FMO DATABASE

FMODB ID: 94R92

Calculation Name: 5TU8-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5TU8

Chain ID: B

ChEMBL ID:

UniProt ID: Q5HKE8

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptH
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	139
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-869871.562414
FMO2-HF: Nuclear repulsion	817215.132457
FMO2-HF: Total energy	-52656.429958
FMO2-MP2: Total energy	-52813.08413

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(B:16:LYS)

Summations of interaction energy for fragment #1(B:16:LYS)

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.
-228.382	-228.509	30.172	-16.294	-13.749	-0.154

Interaction energy analysis for fragmet #1(B:16:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.840 / q_NPA : 0.898

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	B	18	ARG	1	0.877	0.941	3.060	35.050	37.310	0.057	-0.822	-1.496	0.001
4	B	19	GLU	-1	-0.841	-0.902	5.341	-25.564	-25.544	-0.001	-0.001	-0.017	0.000
5	B	20	PHE	0	0.049	0.017	9.016	-1.061	-1.061	0.000	0.000	0.000	0.000
6	B	21	ASN	0	-0.059	-0.051	11.585	0.807	0.807	0.000	0.000	0.000	0.000
7	B	22	PRO	0	0.024	0.008	13.606	-0.202	-0.202	0.000	0.000	0.000	0.000
8	B	23	ASP	-1	-0.892	-0.933	16.634	-16.644	-16.644	0.000	0.000	0.000	0.000
9	B	24	LEU	0	-0.101	-0.038	10.751	0.184	0.184	0.000	0.000	0.000	0.000
10	B	25	LYS	1	0.814	0.882	15.005	20.009	20.009	0.000	0.000	0.000	0.000
11	B	26	PRO	0	0.029	-0.004	14.543	-1.519	-1.519	0.000	0.000	0.000	0.000
12	B	27	GLY	0	-0.021	0.007	13.199	0.295	0.295	0.000	0.000	0.000	0.000
13	B	28	GLU	-1	-0.840	-0.877	11.372	-22.350	-22.350	0.000	0.000	0.000	0.000
14	B	29	GLU	-1	-0.842	-0.929	4.899	-52.090	-52.008	-0.001	-0.001	-0.080	0.000
15	B	30	ARG	1	0.877	0.960	7.457	23.295	23.295	0.000	0.000	0.000	0.000
16	B	31	VAL	0	0.012	-0.013	4.164	-0.993	-0.899	-0.001	-0.006	-0.086	0.000
17	B	32	LYS	1	0.918	0.973	6.548	29.089	29.089	0.000	0.000	0.000	0.000
18	B	33	GLN	0	-0.037	-0.024	7.643	3.027	3.027	0.000	0.000	0.000	0.000
19	B	34	LYS	1	0.991	0.996	6.824	26.114	26.114	0.000	0.000	0.000	0.000
20	B	72	GLU	-1	-0.816	-0.878	1.624	-134.312	-140.729	28.602	-13.125	-9.060	-0.130
21	B	73	ILE	0	-0.036	-0.034	2.641	-8.004	-6.491	1.082	-1.297	-1.298	-0.014
22	B	74	THR	0	-0.034	-0.033	2.781	-6.817	-4.573	0.435	-1.034	-1.645	-0.011
23	B	75	GLU	-1	-0.836	-0.918	4.713	-25.951	-25.874	-0.001	-0.008	-0.067	0.000
24	B	76	TYR	0	-0.046	-0.049	6.854	-1.256	-1.256	0.000	0.000	0.000	0.000
25	B	77	GLY	0	0.049	0.041	9.245	1.715	1.715	0.000	0.000	0.000	0.000
26	B	78	GLY	0	-0.044	-0.023	12.661	-0.811	-0.811	0.000	0.000	0.000	0.000
27	B	79	GLU	-1	-0.885	-0.962	15.270	-17.432	-17.432	0.000	0.000	0.000	0.000
