FMO DATABASE

FMODB ID: 72K7K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-872525.569586
FMO2-HF: Nuclear repulsion	819867.675769
FMO2-HF: Total energy	-52657.893816
FMO2-MP2: Total energy	-52814.65

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.
-246.66	-249.676	42.966	-21.036	-18.911	-0.213

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 : 0.799 / q_NPA : 0.885

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	0.851	0.909	2.953	30.822	34.452	0.173	-1.585	-2.218	0.003
4	B	19	GLU	-1	-0.827	-0.898	5.238	-27.123	-27.101	-0.001	-0.002	-0.018	0.000
5	B	20	PHE	0	0.075	0.039	8.991	-1.015	-1.015	0.000	0.000	0.000	0.000
6	B	21	ASN	0	-0.067	-0.066	11.593	0.756	0.756	0.000	0.000	0.000	0.000
7	B	22	PRO	0	0.058	0.032	13.390	-0.235	-0.235	0.000	0.000	0.000	0.000
8	B	23	ASP	-1	-0.885	-0.910	15.646	-17.572	-17.572	0.000	0.000	0.000	0.000
9	B	24	LEU	0	-0.069	-0.040	10.006	-0.981	-0.981	0.000	0.000	0.000	0.000
10	B	25	LYS	1	0.810	0.894	14.465	21.053	21.053	0.000	0.000	0.000	0.000
11	B	26	PRO	0	0.043	-0.002	14.212	-1.411	-1.411	0.000	0.000	0.000	0.000
12	B	27	GLY	0	-0.021	0.006	13.108	0.238	0.238	0.000	0.000	0.000	0.000
13	B	28	GLU	-1	-0.833	-0.873	10.893	-23.226	-23.226	0.000	0.000	0.000	0.000
14	B	29	GLU	-1	-0.822	-0.907	4.221	-57.166	-56.977	-0.001	-0.041	-0.146	0.000
15	B	30	ARG	1	0.782	0.884	6.877	25.285	25.285	0.000	0.000	0.000	0.000
16	B	31	VAL	0	0.017	0.000	3.637	-0.028	0.150	0.000	-0.025	-0.153	0.000
17	B	32	LYS	1	0.847	0.934	5.689	32.729	32.729	0.000	0.000	0.000	0.000
18	B	33	GLN	0	0.000	-0.003	6.825	4.918	4.918	0.000	0.000	0.000	0.000
19	B	34	LYS	1	0.943	0.962	6.296	26.883	26.883	0.000	0.000	0.000	0.000
20	B	72	GLU	-1	-0.818	-0.880	1.729	-151.207	-161.921	37.098	-14.941	-11.442	-0.170
21	B	73	ILE	0	0.036	0.015	2.582	-7.825	-5.616	1.347	-1.930	-1.626	-0.020
22	B	74	THR	0	-0.040	-0.039	2.070	-3.464	-2.145	4.350	-2.447	-3.222	-0.026
23	B	75	GLU	-1	-0.762	-0.851	4.222	-25.499	-25.348	0.000	-0.065	-0.086	0.000
24	B	76	TYR	0	-0.053	-0.081	7.078	-1.838	-1.838	0.000	0.000	0.000	0.000
25	B	77	GLY	0	0.058	0.042	9.145	1.836	1.836	0.000	0.000	0.000	0.000
26	B	78	GLY	0	-0.011	-0.005	12.601	-0.812	-0.812	0.000	0.000	0.000	0.000
27	B	79	GLU	-1	-0.804	-0.902	15.350	-17.658	-17.658	0.000	0.000	0.000	0.000
28	B	80	GLU	-1	-0.826	-0.915	17.723	-13.697	-13.697	0.000	0.000	0.000	0.000
29	B	81	ILE	0	-0.045	-0.006	21.118	0.367	0.367	0.000	0.000	0.000	0.000
30	B	82	LYS	1	0.833	0.892	23.228	13.428	13.428	0.000	0.000	0.000	0.000
31	B	83	PRO	0	-0.003	0.015	26.617	0.024	0.024	0.000	0.000	0.000	0.000
32	B	84	GLY	0	0.015	0.017	29.909	0.043	0.043	0.000	0.000	0.000	0.000
