FMO DATABASE

FMODB ID: GY631

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

Total energy (hartree)

FMO2-HF: Electronic energy	-791687.411682
FMO2-HF: Nuclear repulsion	742269.739452
FMO2-HF: Total energy	-49417.67223
FMO2-MP2: Total energy	-49564.850299

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.
-7.739	-2.323	1.058	-2.397	-4.078	-0.013

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 : -0.043 / q_NPA : -0.034

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	0.851	0.918	3.800	-0.005	1.517	-0.018	-0.650	-0.854	0.003
4	A	17	LYS	1	0.836	0.907	6.122	2.102	2.102	0.000	0.000	0.000	0.000
5	A	18	ARG	1	0.831	0.905	9.519	0.756	0.756	0.000	0.000	0.000	0.000
6	A	19	GLU	-1	-0.934	-0.961	12.662	-0.394	-0.394	0.000	0.000	0.000	0.000
7	A	20	PHE	0	0.011	0.004	15.655	-0.011	-0.011	0.000	0.000	0.000	0.000
8	A	21	ASP	-1	-0.833	-0.931	18.965	-0.305	-0.305	0.000	0.000	0.000	0.000
9	A	22	PRO	0	-0.051	-0.028	20.778	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	23	ASN	0	-0.050	-0.015	23.284	0.032	0.032	0.000	0.000	0.000	0.000
11	A	24	LEU	0	-0.081	-0.022	18.333	0.010	0.010	0.000	0.000	0.000	0.000
12	A	25	ALA	0	0.038	0.025	22.501	0.019	0.019	0.000	0.000	0.000	0.000
13	A	26	PRO	0	0.011	0.020	23.054	-0.036	-0.036	0.000	0.000	0.000	0.000
14	A	27	GLY	0	0.024	0.021	22.678	0.017	0.017	0.000	0.000	0.000	0.000
15	A	28	THR	0	-0.107	-0.068	20.352	-0.021	-0.021	0.000	0.000	0.000	0.000
16	A	29	GLU	-1	-0.781	-0.907	13.310	-0.893	-0.893	0.000	0.000	0.000	0.000
17	A	30	LYS	1	0.919	0.969	14.865	0.483	0.483	0.000	0.000	0.000	0.000
18	A	31	VAL	0	0.018	-0.010	8.861	-0.050	-0.050	0.000	0.000	0.000	0.000
19	A	32	VAL	0	-0.058	-0.020	11.533	0.106	0.106	0.000	0.000	0.000	0.000
20	A	33	GLN	0	-0.074	-0.031	4.622	0.383	0.454	-0.001	-0.002	-0.069	0.000
21	A	70	VAL	0	-0.054	-0.039	2.750	-0.543	0.418	0.290	-0.278	-0.973	0.000
22	A	71	ASP	-1	-0.837	-0.904	2.838	-5.435	-2.874	0.787	-1.438	-1.909	-0.016
23	A	72	GLU	-1	-0.823	-0.903	3.747	-3.358	-3.057	0.000	-0.029	-0.273	0.000
24	A	73	ILE	0	0.003	0.007	5.524	0.191	0.191	0.000	0.000	0.000	0.000
25	A	74	VAL	0	0.000	0.000	9.259	0.063	0.063	0.000	0.000	0.000	0.000
26	A	75	HIS	0	0.042	0.023	11.607	0.073	0.073	0.000	0.000	0.000	0.000
27	A	76	TYR	0	-0.066	-0.064	15.364	-0.028	-0.028	0.000	0.000	0.000	0.000
28	A	77	GLY	0	0.045	0.027	17.996	0.031	0.031	0.000	0.000	0.000	0.000
29	A	78	GLY	0	-0.003	-0.021	21.767	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	79	GLU	-1	-0.944	-0.971	24.245	-0.288	-0.288	0.000	0.000	0.000	0.000
