FMO DATABASE

FMODB ID: K29Y3

Calculation Name: 5TU9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5TU9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-859812.099103
FMO2-HF: Nuclear repulsion	807740.559383
FMO2-HF: Total energy	-52071.53972
FMO2-MP2: Total energy	-52226.455985

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:11:GLU)

Summations of interaction energy for fragment #1(A:11:GLU)

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.
-49.007	-45.828	20.361	-11.717	-11.821	0.054

Interaction energy analysis for fragmet #1(A:11:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.916 / q_NPA : -0.947

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	13	PRO	0	0.009	0.009	3.416	1.677	3.884	0.028	-0.928	-1.307	0.002
4	A	14	PHE	0	-0.006	-0.003	5.021	-1.801	-1.722	-0.001	-0.003	-0.076	0.000
5	A	15	ASP	-1	-0.861	-0.928	7.561	19.129	19.129	0.000	0.000	0.000	0.000
6	A	16	LYS	1	0.903	0.949	11.175	-21.671	-21.671	0.000	0.000	0.000	0.000
7	A	17	LYS	1	0.933	0.973	13.883	-17.828	-17.828	0.000	0.000	0.000	0.000
8	A	18	ARG	1	0.857	0.920	17.272	-13.194	-13.194	0.000	0.000	0.000	0.000
9	A	19	GLU	-1	-0.914	-0.951	20.647	13.434	13.434	0.000	0.000	0.000	0.000
10	A	20	PHE	0	0.038	0.017	23.705	-0.031	-0.031	0.000	0.000	0.000	0.000
11	A	21	ASN	0	-0.013	-0.023	26.479	-0.352	-0.352	0.000	0.000	0.000	0.000
12	A	22	PRO	0	-0.028	-0.014	28.527	-0.062	-0.062	0.000	0.000	0.000	0.000
13	A	23	ASP	-1	-0.929	-0.959	30.296	9.705	9.705	0.000	0.000	0.000	0.000
14	A	24	LEU	0	-0.116	-0.041	25.843	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	25	LYS	1	0.950	0.965	30.620	-9.376	-9.376	0.000	0.000	0.000	0.000
16	A	26	PRO	0	0.016	-0.011	31.548	0.308	0.308	0.000	0.000	0.000	0.000
17	A	27	GLY	0	-0.032	-0.004	30.470	-0.096	-0.096	0.000	0.000	0.000	0.000
18	A	28	GLU	-1	-0.945	-0.949	27.817	10.958	10.958	0.000	0.000	0.000	0.000
19	A	29	GLU	-1	-0.836	-0.944	22.975	13.183	13.183	0.000	0.000	0.000	0.000
20	A	30	ARG	1	0.860	0.940	22.945	-12.281	-12.281	0.000	0.000	0.000	0.000
21	A	31	VAL	0	-0.009	0.003	16.411	0.197	0.197	0.000	0.000	0.000	0.000
22	A	32	LYS	1	0.894	0.971	19.508	-14.013	-14.013	0.000	0.000	0.000	0.000
23	A	33	GLN	0	-0.073	-0.058	14.210	-0.895	-0.895	0.000	0.000	0.000	0.000
24	A	34	LYS	1	0.852	0.919	9.316	-30.219	-30.219	0.000	0.000	0.000	0.000
25	A	35	GLY	0	0.069	0.035	10.276	0.267	0.267	0.000	0.000	0.000	0.000
26	A	36	GLU	-1	-0.906	-0.947	7.677	38.285	38.285	0.000	0.000	0.000	0.000
27	A	37	PRO	0	0.026	0.020	2.589	-6.492	-4.852	1.023	-1.120	-1.542	0.009
28	A	38	GLY	0	0.019	0.038	3.841	-0.733	-0.251	0.003	-0.131	-0.353	0.000
29	A	39	THR	0	0.046	0.022	2.428	3.107	6.634	3.590	-3.525	-3.591	-0.006
30	A	40	LYS	1	0.891	0.921	1.899	-85.205	-89.961	15.718	-6.010	-4.952	0.049
31	A	65	ILE	0	-0.036	-0.034	7.389	0.639	0.639	0.000	0.000	0.000	0.000
32	A	66	THR	0	0.012	0.007	7.665	-0.898	-0.898	0.000	0.000	0.000	0.000
33	A	67	LYS	1	0.883	0.951	5.449	-44.322	-44.322	0.000	0.000	0.000	0.000
34	A	68	GLN	0	0.007	0.003	6.732	4.641	4.641	0.000	0.000	0.000	0.000
35	A	69	PRO	0	-0.023	-0.020	6.160	0.890	0.890	0.000	0.000	0.000	0.000
36	A	70	VAL	0	-0.016	-0.004	7.844	-2.947	-2.947	0.000	0.000	0.000	0.000
37	A	71	ASP	-1	-0.853	-0.932	10.017	22.832	22.832	0.000	0.000	0.000	0.000
38	A	72	GLU	-1	-0.906	-0.960	11.948	21.367	21.367	0.000	0.000	0.000	0.000
39	A	73	ILE	0	-0.056	-0.010	13.299	-0.780	-0.780	0.000	0.000	0.000	0.000
40	A	74	THR	0	0.000	-0.003	17.069	-0.028	-0.028	0.000	0.000	0.000	0.000
