FMO DATABASE

FMODB ID: N29YQ

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	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	-792923.427801
FMO2-HF: Nuclear repulsion	743504.588018
FMO2-HF: Total energy	-49418.839783
FMO2-MP2: Total energy	-49566.008773

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.
-9.579	-3.816	3.148	-3.673	-5.237	-0.027

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 : -0.051 / q_NPA : -0.032

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	0.786	0.871	3.856	-0.151	1.383	-0.011	-0.683	-0.841	0.003
4	A	17	LYS	1	0.806	0.881	6.048	2.099	2.099	0.000	0.000	0.000	0.000
5	A	18	ARG	1	0.787	0.867	9.374	0.723	0.723	0.000	0.000	0.000	0.000
6	A	19	GLU	-1	-0.889	-0.924	12.490	-0.472	-0.472	0.000	0.000	0.000	0.000
7	A	20	PHE	0	0.040	0.016	15.592	-0.003	-0.003	0.000	0.000	0.000	0.000
8	A	21	ASP	-1	-0.805	-0.917	18.513	-0.368	-0.368	0.000	0.000	0.000	0.000
9	A	22	PRO	0	-0.018	-0.009	20.341	0.008	0.008	0.000	0.000	0.000	0.000
10	A	23	ASN	0	-0.090	-0.052	22.557	0.044	0.044	0.000	0.000	0.000	0.000
11	A	24	LEU	0	-0.066	-0.015	18.139	0.009	0.009	0.000	0.000	0.000	0.000
12	A	25	ALA	0	0.021	0.007	22.343	0.013	0.013	0.000	0.000	0.000	0.000
13	A	26	PRO	0	0.021	0.011	22.922	-0.029	-0.029	0.000	0.000	0.000	0.000
14	A	27	GLY	0	-0.017	-0.003	22.456	0.012	0.012	0.000	0.000	0.000	0.000
15	A	28	THR	0	-0.092	-0.046	19.831	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	29	GLU	-1	-0.788	-0.888	13.457	-0.822	-0.822	0.000	0.000	0.000	0.000
17	A	30	LYS	1	0.845	0.938	15.004	0.537	0.537	0.000	0.000	0.000	0.000
18	A	31	VAL	0	0.018	0.003	8.580	-0.037	-0.037	0.000	0.000	0.000	0.000
19	A	32	VAL	0	-0.013	0.004	10.934	0.135	0.135	0.000	0.000	0.000	0.000
20	A	33	GLN	0	-0.106	-0.059	3.958	0.443	0.577	0.000	-0.010	-0.123	0.000
21	A	70	VAL	0	-0.016	-0.010	2.737	-0.667	0.376	0.238	-0.336	-0.946	-0.001
22	A	71	ASP	-1	-0.860	-0.929	2.457	-7.154	-4.533	2.920	-2.584	-2.957	-0.029
23	A	72	GLU	-1	-0.788	-0.870	3.679	-3.373	-2.941	0.002	-0.059	-0.374	0.000
24	A	73	ILE	0	0.024	0.017	5.145	0.258	0.257	-0.001	-0.001	0.004	0.000
25	A	74	VAL	0	-0.014	-0.005	8.834	0.073	0.073	0.000	0.000	0.000	0.000
26	A	75	HIS	0	-0.009	-0.007	11.274	0.074	0.074	0.000	0.000	0.000	0.000
27	A	76	TYR	0	-0.041	-0.078	15.096	-0.032	-0.032	0.000	0.000	0.000	0.000
28	A	77	GLY	0	0.048	0.045	17.770	0.026	0.026	0.000	0.000	0.000	0.000
29	A	78	GLY	0	-0.013	-0.014	21.456	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	79	GLU	-1	-0.902	-0.960	24.136	-0.261	-0.261	0.000	0.000	0.000	0.000