31	A	80	GLU	-1	-0.902	-0.971	26.773	-0.187	-0.187	0.000	0.000	0.000	0.000
32	A	81	ILE	0	-0.075	-0.027	30.121	0.003	0.003	0.000	0.000	0.000	0.000
33	A	82	LYS	1	0.890	0.930	32.111	0.183	0.183	0.000	0.000	0.000	0.000
34	A	83	PRO	0	0.034	0.023	35.912	0.001	0.001	0.000	0.000	0.000	0.000
35	A	84	GLY	0	0.007	0.025	39.301	0.001	0.001	0.000	0.000	0.000	0.000
36	A	85	HIS	0	-0.020	-0.007	42.509	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	86	LYS	1	0.905	0.962	45.932	0.085	0.085	0.000	0.000	0.000	0.000
38	A	87	ASP	-1	-0.819	-0.909	49.061	-0.072	-0.072	0.000	0.000	0.000	0.000
39	A	88	GLU	-1	-0.886	-0.952	50.685	-0.074	-0.074	0.000	0.000	0.000	0.000
40	A	89	PHE	0	0.025	-0.001	54.566	0.002	0.002	0.000	0.000	0.000	0.000
41	A	90	ASP	-1	-0.841	-0.921	56.657	-0.058	-0.058	0.000	0.000	0.000	0.000
42	A	91	PRO	0	-0.033	-0.032	58.575	0.001	0.001	0.000	0.000	0.000	0.000
43	A	92	ASN	0	-0.083	-0.043	60.511	0.003	0.003	0.000	0.000	0.000	0.000
44	A	93	ALA	0	0.035	0.043	58.706	0.000	0.000	0.000	0.000	0.000	0.000
45	A	94	PRO	0	-0.033	-0.031	60.005	0.002	0.002	0.000	0.000	0.000	0.000
46	A	95	LYS	1	0.857	0.911	62.340	0.041	0.041	0.000	0.000	0.000	0.000
47	A	96	GLY	0	-0.044	-0.029	62.931	0.000	0.000	0.000	0.000	0.000	0.000
48	A	97	SER	0	-0.074	-0.011	58.836	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	98	GLN	0	0.056	0.001	55.523	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	99	GLU	-1	-0.962	-0.967	51.204	-0.072	-0.072	0.000	0.000	0.000	0.000
51	A	100	ASP	-1	-0.863	-0.927	48.262	-0.079	-0.079	0.000	0.000	0.000	0.000
52	A	101	VAL	0	-0.050	-0.036	45.717	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	102	PRO	0	-0.007	-0.006	42.174	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	103	GLY	0	0.015	0.026	41.557	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	104	LYS	1	0.806	0.889	36.589	0.113	0.113	0.000	0.000	0.000	0.000
56	A	105	PRO	0	0.063	0.017	33.042	0.004	0.004	0.000	0.000	0.000	0.000
57	A	106	GLY	0	0.013	0.022	33.327	0.004	0.004	0.000	0.000	0.000	0.000
58	A	107	VAL	0	-0.025	-0.022	27.035	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	108	LYS	1	0.889	0.957	27.827	0.211	0.211	0.000	0.000	0.000	0.000
60	A	109	ASN	0	0.000	-0.001	23.569	-0.031	-0.031	0.000	0.000	0.000	0.000
61	A	110	PRO	0	-0.004	0.010	21.801	0.018	0.018	0.000	0.000	0.000	0.000
62	A	111	ASP	-1	-0.865	-0.894	20.058	-0.423	-0.423	0.000	0.000	0.000	0.000
63	A	112	THR	0	-0.009	-0.018	23.102	0.023	0.023	0.000	0.000	0.000	0.000
64	A	113	GLY	0	0.006	0.006	26.321	0.020	0.020	0.000	0.000	0.000	0.000