33	B	85	HIS	0	-0.054	-0.052	33.136	-0.115	-0.115	0.000	0.000	0.000	0.000
34	B	86	LYS	1	0.846	0.918	35.761	8.937	8.937	0.000	0.000	0.000	0.000
35	B	87	ASP	-1	-0.829	-0.905	39.698	-7.385	-7.385	0.000	0.000	0.000	0.000
36	B	88	GLU	-1	-0.950	-0.999	40.297	-7.972	-7.972	0.000	0.000	0.000	0.000
37	B	89	PHE	0	-0.006	-0.026	44.559	0.148	0.148	0.000	0.000	0.000	0.000
38	B	90	ASP	-1	-0.774	-0.883	46.725	-6.851	-6.851	0.000	0.000	0.000	0.000
39	B	91	PRO	0	-0.037	-0.025	48.751	0.079	0.079	0.000	0.000	0.000	0.000
40	B	92	ASN	0	-0.078	-0.048	49.804	0.243	0.243	0.000	0.000	0.000	0.000
41	B	93	ALA	0	0.008	0.025	48.453	0.019	0.019	0.000	0.000	0.000	0.000
42	B	94	PRO	0	-0.015	-0.018	50.171	0.135	0.135	0.000	0.000	0.000	0.000
43	B	95	LYS	1	0.818	0.897	52.825	5.376	5.376	0.000	0.000	0.000	0.000
44	B	96	GLY	0	-0.037	-0.025	54.325	0.061	0.061	0.000	0.000	0.000	0.000
45	B	97	SER	0	-0.091	-0.050	49.445	-0.088	-0.088	0.000	0.000	0.000	0.000
46	B	98	GLN	0	0.009	-0.010	44.150	0.187	0.187	0.000	0.000	0.000	0.000
47	B	99	GLU	-1	-0.898	-0.938	42.225	-7.438	-7.438	0.000	0.000	0.000	0.000
48	B	100	ASP	-1	-0.820	-0.869	39.765	-7.712	-7.712	0.000	0.000	0.000	0.000
49	B	101	VAL	0	-0.039	-0.025	35.967	-0.084	-0.084	0.000	0.000	0.000	0.000
50	B	102	PRO	0	0.012	0.008	33.209	-0.147	-0.147	0.000	0.000	0.000	0.000
51	B	103	GLY	0	0.079	0.063	31.704	-0.039	-0.039	0.000	0.000	0.000	0.000
52	B	104	LYS	1	0.735	0.839	26.943	10.122	10.122	0.000	0.000	0.000	0.000
53	B	105	PRO	0	-0.006	0.009	23.375	0.215	0.215	0.000	0.000	0.000	0.000
54	B	106	GLY	0	0.032	0.019	24.159	0.009	0.009	0.000	0.000	0.000	0.000
55	B	107	VAL	0	-0.062	-0.036	18.004	-0.561	-0.561	0.000	0.000	0.000	0.000
56	B	108	LYS	1	0.828	0.907	17.806	16.840	16.840	0.000	0.000	0.000	0.000
57	B	109	ASN	0	0.001	-0.015	15.138	-1.978	-1.978	0.000	0.000	0.000	0.000
58	B	110	PRO	0	-0.050	-0.017	12.406	0.906	0.906	0.000	0.000	0.000	0.000
59	B	111	ASP	-1	-0.864	-0.907	11.408	-25.044	-25.044	0.000	0.000	0.000	0.000
60	B	112	THR	0	-0.028	-0.019	14.592	0.944	0.944	0.000	0.000	0.000	0.000
61	B	113	GLY	0	-0.025	-0.009	17.999	0.922	0.922	0.000	0.000	0.000	0.000
62	B	114	GLU	-1	-0.905	-0.947	19.111	-15.431	-15.431	0.000	0.000	0.000	0.000
63	B	115	VAL	0	0.007	-0.004	20.558	-0.601	-0.601	0.000	0.000	0.000	0.000
64	B	116	VAL	0	-0.001	0.011	18.300	0.401	0.401	0.000	0.000	0.000	0.000
65	B	117	THR	0	-0.067	-0.031	21.717	0.144	0.144	0.000	0.000	0.000	0.000
66	B	118	PRO	0	0.044	0.016	24.049	-0.214	-0.214	0.000	0.000	0.000	0.000
67	B	119	PRO	0	0.021	0.022	26.860	-0.188	-0.188	0.000	0.000	0.000	0.000
68	B	120	VAL	0	-0.061	-0.028	27.976	0.325	0.325	0.000	0.000	0.000	0.000
