167	0.761	-1.401	-1.902	-0.015
23	A	72	GLU	-1	-0.774	-0.871	3.776	-3.502	-3.203	0.000	-0.029	-0.269	0.000
24	A	73	ILE	0	0.011	0.011	5.486	0.210	0.210	0.000	0.000	0.000	0.000
25	A	74	VAL	0	0.002	0.001	9.136	0.063	0.063	0.000	0.000	0.000	0.000
26	A	75	HIS	0	-0.040	-0.029	11.601	0.078	0.078	0.000	0.000	0.000	0.000
27	A	76	TYR	0	-0.051	-0.071	15.354	-0.026	-0.026	0.000	0.000	0.000	0.000
28	A	77	GLY	0	0.037	0.023	18.003	0.028	0.028	0.000	0.000	0.000	0.000
29	A	78	GLY	0	-0.005	-0.020	21.639	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	79	GLU	-1	-0.929	-0.966	24.030	-0.260	-0.260	0.000	0.000	0.000	0.000
31	A	80	GLU	-1	-0.800	-0.904	26.566	-0.166	-0.166	0.000	0.000	0.000	0.000
32	A	81	ILE	0	-0.077	-0.026	29.910	0.003	0.003	0.000	0.000	0.000	0.000
33	A	82	LYS	1	0.801	0.868	32.304	0.166	0.166	0.000	0.000	0.000	0.000
34	A	83	PRO	0	0.024	0.029	35.708	0.001	0.001	0.000	0.000	0.000	0.000
35	A	84	GLY	0	0.020	0.015	39.089	0.001	0.001	0.000	0.000	0.000	0.000
36	A	85	HIS	0	-0.038	-0.026	42.304	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	86	LYS	1	0.871	0.933	45.726	0.078	0.078	0.000	0.000	0.000	0.000
38	A	87	ASP	-1	-0.814	-0.908	48.849	-0.066	-0.066	0.000	0.000	0.000	0.000
39	A	88	GLU	-1	-0.851	-0.923	50.762	-0.070	-0.070	0.000	0.000	0.000	0.000
40	A	89	PHE	0	0.025	-0.003	54.384	0.002	0.002	0.000	0.000	0.000	0.000
41	A	90	ASP	-1	-0.822	-0.906	56.607	-0.055	-0.055	0.000	0.000	0.000	0.000
42	A	91	PRO	0	-0.029	-0.029	58.522	0.001	0.001	0.000	0.000	0.000	0.000
43	A	92	ASN	0	-0.109	-0.058	60.071	0.003	0.003	0.000	0.000	0.000	0.000
44	A	93	ALA	0	0.025	0.034	58.666	0.000	0.000	0.000	0.000	0.000	0.000
45	A	94	PRO	0	-0.016	-0.021	59.841	0.002	0.002	0.000	0.000	0.000	0.000
46	A	95	LYS	1	0.842	0.899	62.113	0.038	0.038	0.000	0.000	0.000	0.000
47	A	96	GLY	0	-0.037	-0.026	62.715	0.000	0.000	0.000	0.000	0.000	0.000
48	A	97	SER	0	-0.077	-0.035	58.389	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	98	GLN	0	0.021	-0.004	55.164	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	99	GLU	-1	-0.939	-0.969	51.007	-0.069	-0.069	0.000	0.000	0.000	0.000
51	A	100	ASP	-1	-0.848	-0.898	48.021	-0.073	-0.073	0.000	0.000	0.000	0.000
52	A	101	VAL	0	-0.051	-0.034	45.588	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	102	PRO	0	-0.011	-0.008	41.906	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	103	GLY	0	0.015	0.022	41.358	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	104	LYS	1	0.787	0.876	36.582	0.106	0.106	0.000	0.000	0.000	0.000
56	A	105	PRO	0	0.065	0.023	32.752	0.004	0.004	0.000	0.000	0.000	0.000
57	A	106	GLY	0	0.008	0.015	33.262	0.003	0.003	0.000	0.000	0.000	0.000
58	A	107	VAL	0	-0.029	-0.026	27.033	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	108	LYS	1	0.880	0.961	27.683	0.197	0.197	0.000	0.000	0.000	0.000