28	B	80	GLU	-1	-0.904	-0.969	17.549	-13.803	-13.803	0.000	0.000	0.000	0.000
29	B	81	ILE	0	-0.079	-0.019	21.042	0.249	0.249	0.000	0.000	0.000	0.000
30	B	82	LYS	1	0.929	0.959	24.026	12.802	12.802	0.000	0.000	0.000	0.000
31	B	83	PRO	0	0.013	0.022	27.045	0.013	0.013	0.000	0.000	0.000	0.000
32	B	84	GLY	0	0.011	0.011	30.216	0.023	0.023	0.000	0.000	0.000	0.000
33	B	85	HIS	0	-0.064	-0.046	33.391	-0.088	-0.088	0.000	0.000	0.000	0.000
34	B	86	LYS	1	0.912	0.967	36.020	8.792	8.792	0.000	0.000	0.000	0.000
35	B	87	ASP	-1	-0.808	-0.904	39.709	-7.309	-7.309	0.000	0.000	0.000	0.000
36	B	88	GLU	-1	-0.993	-1.014	40.764	-7.810	-7.810	0.000	0.000	0.000	0.000
37	B	89	PHE	0	0.010	-0.006	44.965	0.130	0.130	0.000	0.000	0.000	0.000
38	B	90	ASP	-1	-0.856	-0.947	47.299	-6.771	-6.771	0.000	0.000	0.000	0.000
39	B	91	PRO	0	-0.035	-0.030	49.170	0.099	0.099	0.000	0.000	0.000	0.000
40	B	92	ASN	0	-0.058	-0.030	51.060	0.240	0.240	0.000	0.000	0.000	0.000
41	B	93	ALA	0	0.028	0.046	49.165	0.003	0.003	0.000	0.000	0.000	0.000
42	B	94	PRO	0	-0.013	-0.024	50.840	0.138	0.138	0.000	0.000	0.000	0.000
43	B	95	LYS	1	0.852	0.912	53.268	5.276	5.276	0.000	0.000	0.000	0.000
44	B	96	GLY	0	-0.058	-0.028	54.422	0.030	0.030	0.000	0.000	0.000	0.000
45	B	97	SER	0	-0.090	-0.038	49.957	-0.104	-0.104	0.000	0.000	0.000	0.000
46	B	98	GLN	0	0.075	0.016	45.800	0.084	0.084	0.000	0.000	0.000	0.000
47	B	99	GLU	-1	-0.983	-0.986	42.430	-7.467	-7.467	0.000	0.000	0.000	0.000
48	B	100	ASP	-1	-0.874	-0.928	39.846	-7.675	-7.675	0.000	0.000	0.000	0.000
49	B	101	VAL	0	-0.050	-0.035	36.333	-0.064	-0.064	0.000	0.000	0.000	0.000
50	B	102	PRO	0	-0.045	-0.018	33.406	-0.111	-0.111	0.000	0.000	0.000	0.000
51	B	103	GLY	0	0.036	0.017	32.405	0.009	0.009	0.000	0.000	0.000	0.000
52	B	104	LYS	1	0.836	0.905	27.526	10.056	10.056	0.000	0.000	0.000	0.000
53	B	105	PRO	0	0.037	0.023	23.896	0.192	0.192	0.000	0.000	0.000	0.000
54	B	106	GLY	0	0.017	0.005	24.341	-0.018	-0.018	0.000	0.000	0.000	0.000
55	B	107	VAL	0	-0.030	-0.021	18.141	-0.552	-0.552	0.000	0.000	0.000	0.000
56	B	108	LYS	1	0.924	0.963	18.172	16.510	16.510	0.000	0.000	0.000	0.000
57	B	109	ASN	0	0.054	0.029	14.925	-1.547	-1.547	0.000	0.000	0.000	0.000
58	B	110	PRO	0	-0.063	-0.042	12.479	0.922	0.922	0.000	0.000	0.000	0.000
59	B	111	ASP	-1	-0.885	-0.909	11.387	-25.183	-25.183	0.000	0.000	0.000	0.000
60	B	112	THR	0	-0.030	-0.040	14.703	0.900	0.900	0.000	0.000	0.000	0.000
61	B	113	GLY	0	-0.003	0.008	17.706	0.898	0.898	0.000	0.000	0.000	0.000
62	B	114	GLU	-1	-0.984	-0.985	19.576	-13.949	-13.949	0.000	0.000	0.000	0.000
63	B	115	VAL	0	-0.007	-0.005	20.339	-0.618	-0.618	0.000	0.000	0.000	0.000
64	B	116	VAL	0	-0.005	0.006	18.388	0.252	0.252	0.000	0.000	0.000	0.000
65	B	117	THR	0	-0.038	-0.015	21.822	0.241	0.241	0.000	0.000	0.000	0.000