69	B	121	ASP	-1	-0.830	-0.907	30.898	-9.770	-9.770	0.000	0.000	0.000	0.000
70	B	122	ASP	-1	-0.828	-0.921	32.659	-9.693	-9.693	0.000	0.000	0.000	0.000
71	B	123	VAL	0	-0.047	-0.019	35.033	0.129	0.129	0.000	0.000	0.000	0.000
72	B	124	THR	0	-0.003	0.002	38.581	-0.058	-0.058	0.000	0.000	0.000	0.000
73	B	125	LYS	1	0.816	0.898	41.951	7.452	7.452	0.000	0.000	0.000	0.000
74	B	126	TYR	0	-0.024	-0.024	44.320	0.070	0.070	0.000	0.000	0.000	0.000
75	B	127	GLY	0	0.026	0.028	48.084	-0.004	-0.004	0.000	0.000	0.000	0.000
76	B	128	PRO	0	-0.049	-0.020	51.177	0.039	0.039	0.000	0.000	0.000	0.000
77	B	129	VAL	0	0.019	0.014	53.712	0.014	0.014	0.000	0.000	0.000	0.000
78	B	130	ASP	-1	-0.799	-0.895	56.332	-5.319	-5.319	0.000	0.000	0.000	0.000
79	B	131	GLY	0	0.009	-0.004	59.775	-0.069	-0.069	0.000	0.000	0.000	0.000
80	B	132	ASP	-1	-0.858	-0.911	61.907	-5.118	-5.118	0.000	0.000	0.000	0.000
81	B	133	SER	0	-0.037	-0.007	65.096	0.011	0.011	0.000	0.000	0.000	0.000
82	B	134	ILE	0	0.021	0.015	67.177	0.039	0.039	0.000	0.000	0.000	0.000
83	B	135	THR	0	-0.011	-0.009	70.174	0.020	0.020	0.000	0.000	0.000	0.000
84	B	136	SER	0	-0.049	-0.032	73.837	-0.018	-0.018	0.000	0.000	0.000	0.000
85	B	137	THR	0	-0.019	-0.025	77.133	-0.001	-0.001	0.000	0.000	0.000	0.000
86	B	138	GLU	-1	-0.845	-0.885	79.856	-4.051	-4.051	0.000	0.000	0.000	0.000
87	B	139	GLU	-1	-0.930	-0.973	83.190	-3.633	-3.633	0.000	0.000	0.000	0.000
88	B	140	ILE	0	-0.081	-0.027	86.574	-0.017	-0.017	0.000	0.000	0.000	0.000
89	B	141	PRO	0	0.047	0.021	89.155	0.035	0.035	0.000	0.000	0.000	0.000
90	B	142	PHE	0	-0.004	-0.008	92.511	0.004	0.004	0.000	0.000	0.000	0.000
91	B	143	ASP	-1	-0.826	-0.889	95.718	-3.337	-3.337	0.000	0.000	0.000	0.000
92	B	144	LYS	1	0.853	0.914	98.766	3.273	3.273	0.000	0.000	0.000	0.000
93	B	145	LYS	1	0.812	0.885	99.651	3.291	3.291	0.000	0.000	0.000	0.000
94	B	146	ARG	1	0.940	0.957	105.120	2.959	2.959	0.000	0.000	0.000	0.000
95	B	147	GLU	-1	-0.875	-0.910	108.903	-2.926	-2.926	0.000	0.000	0.000	0.000
96	B	159	VAL	0	-0.055	-0.039	105.681	0.011	0.011	0.000	0.000	0.000	0.000
97	B	160	LYS	1	0.896	0.941	108.146	2.932	2.932	0.000	0.000	0.000	0.000
98	B	161	GLN	0	0.034	0.023	100.384	0.014	0.014	0.000	0.000	0.000	0.000
99	B	162	LYS	1	0.814	0.897	99.415	3.297	3.297	0.000	0.000	0.000	0.000
100	B	163	GLY	0	0.040	0.018	99.422	-0.015	-0.015	0.000	0.000	0.000	0.000
101	B	164	GLU	-1	-0.895	-0.934	94.617	-3.441	-3.441	0.000	0.000	0.000	0.000
102	B	165	PRO	0	0.054	0.035	90.661	0.005	0.005	0.000	0.000	0.000	0.000
103	B	166	GLY	0	-0.001	0.000	89.856	0.008	0.008	0.000	0.000	0.000	0.000
104	B	167	THR	0	-0.029	-0.034	84.724	-0.001	-0.001	0.000	0.000	0.000	0.000