31	A	80	GLU	-1	-0.792	-0.897	26.164	-0.169	-0.169	0.000	0.000	0.000	0.000
32	A	81	ILE	0	-0.065	-0.015	29.495	0.003	0.003	0.000	0.000	0.000	0.000
33	A	82	LYS	1	0.809	0.871	32.446	0.166	0.166	0.000	0.000	0.000	0.000
34	A	83	PRO	0	0.005	0.017	35.273	0.001	0.001	0.000	0.000	0.000	0.000
35	A	84	GLY	0	0.028	0.022	38.802	0.000	0.000	0.000	0.000	0.000	0.000
36	A	85	HIS	0	-0.041	-0.038	41.930	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	86	LYS	1	0.845	0.915	45.416	0.080	0.080	0.000	0.000	0.000	0.000
38	A	87	ASP	-1	-0.817	-0.888	48.541	-0.067	-0.067	0.000	0.000	0.000	0.000
39	A	88	GLU	-1	-0.829	-0.914	50.653	-0.072	-0.072	0.000	0.000	0.000	0.000
40	A	89	PHE	0	0.002	-0.008	54.051	0.002	0.002	0.000	0.000	0.000	0.000
41	A	90	ASP	-1	-0.786	-0.896	56.201	-0.059	-0.059	0.000	0.000	0.000	0.000
42	A	91	PRO	0	-0.036	-0.033	58.458	0.001	0.001	0.000	0.000	0.000	0.000
43	A	92	ASN	0	-0.075	-0.038	59.410	0.003	0.003	0.000	0.000	0.000	0.000
44	A	93	ALA	0	0.016	0.030	58.190	0.000	0.000	0.000	0.000	0.000	0.000
45	A	94	PRO	0	-0.007	-0.016	59.746	0.002	0.002	0.000	0.000	0.000	0.000
46	A	95	LYS	1	0.863	0.916	61.988	0.039	0.039	0.000	0.000	0.000	0.000
47	A	96	GLY	0	-0.046	-0.025	62.685	0.000	0.000	0.000	0.000	0.000	0.000
48	A	97	SER	0	-0.086	-0.048	58.470	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	98	GLN	0	0.003	-0.012	55.137	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	99	GLU	-1	-0.944	-0.974	50.784	-0.069	-0.069	0.000	0.000	0.000	0.000
51	A	100	ASP	-1	-0.859	-0.893	47.788	-0.074	-0.074	0.000	0.000	0.000	0.000
52	A	101	VAL	0	-0.040	-0.022	45.525	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	102	PRO	0	-0.030	-0.016	41.760	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	103	GLY	0	0.049	0.022	41.096	0.000	0.000	0.000	0.000	0.000	0.000
55	A	104	LYS	1	0.750	0.864	36.703	0.111	0.111	0.000	0.000	0.000	0.000
56	A	105	PRO	0	0.023	0.012	32.600	0.004	0.004	0.000	0.000	0.000	0.000
57	A	106	GLY	0	0.014	0.024	33.298	0.003	0.003	0.000	0.000	0.000	0.000
58	A	107	VAL	0	-0.045	-0.035	27.039	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	108	LYS	1	0.851	0.928	27.129	0.204	0.204	0.000	0.000	0.000	0.000
60	A	109	ASN	0	0.044	0.022	23.791	-0.040	-0.040	0.000	0.000	0.000	0.000
61	A	110	PRO	0	-0.003	-0.006	21.486	0.019	0.019	0.000	0.000	0.000	0.000
62	A	111	ASP	-1	-0.862	-0.883	20.251	-0.408	-0.408	0.000	0.000	0.000	0.000
63	A	112	THR	0	-0.032	-0.022	22.835	0.018	0.018	0.000	0.000	0.000	0.000
64	A	113	GLY	0	-0.017	0.002	26.508	0.021	0.021	0.000	0.000	0.000	0.000