66	B	118	PRO	0	0.039	0.014	24.196	-0.221	-0.221	0.000	0.000	0.000	0.000
67	B	119	PRO	0	0.011	0.012	26.892	-0.118	-0.118	0.000	0.000	0.000	0.000
68	B	120	VAL	0	-0.091	-0.041	28.149	0.342	0.342	0.000	0.000	0.000	0.000
69	B	121	ASP	-1	-0.835	-0.939	31.256	-9.628	-9.628	0.000	0.000	0.000	0.000
70	B	122	ASP	-1	-0.840	-0.906	33.617	-9.534	-9.534	0.000	0.000	0.000	0.000
71	B	123	VAL	0	-0.039	-0.023	35.606	0.120	0.120	0.000	0.000	0.000	0.000
72	B	124	THR	0	0.016	0.047	39.094	-0.067	-0.067	0.000	0.000	0.000	0.000
73	B	125	LYS	1	0.904	0.961	42.483	7.411	7.411	0.000	0.000	0.000	0.000
74	B	126	TYR	0	-0.013	-0.012	44.945	0.086	0.086	0.000	0.000	0.000	0.000
75	B	127	GLY	0	0.045	0.033	48.626	0.004	0.004	0.000	0.000	0.000	0.000
76	B	128	PRO	0	-0.055	-0.021	51.593	0.045	0.045	0.000	0.000	0.000	0.000
77	B	129	VAL	0	0.001	-0.003	54.270	0.007	0.007	0.000	0.000	0.000	0.000
78	B	130	ASP	-1	-0.823	-0.907	56.940	-5.226	-5.226	0.000	0.000	0.000	0.000
79	B	131	GLY	0	-0.018	-0.023	60.062	-0.081	-0.081	0.000	0.000	0.000	0.000
80	B	132	ASP	-1	-0.911	-0.941	62.096	-4.983	-4.983	0.000	0.000	0.000	0.000
81	B	133	SER	0	-0.038	-0.024	65.407	0.004	0.004	0.000	0.000	0.000	0.000
82	B	134	ILE	0	-0.014	-0.004	67.201	0.023	0.023	0.000	0.000	0.000	0.000
83	B	135	THR	0	-0.033	-0.018	70.543	0.044	0.044	0.000	0.000	0.000	0.000
84	B	136	SER	0	0.014	0.014	74.154	-0.019	-0.019	0.000	0.000	0.000	0.000
85	B	137	THR	0	-0.025	-0.025	77.193	0.002	0.002	0.000	0.000	0.000	0.000
86	B	138	GLU	-1	-0.881	-0.929	80.462	-4.016	-4.016	0.000	0.000	0.000	0.000
87	B	139	GLU	-1	-0.959	-0.986	83.591	-3.630	-3.630	0.000	0.000	0.000	0.000
88	B	140	ILE	0	-0.079	-0.035	86.814	-0.011	-0.011	0.000	0.000	0.000	0.000
89	B	141	PRO	0	0.027	0.007	89.559	0.033	0.033	0.000	0.000	0.000	0.000
90	B	142	PHE	0	0.000	0.003	92.978	0.016	0.016	0.000	0.000	0.000	0.000
91	B	143	ASP	-1	-0.899	-0.931	96.076	-3.368	-3.368	0.000	0.000	0.000	0.000
92	B	144	LYS	1	0.892	0.940	98.916	3.275	3.275	0.000	0.000	0.000	0.000
93	B	145	LYS	1	0.980	0.981	101.741	3.227	3.227	0.000	0.000	0.000	0.000
94	B	146	ARG	1	0.939	0.948	105.298	2.944	2.944	0.000	0.000	0.000	0.000
95	B	147	GLU	-1	-0.929	-0.948	109.119	-2.906	-2.906	0.000	0.000	0.000	0.000
96	B	159	VAL	0	-0.043	-0.035	106.119	0.012	0.012	0.000	0.000	0.000	0.000
97	B	160	LYS	1	0.898	0.957	107.960	2.926	2.926	0.000	0.000	0.000	0.000
98	B	161	GLN	0	0.038	0.024	101.681	0.001	0.001	0.000	0.000	0.000	0.000
99	B	162	LYS	1	0.916	0.969	99.603	3.277	3.277	0.000	0.000	0.000	0.000
100	B	163	GLY	0	0.026	0.010	99.655	-0.016	-0.016	0.000	0.000	0.000	0.000
101	B	164	GLU	-1	-0.963	-0.990	94.910	-3.426	-3.426	0.000	0.000	0.000	0.000
102	B	165	PRO	0	0.039	0.033	91.232	0.003	0.003	0.000	0.000	0.000	0.000