65	A	114	GLU	-1	-0.971	-0.987	28.350	-0.159	-0.159	0.000	0.000	0.000	0.000
66	A	115	VAL	0	-0.016	-0.021	29.303	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	116	VAL	0	0.018	0.018	26.766	0.006	0.006	0.000	0.000	0.000	0.000
68	A	117	THR	0	-0.045	-0.033	30.190	0.008	0.008	0.000	0.000	0.000	0.000
69	A	118	PRO	0	0.013	0.020	32.746	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	119	PRO	0	-0.012	-0.001	35.740	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	120	VAL	0	-0.042	-0.018	37.278	0.007	0.007	0.000	0.000	0.000	0.000
72	A	121	ASP	-1	-0.880	-0.956	40.706	-0.110	-0.110	0.000	0.000	0.000	0.000
73	A	122	ASP	-1	-0.889	-0.949	42.208	-0.109	-0.109	0.000	0.000	0.000	0.000
74	A	123	VAL	0	-0.057	-0.030	44.593	0.003	0.003	0.000	0.000	0.000	0.000
75	A	124	THR	0	0.027	0.032	48.268	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	125	LYS	1	0.834	0.911	50.864	0.074	0.074	0.000	0.000	0.000	0.000
77	A	126	TYR	0	0.004	-0.001	54.134	0.002	0.002	0.000	0.000	0.000	0.000
78	A	127	GLY	0	0.027	0.016	57.638	0.001	0.001	0.000	0.000	0.000	0.000
79	A	128	PRO	0	-0.045	-0.013	60.692	0.001	0.001	0.000	0.000	0.000	0.000
80	A	129	VAL	0	0.000	0.001	63.382	0.000	0.000	0.000	0.000	0.000	0.000
81	A	130	ASP	-1	-0.827	-0.915	66.057	-0.040	-0.040	0.000	0.000	0.000	0.000
82	A	131	GLY	0	-0.038	-0.035	69.407	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	132	ASP	-1	-0.926	-0.952	71.295	-0.034	-0.034	0.000	0.000	0.000	0.000
84	A	133	SER	0	-0.072	-0.022	74.515	0.001	0.001	0.000	0.000	0.000	0.000
85	A	134	ILE	0	0.062	0.016	77.329	0.000	0.000	0.000	0.000	0.000	0.000
86	A	135	THR	0	-0.041	-0.015	80.208	0.001	0.001	0.000	0.000	0.000	0.000
87	A	136	SER	0	0.059	0.031	83.468	0.000	0.000	0.000	0.000	0.000	0.000
88	A	137	THR	0	-0.051	-0.023	87.048	0.000	0.000	0.000	0.000	0.000	0.000
89	A	138	GLU	-1	-0.881	-0.946	90.338	-0.023	-0.023	0.000	0.000	0.000	0.000
90	A	139	GLU	-1	-0.950	-0.971	93.575	-0.021	-0.021	0.000	0.000	0.000	0.000
91	A	140	ILE	0	-0.027	0.010	96.264	0.000	0.000	0.000	0.000	0.000	0.000
92	A	141	PRO	0	0.021	-0.007	98.904	0.000	0.000	0.000	0.000	0.000	0.000
93	A	142	PHE	0	0.038	0.006	102.538	0.000	0.000	0.000	0.000	0.000	0.000
94	A	143	ASP	-1	-0.843	-0.916	105.011	-0.017	-0.017	0.000	0.000	0.000	0.000
95	A	144	LYS	1	0.840	0.926	107.564	0.018	0.018	0.000	0.000	0.000	0.000
96	A	145	LYS	1	0.875	0.943	105.477	0.019	0.019	0.000	0.000	0.000	0.000
97	A	146	ARG	1	0.890	0.941	111.958	0.016	0.016	0.000	0.000	0.000	0.000
98	A	165	PRO	0	0.032	-0.005	100.949	0.000	0.000	0.000	0.000	0.000	0.000