65	A	114	GLU	-1	-0.912	-0.953	28.190	-0.179	-0.179	0.000	0.000	0.000	0.000
66	A	115	VAL	0	-0.009	-0.016	29.395	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	116	VAL	0	0.019	0.020	26.633	0.007	0.007	0.000	0.000	0.000	0.000
68	A	117	THR	0	-0.053	-0.029	30.035	0.005	0.005	0.000	0.000	0.000	0.000
69	A	118	PRO	0	0.016	0.017	32.786	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	119	PRO	0	0.018	0.010	35.667	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	120	VAL	0	-0.051	-0.030	37.132	0.006	0.006	0.000	0.000	0.000	0.000
72	A	121	ASP	-1	-0.871	-0.942	40.458	-0.105	-0.105	0.000	0.000	0.000	0.000
73	A	122	ASP	-1	-0.845	-0.914	42.055	-0.104	-0.104	0.000	0.000	0.000	0.000
74	A	123	VAL	0	-0.062	-0.038	44.106	0.003	0.003	0.000	0.000	0.000	0.000
75	A	124	THR	0	0.026	0.019	47.723	0.000	0.000	0.000	0.000	0.000	0.000
76	A	125	LYS	1	0.829	0.908	50.857	0.069	0.069	0.000	0.000	0.000	0.000
77	A	126	TYR	0	-0.038	-0.042	53.666	0.002	0.002	0.000	0.000	0.000	0.000
78	A	127	GLY	0	0.039	0.028	57.267	0.000	0.000	0.000	0.000	0.000	0.000
79	A	128	PRO	0	-0.048	-0.014	60.427	0.001	0.001	0.000	0.000	0.000	0.000
80	A	129	VAL	0	0.007	0.002	62.953	0.000	0.000	0.000	0.000	0.000	0.000
81	A	130	ASP	-1	-0.818	-0.890	65.650	-0.038	-0.038	0.000	0.000	0.000	0.000
82	A	131	GLY	0	-0.013	-0.002	69.010	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	132	ASP	-1	-0.889	-0.941	71.044	-0.032	-0.032	0.000	0.000	0.000	0.000
84	A	133	SER	0	-0.060	-0.010	74.263	0.000	0.000	0.000	0.000	0.000	0.000
85	A	134	ILE	0	0.061	0.032	77.303	0.001	0.001	0.000	0.000	0.000	0.000
86	A	135	THR	0	-0.040	-0.026	79.765	0.000	0.000	0.000	0.000	0.000	0.000
87	A	136	SER	0	-0.009	0.004	83.114	0.000	0.000	0.000	0.000	0.000	0.000
88	A	137	THR	0	-0.009	-0.006	86.832	0.000	0.000	0.000	0.000	0.000	0.000
89	A	138	GLU	-1	-0.820	-0.903	90.254	-0.022	-0.022	0.000	0.000	0.000	0.000
90	A	139	GLU	-1	-0.814	-0.894	93.592	-0.020	-0.020	0.000	0.000	0.000	0.000
91	A	140	ILE	0	-0.004	0.015	95.844	0.000	0.000	0.000	0.000	0.000	0.000
92	A	141	PRO	0	0.003	-0.005	98.402	0.000	0.000	0.000	0.000	0.000	0.000
93	A	142	PHE	0	0.038	0.003	102.252	0.000	0.000	0.000	0.000	0.000	0.000
94	A	143	ASP	-1	-0.814	-0.889	104.437	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	144	LYS	1	0.777	0.875	107.008	0.017	0.017	0.000	0.000	0.000	0.000
96	A	145	LYS	1	0.863	0.939	105.615	0.017	0.017	0.000	0.000	0.000	0.000
97	A	146	ARG	1	0.902	0.951	111.858	0.015	0.015	0.000	0.000	0.000	0.000
98	A	165	PRO	0	0.025	0.000	100.381	0.000	0.000	0.000	0.000	0.000	0.000