103	B	166	GLY	0	0.016	-0.001	90.361	-0.007	-0.007	0.000	0.000	0.000	0.000
104	B	167	THR	0	-0.009	-0.016	85.182	-0.011	-0.011	0.000	0.000	0.000	0.000
105	B	168	LYS	1	0.937	0.974	82.007	3.915	3.915	0.000	0.000	0.000	0.000
106	B	169	THR	0	0.017	0.017	77.214	-0.012	-0.012	0.000	0.000	0.000	0.000
107	B	170	ILE	0	0.001	0.003	75.443	0.007	0.007	0.000	0.000	0.000	0.000
108	B	171	THR	0	0.009	-0.005	71.748	-0.027	-0.027	0.000	0.000	0.000	0.000
109	B	172	THR	0	0.023	0.008	69.038	0.023	0.023	0.000	0.000	0.000	0.000
110	B	173	PRO	0	0.018	0.031	66.377	-0.038	-0.038	0.000	0.000	0.000	0.000
111	B	174	THR	0	-0.014	-0.020	63.838	-0.020	-0.020	0.000	0.000	0.000	0.000
112	B	175	THR	0	0.000	0.010	58.860	-0.002	-0.002	0.000	0.000	0.000	0.000
113	B	176	LYS	1	0.977	0.986	57.278	5.604	5.604	0.000	0.000	0.000	0.000
114	B	177	ASN	0	0.092	0.050	51.005	-0.112	-0.112	0.000	0.000	0.000	0.000
115	B	178	PRO	0	-0.059	-0.041	51.233	0.085	0.085	0.000	0.000	0.000	0.000
116	B	179	LEU	0	0.008	0.011	47.164	0.033	0.033	0.000	0.000	0.000	0.000
117	B	180	THR	0	-0.050	-0.051	51.191	-0.018	-0.018	0.000	0.000	0.000	0.000
118	B	181	GLY	0	-0.036	-0.011	53.570	0.094	0.094	0.000	0.000	0.000	0.000
119	B	182	GLU	-1	-0.892	-0.906	54.707	-5.754	-5.754	0.000	0.000	0.000	0.000
120	B	183	LYS	1	0.883	0.938	57.677	4.884	4.884	0.000	0.000	0.000	0.000
121	B	184	VAL	0	-0.033	-0.016	55.631	-0.036	-0.036	0.000	0.000	0.000	0.000
122	B	185	GLY	0	-0.011	0.002	59.020	-0.001	-0.001	0.000	0.000	0.000	0.000
123	B	186	GLU	-1	-0.911	-0.956	61.962	-4.771	-4.771	0.000	0.000	0.000	0.000
124	B	187	GLY	0	-0.025	-0.009	65.555	-0.022	-0.022	0.000	0.000	0.000	0.000
125	B	188	LYS	1	0.907	0.939	66.925	4.721	4.721	0.000	0.000	0.000	0.000
126	B	189	SER	0	0.034	0.005	70.386	-0.018	-0.018	0.000	0.000	0.000	0.000
127	B	190	THR	0	-0.053	-0.020	73.163	0.038	0.038	0.000	0.000	0.000	0.000
128	B	191	GLU	-1	-0.841	-0.926	75.578	-4.040	-4.040	0.000	0.000	0.000	0.000
129	B	192	LYS	1	0.932	0.968	79.197	3.997	3.997	0.000	0.000	0.000	0.000
130	B	193	VAL	0	0.005	-0.001	81.149	0.002	0.002	0.000	0.000	0.000	0.000
131	B	194	THR	0	-0.070	-0.036	82.009	-0.006	-0.006	0.000	0.000	0.000	0.000
132	B	195	LYS	1	0.862	0.951	85.028	3.573	3.573	0.000	0.000	0.000	0.000
133	B	196	GLN	0	0.061	0.027	88.676	0.000	0.000	0.000	0.000	0.000	0.000
134	B	197	PRO	0	-0.004	-0.005	91.147	0.012	0.012	0.000	0.000	0.000	0.000
135	B	198	VAL	0	-0.017	-0.003	93.560	0.016	0.016	0.000	0.000	0.000	0.000
136	B	199	ASP	-1	-0.862	-0.935	97.049	-3.295	-3.295	0.000	0.000	0.000	0.000
137	B	200	GLU	-1	-0.953	-0.976	99.895	-3.161	-3.161	0.000	0.000	0.000	0.000
138	B	201	ILE	0	-0.024	-0.008	102.411	0.020	0.020	0.000	0.000	0.000	0.000
139	B	202	THR	0	0.018	0.004	105.884	0.024	0.024	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:16:LYS)