60	A	109	ASN	0	0.024	0.010	23.736	-0.031	-0.031	0.000	0.000	0.000	0.000
61	A	110	PRO	0	0.013	0.015	21.602	0.017	0.017	0.000	0.000	0.000	0.000
62	A	111	ASP	-1	-0.870	-0.894	20.160	-0.390	-0.390	0.000	0.000	0.000	0.000
63	A	112	THR	0	-0.008	-0.015	22.957	0.022	0.022	0.000	0.000	0.000	0.000
64	A	113	GLY	0	-0.007	-0.004	26.330	0.020	0.020	0.000	0.000	0.000	0.000
65	A	114	GLU	-1	-0.978	-0.989	28.351	-0.157	-0.157	0.000	0.000	0.000	0.000
66	A	115	VAL	0	-0.007	-0.021	29.305	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	116	VAL	0	0.015	0.020	26.727	0.006	0.006	0.000	0.000	0.000	0.000
68	A	117	THR	0	-0.048	-0.037	30.182	0.005	0.005	0.000	0.000	0.000	0.000
69	A	118	PRO	0	0.014	0.023	32.740	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	119	PRO	0	-0.002	0.009	35.652	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	120	VAL	0	-0.053	-0.033	37.233	0.006	0.006	0.000	0.000	0.000	0.000
72	A	121	ASP	-1	-0.872	-0.942	40.546	-0.102	-0.102	0.000	0.000	0.000	0.000
73	A	122	ASP	-1	-0.864	-0.924	42.140	-0.101	-0.101	0.000	0.000	0.000	0.000
74	A	123	VAL	0	-0.065	-0.035	44.375	0.003	0.003	0.000	0.000	0.000	0.000
75	A	124	THR	0	0.023	0.017	48.047	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	125	LYS	1	0.834	0.913	50.825	0.070	0.070	0.000	0.000	0.000	0.000
77	A	126	TYR	0	-0.021	-0.017	53.910	0.002	0.002	0.000	0.000	0.000	0.000
78	A	127	GLY	0	0.038	0.021	57.417	0.001	0.001	0.000	0.000	0.000	0.000
79	A	128	PRO	0	-0.046	-0.011	60.467	0.001	0.001	0.000	0.000	0.000	0.000
80	A	129	VAL	0	0.012	0.006	63.141	0.000	0.000	0.000	0.000	0.000	0.000
81	A	130	ASP	-1	-0.817	-0.889	65.840	-0.037	-0.037	0.000	0.000	0.000	0.000
82	A	131	GLY	0	-0.022	-0.014	69.197	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	132	ASP	-1	-0.909	-0.947	71.082	-0.031	-0.031	0.000	0.000	0.000	0.000
84	A	133	SER	0	-0.062	-0.012	74.306	0.000	0.000	0.000	0.000	0.000	0.000
85	A	134	ILE	0	0.048	0.013	77.116	0.001	0.001	0.000	0.000	0.000	0.000
86	A	135	THR	0	-0.029	-0.008	79.993	0.001	0.001	0.000	0.000	0.000	0.000
87	A	136	SER	0	0.045	0.029	83.255	0.000	0.000	0.000	0.000	0.000	0.000
88	A	137	THR	0	-0.027	-0.006	86.835	0.000	0.000	0.000	0.000	0.000	0.000
89	A	138	GLU	-1	-0.830	-0.923	90.128	-0.021	-0.021	0.000	0.000	0.000	0.000
90	A	139	GLU	-1	-0.851	-0.921	93.360	-0.019	-0.019	0.000	0.000	0.000	0.000
91	A	140	ILE	0	-0.028	0.005	96.002	0.000	0.000	0.000	0.000	0.000	0.000
92	A	141	PRO	0	0.018	-0.007	98.688	0.000	0.000	0.000	0.000	0.000	0.000
93	A	142	PHE	0	0.045	0.007	102.321	0.000	0.000	0.000	0.000	0.000	0.000
94	A	143	ASP	-1	-0.836	-0.916	104.797	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	144	LYS	1	0.830	0.925	107.346	0.016	0.016	0.000	0.000	0.000	0.000