99	A	166	GLY	0	-0.027	0.001	98.041	0.000	0.000	0.000	0.000	0.000	0.000
100	A	167	THR	0	0.037	0.011	92.654	0.000	0.000	0.000	0.000	0.000	0.000
101	A	168	LYS	1	0.781	0.875	90.990	0.022	0.022	0.000	0.000	0.000	0.000
102	A	169	THR	0	-0.014	-0.020	87.128	0.000	0.000	0.000	0.000	0.000	0.000
103	A	170	ILE	0	-0.010	-0.001	85.170	0.000	0.000	0.000	0.000	0.000	0.000
104	A	171	THR	0	0.012	-0.005	80.310	0.000	0.000	0.000	0.000	0.000	0.000
105	A	172	THR	0	0.011	0.001	78.411	0.000	0.000	0.000	0.000	0.000	0.000
106	A	173	PRO	0	0.008	0.011	75.007	0.000	0.000	0.000	0.000	0.000	0.000
107	A	174	THR	0	-0.011	-0.019	73.166	0.000	0.000	0.000	0.000	0.000	0.000
108	A	175	THR	0	-0.013	-0.001	68.045	0.000	0.000	0.000	0.000	0.000	0.000
109	A	176	LYS	1	0.901	0.933	66.361	0.041	0.041	0.000	0.000	0.000	0.000
110	A	177	ASN	0	0.077	0.040	60.822	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	178	PRO	0	-0.048	-0.029	59.889	0.001	0.001	0.000	0.000	0.000	0.000
112	A	179	LEU	0	0.013	0.018	56.009	0.000	0.000	0.000	0.000	0.000	0.000
113	A	180	THR	0	-0.037	-0.018	59.874	0.000	0.000	0.000	0.000	0.000	0.000
114	A	181	GLY	0	-0.041	-0.013	62.764	0.001	0.001	0.000	0.000	0.000	0.000
115	A	182	GLU	-1	-0.890	-0.941	64.002	-0.044	-0.044	0.000	0.000	0.000	0.000
116	A	183	LYS	1	0.797	0.882	67.104	0.033	0.033	0.000	0.000	0.000	0.000
117	A	184	VAL	0	-0.017	-0.010	65.101	0.000	0.000	0.000	0.000	0.000	0.000
118	A	185	GLY	0	0.010	0.013	68.521	0.000	0.000	0.000	0.000	0.000	0.000
119	A	186	GLU	-1	-0.818	-0.907	71.264	-0.032	-0.032	0.000	0.000	0.000	0.000
120	A	187	GLY	0	0.017	0.020	74.884	0.000	0.000	0.000	0.000	0.000	0.000
121	A	188	LYS	1	0.896	0.932	76.146	0.028	0.028	0.000	0.000	0.000	0.000
122	A	189	SER	0	0.057	0.028	79.448	0.000	0.000	0.000	0.000	0.000	0.000
123	A	190	THR	0	-0.079	-0.028	81.944	0.001	0.001	0.000	0.000	0.000	0.000
124	A	191	GLU	-1	-0.822	-0.901	84.430	-0.023	-0.023	0.000	0.000	0.000	0.000
125	A	192	LYS	1	0.859	0.929	83.637	0.026	0.026	0.000	0.000	0.000	0.000
126	A	193	VAL	0	0.020	0.003	88.972	0.000	0.000	0.000	0.000	0.000	0.000
127	A	194	THR	0	-0.019	0.003	88.820	0.000	0.000	0.000	0.000	0.000	0.000
128	A	195	LYS	1	0.792	0.883	91.826	0.020	0.020	0.000	0.000	0.000	0.000
129	A	196	GLN	0	0.043	0.017	95.576	0.000	0.000	0.000	0.000	0.000	0.000
130	A	197	PRO	0	-0.007	0.012	98.092	0.000	0.000	0.000	0.000	0.000	0.000
131	A	198	VAL	0	-0.001	-0.005	101.269	0.000	0.000	0.000	0.000	0.000	0.000
132	A	199	ASP	-1	-0.797	-0.892	104.688	-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)