105	B	168	LYS	1	0.826	0.890	81.658	3.996	3.996	0.000	0.000	0.000	0.000
106	B	169	THR	0	0.011	0.009	77.322	-0.017	-0.017	0.000	0.000	0.000	0.000
107	B	170	ILE	0	0.000	0.006	74.783	0.007	0.007	0.000	0.000	0.000	0.000
108	B	171	THR	0	-0.004	-0.017	71.301	-0.025	-0.025	0.000	0.000	0.000	0.000
109	B	172	THR	0	0.009	-0.005	68.603	0.035	0.035	0.000	0.000	0.000	0.000
110	B	173	PRO	0	0.006	0.009	65.978	-0.040	-0.040	0.000	0.000	0.000	0.000
111	B	174	THR	0	-0.020	-0.020	63.502	-0.023	-0.023	0.000	0.000	0.000	0.000
112	B	175	THR	0	-0.011	-0.003	58.444	-0.013	-0.013	0.000	0.000	0.000	0.000
113	B	176	LYS	1	0.877	0.920	57.450	5.486	5.486	0.000	0.000	0.000	0.000
114	B	177	ASN	0	0.070	0.039	51.109	-0.132	-0.132	0.000	0.000	0.000	0.000
115	B	178	PRO	0	-0.024	-0.016	50.695	0.073	0.073	0.000	0.000	0.000	0.000
116	B	179	LEU	0	0.000	0.014	46.817	0.019	0.019	0.000	0.000	0.000	0.000
117	B	180	THR	0	-0.083	-0.071	50.778	-0.004	-0.004	0.000	0.000	0.000	0.000
118	B	181	GLY	0	-0.027	-0.007	53.567	0.099	0.099	0.000	0.000	0.000	0.000
119	B	182	GLU	-1	-0.874	-0.903	53.989	-5.899	-5.899	0.000	0.000	0.000	0.000
120	B	183	LYS	1	0.820	0.902	57.670	4.925	4.925	0.000	0.000	0.000	0.000
121	B	184	VAL	0	-0.022	-0.012	55.384	-0.019	-0.019	0.000	0.000	0.000	0.000
122	B	185	GLY	0	-0.005	0.008	58.772	-0.014	-0.014	0.000	0.000	0.000	0.000
123	B	186	GLU	-1	-0.845	-0.923	61.375	-4.847	-4.847	0.000	0.000	0.000	0.000
124	B	187	GLY	0	-0.006	0.005	64.907	-0.025	-0.025	0.000	0.000	0.000	0.000
125	B	188	LYS	1	0.900	0.937	66.446	4.820	4.820	0.000	0.000	0.000	0.000
126	B	189	SER	0	0.050	0.025	69.866	-0.035	-0.035	0.000	0.000	0.000	0.000
127	B	190	THR	0	-0.053	-0.011	72.369	0.035	0.035	0.000	0.000	0.000	0.000
128	B	191	GLU	-1	-0.784	-0.888	74.922	-4.067	-4.067	0.000	0.000	0.000	0.000
129	B	192	LYS	1	0.894	0.946	78.482	3.969	3.969	0.000	0.000	0.000	0.000
130	B	193	VAL	0	0.024	0.015	80.638	0.001	0.001	0.000	0.000	0.000	0.000
131	B	194	THR	0	-0.033	-0.011	81.663	0.007	0.007	0.000	0.000	0.000	0.000
132	B	195	LYS	1	0.810	0.908	84.610	3.581	3.581	0.000	0.000	0.000	0.000
133	B	196	GLN	0	0.059	0.026	88.309	-0.019	-0.019	0.000	0.000	0.000	0.000
134	B	197	PRO	0	0.009	0.008	90.714	0.010	0.010	0.000	0.000	0.000	0.000
135	B	198	VAL	0	-0.036	-0.016	93.191	0.014	0.014	0.000	0.000	0.000	0.000
136	B	199	ASP	-1	-0.799	-0.894	96.796	-3.300	-3.300	0.000	0.000	0.000	0.000
137	B	200	GLU	-1	-0.778	-0.875	99.841	-3.231	-3.231	0.000	0.000	0.000	0.000
138	B	201	ILE	0	-0.037	0.001	102.249	0.022	0.022	0.000	0.000	0.000	0.000
139	B	202	THR	0	-0.013	-0.029	105.616	0.029	0.029	0.000	0.000	0.000	0.000

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