96	A	145	LYS	1	0.858	0.936	105.780	0.017	0.017	0.000	0.000	0.000	0.000
97	A	146	ARG	1	0.887	0.940	111.740	0.014	0.014	0.000	0.000	0.000	0.000
98	A	165	PRO	0	0.037	0.009	100.612	0.000	0.000	0.000	0.000	0.000	0.000
99	A	166	GLY	0	0.012	0.009	98.122	0.000	0.000	0.000	0.000	0.000	0.000
100	A	167	THR	0	-0.016	-0.020	93.127	0.000	0.000	0.000	0.000	0.000	0.000
101	A	168	LYS	1	0.776	0.884	91.935	0.022	0.022	0.000	0.000	0.000	0.000
102	A	169	THR	0	-0.035	-0.020	87.068	0.000	0.000	0.000	0.000	0.000	0.000
103	A	170	ILE	0	0.001	0.008	85.249	0.000	0.000	0.000	0.000	0.000	0.000
104	A	171	THR	0	0.026	0.012	80.242	0.000	0.000	0.000	0.000	0.000	0.000
105	A	172	THR	0	0.001	-0.014	78.561	0.000	0.000	0.000	0.000	0.000	0.000
106	A	173	PRO	0	0.000	0.011	75.170	0.000	0.000	0.000	0.000	0.000	0.000
107	A	174	THR	0	0.011	0.006	73.234	0.000	0.000	0.000	0.000	0.000	0.000
108	A	175	THR	0	0.000	0.011	68.239	0.000	0.000	0.000	0.000	0.000	0.000
109	A	176	LYS	1	0.905	0.943	66.517	0.041	0.041	0.000	0.000	0.000	0.000
110	A	177	ASN	0	0.116	0.060	60.714	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	178	PRO	0	-0.045	-0.022	60.310	0.001	0.001	0.000	0.000	0.000	0.000
112	A	179	LEU	0	0.018	0.018	56.327	0.000	0.000	0.000	0.000	0.000	0.000
113	A	180	THR	0	-0.013	-0.004	60.204	0.000	0.000	0.000	0.000	0.000	0.000
114	A	181	GLY	0	-0.039	-0.017	62.921	0.001	0.001	0.000	0.000	0.000	0.000
115	A	182	GLU	-1	-0.976	-0.978	64.946	-0.041	-0.041	0.000	0.000	0.000	0.000
116	A	183	LYS	1	0.806	0.885	67.169	0.032	0.032	0.000	0.000	0.000	0.000
117	A	184	VAL	0	-0.009	-0.010	65.301	0.000	0.000	0.000	0.000	0.000	0.000
118	A	185	GLY	0	0.015	0.011	68.746	0.000	0.000	0.000	0.000	0.000	0.000
119	A	186	GLU	-1	-0.866	-0.942	71.444	-0.031	-0.031	0.000	0.000	0.000	0.000
120	A	187	GLY	0	-0.025	-0.009	75.074	0.000	0.000	0.000	0.000	0.000	0.000
121	A	188	LYS	1	0.930	0.958	76.138	0.028	0.028	0.000	0.000	0.000	0.000
122	A	189	SER	0	0.054	0.020	79.548	0.000	0.000	0.000	0.000	0.000	0.000
123	A	190	THR	0	-0.056	-0.018	82.428	0.000	0.000	0.000	0.000	0.000	0.000
124	A	191	GLU	-1	-0.822	-0.905	84.804	-0.023	-0.023	0.000	0.000	0.000	0.000
125	A	192	LYS	1	0.846	0.912	83.535	0.026	0.026	0.000	0.000	0.000	0.000
126	A	193	VAL	0	0.033	0.010	88.880	0.000	0.000	0.000	0.000	0.000	0.000
127	A	194	THR	0	-0.006	0.017	89.145	0.000	0.000	0.000	0.000	0.000	0.000
128	A	195	LYS	1	0.834	0.921	91.763	0.020	0.020	0.000	0.000	0.000	0.000
129	A	196	GLN	0	0.032	0.004	95.515	0.000	0.000	0.000	0.000	0.000	0.000
130	A	197	PRO	0	-0.022	0.003	98.396	0.000	0.000	0.000	0.000	0.000	0.000
131	A	198	VAL	0	0.000	-0.005	101.615	0.000	0.000	0.000	0.000	0.000	0.000
132	A	199	ASP	-1	-0.795	-0.894	105.085	-0.017	-0.017	0.000	0.000	0.000	0.000

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