99	A	166	GLY	0	0.014	0.019	98.326	0.000	0.000	0.000	0.000	0.000	0.000
100	A	167	THR	0	-0.018	-0.028	93.424	0.000	0.000	0.000	0.000	0.000	0.000
101	A	168	LYS	1	0.880	0.942	91.960	0.023	0.023	0.000	0.000	0.000	0.000
102	A	169	THR	0	-0.023	-0.019	87.225	0.000	0.000	0.000	0.000	0.000	0.000
103	A	170	ILE	0	0.011	0.011	85.510	0.000	0.000	0.000	0.000	0.000	0.000
104	A	171	THR	0	-0.001	-0.004	80.566	0.000	0.000	0.000	0.000	0.000	0.000
105	A	172	THR	0	0.027	0.038	78.765	0.000	0.000	0.000	0.000	0.000	0.000
106	A	173	PRO	0	-0.004	0.026	75.387	0.000	0.000	0.000	0.000	0.000	0.000
107	A	174	THR	0	0.010	0.006	73.545	0.000	0.000	0.000	0.000	0.000	0.000
108	A	175	THR	0	0.007	0.016	68.561	0.000	0.000	0.000	0.000	0.000	0.000
109	A	176	LYS	1	0.960	0.983	66.794	0.045	0.045	0.000	0.000	0.000	0.000
110	A	177	ASN	0	0.118	0.058	60.710	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	178	PRO	0	-0.048	-0.023	60.648	0.001	0.001	0.000	0.000	0.000	0.000
112	A	179	LEU	0	0.013	0.016	56.680	0.000	0.000	0.000	0.000	0.000	0.000
113	A	180	THR	0	-0.007	-0.002	60.413	0.000	0.000	0.000	0.000	0.000	0.000
114	A	181	GLY	0	-0.044	-0.018	63.129	0.001	0.001	0.000	0.000	0.000	0.000
115	A	182	GLU	-1	-0.981	-0.983	65.585	-0.043	-0.043	0.000	0.000	0.000	0.000
116	A	183	LYS	1	0.818	0.886	67.382	0.034	0.034	0.000	0.000	0.000	0.000
117	A	184	VAL	0	-0.003	-0.004	65.445	0.000	0.000	0.000	0.000	0.000	0.000
118	A	185	GLY	0	0.011	0.010	68.849	0.000	0.000	0.000	0.000	0.000	0.000
119	A	186	GLU	-1	-0.873	-0.945	71.552	-0.033	-0.033	0.000	0.000	0.000	0.000
120	A	187	GLY	0	-0.044	-0.016	75.205	0.000	0.000	0.000	0.000	0.000	0.000
121	A	188	LYS	1	0.931	0.958	76.300	0.030	0.030	0.000	0.000	0.000	0.000
122	A	189	SER	0	0.014	-0.033	79.695	0.000	0.000	0.000	0.000	0.000	0.000
123	A	190	THR	0	-0.050	-0.024	82.671	0.001	0.001	0.000	0.000	0.000	0.000
124	A	191	GLU	-1	-0.834	-0.913	85.028	-0.025	-0.025	0.000	0.000	0.000	0.000
125	A	192	LYS	1	0.877	0.938	83.715	0.028	0.028	0.000	0.000	0.000	0.000
126	A	193	VAL	0	0.030	0.001	89.095	0.000	0.000	0.000	0.000	0.000	0.000
127	A	194	THR	0	-0.012	0.019	89.323	0.000	0.000	0.000	0.000	0.000	0.000
128	A	195	LYS	1	0.914	0.963	91.968	0.021	0.021	0.000	0.000	0.000	0.000
129	A	196	GLN	0	0.028	0.002	95.719	0.000	0.000	0.000	0.000	0.000	0.000
130	A	197	PRO	0	-0.033	-0.003	98.604	0.000	0.000	0.000	0.000	0.000	0.000
131	A	198	VAL	0	0.007	0.006	101.824	0.000	0.000	0.000	0.000	0.000	0.000
132	A	199	ASP	-1	-0.817	-0.906	105.228	-0.019	-0.019	0.000	0.000	0.000	0.000

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