41	A	75	GLU	-1	-0.795	-0.901	19.630	12.531	12.531	0.000	0.000	0.000	0.000
42	A	76	TYR	0	-0.065	-0.080	23.320	0.373	0.373	0.000	0.000	0.000	0.000
43	A	77	GLY	0	0.049	0.039	26.205	-0.164	-0.164	0.000	0.000	0.000	0.000
44	A	78	GLY	0	-0.005	-0.018	29.978	0.080	0.080	0.000	0.000	0.000	0.000
45	A	79	GLU	-1	-0.896	-0.954	32.810	9.191	9.191	0.000	0.000	0.000	0.000
46	A	80	GLU	-1	-0.927	-0.977	35.389	7.842	7.842	0.000	0.000	0.000	0.000
47	A	81	ILE	0	-0.070	-0.019	38.717	-0.070	-0.070	0.000	0.000	0.000	0.000
48	A	82	LYS	1	0.919	0.955	41.198	-7.587	-7.587	0.000	0.000	0.000	0.000
49	A	83	PRO	0	0.026	0.015	44.856	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	84	GLY	0	0.013	0.023	48.050	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	85	HIS	0	-0.049	-0.043	51.271	0.054	0.054	0.000	0.000	0.000	0.000
52	A	86	LYS	1	0.914	0.970	54.675	-5.766	-5.766	0.000	0.000	0.000	0.000
53	A	87	ASP	-1	-0.807	-0.910	57.908	5.234	5.234	0.000	0.000	0.000	0.000
54	A	88	GLU	-1	-0.953	-0.994	59.237	5.432	5.432	0.000	0.000	0.000	0.000
55	A	89	PHE	0	-0.027	-0.023	62.904	-0.059	-0.059	0.000	0.000	0.000	0.000
56	A	90	ASP	-1	-0.844	-0.926	64.962	4.960	4.960	0.000	0.000	0.000	0.000
57	A	91	PRO	0	-0.047	-0.031	66.944	-0.049	-0.049	0.000	0.000	0.000	0.000
58	A	92	ASN	0	-0.055	-0.038	68.884	-0.137	-0.137	0.000	0.000	0.000	0.000
59	A	93	ALA	0	0.023	0.035	66.662	0.003	0.003	0.000	0.000	0.000	0.000
60	A	94	PRO	0	-0.015	-0.017	67.862	-0.087	-0.087	0.000	0.000	0.000	0.000
61	A	95	LYS	1	0.860	0.899	70.495	-4.128	-4.128	0.000	0.000	0.000	0.000
62	A	96	GLY	0	-0.069	-0.041	71.705	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	97	SER	0	-0.083	-0.039	66.964	0.058	0.058	0.000	0.000	0.000	0.000
64	A	98	GLN	0	0.025	-0.001	61.981	-0.088	-0.088	0.000	0.000	0.000	0.000
65	A	99	GLU	-1	-0.967	-0.979	59.500	5.413	5.413	0.000	0.000	0.000	0.000
66	A	100	ASP	-1	-0.854	-0.905	56.788	5.474	5.474	0.000	0.000	0.000	0.000
67	A	101	VAL	0	-0.057	-0.033	53.836	0.047	0.047	0.000	0.000	0.000	0.000
68	A	102	PRO	0	-0.031	-0.017	50.392	0.033	0.033	0.000	0.000	0.000	0.000
69	A	103	GLY	0	0.030	0.021	49.958	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	104	LYS	1	0.859	0.915	44.899	-6.624	-6.624	0.000	0.000	0.000	0.000
71	A	105	PRO	0	0.037	0.022	41.544	-0.084	-0.084	0.000	0.000	0.000	0.000
72	A	106	GLY	0	0.022	0.009	42.037	0.019	0.019	0.000	0.000	0.000	0.000
73	A	107	VAL	0	-0.033	-0.025	35.502	0.162	0.162	0.000	0.000	0.000	0.000
74	A	108	LYS	1	0.849	0.949	36.048	-8.726	-8.726	0.000	0.000	0.000	0.000
75	A	109	ASN	0	0.083	0.039	32.160	0.399	0.399	0.000	0.000	0.000	0.000
76	A	110	PRO	0	-0.029	-0.002	30.146	-0.255	-0.255	0.000	0.000	0.000	0.000
77	A	111	ASP	-1	-0.830	-0.875	28.538	10.880	10.880	0.000	0.000	0.000	0.000
78	A	112	THR	0	-0.073	-0.080	31.487	-0.162	-0.162	0.000	0.000	0.000	0.000
79	A	113	GLY	0	-0.073	-0.045	34.647	-0.264	-0.264	0.000	0.000	0.000	0.000
80	A	114	GLU	-1	-0.881	-0.900	35.736	8.364	8.364	0.000	0.000	0.000	0.000
81	A	115	VAL	0	-0.014	-0.027	37.936	0.169	0.169	0.000	0.000	0.000	0.000
82	A	116	VAL	0	-0.016	-0.002	35.265	0.006	0.006	0.000	0.000	0.000	0.000
83	A	117	THR	0	-0.047	-0.026	38.645	-0.055	-0.055	0.000	0.000	0.000	0.000
84	A	118	PRO	0	0.010	0.010	41.256	0.052	0.052	0.000	0.000	0.000	0.000
85	A	119	PRO	0	0.026	0.012	44.506	0.050	0.050	0.000	0.000	0.000	0.000
86	A	120	VAL	0	-0.095	-0.048	45.806	-0.115	-0.115	0.000	0.000	0.000	0.000
87	A	121	ASP	-1	-0.868	-0.937	49.028	6.256	6.256	0.000	0.000	0.000	0.000
88	A	122	ASP	-1	-0.840	-0.918	50.840	6.312	6.312	0.000	0.000	0.000	0.000
89	A	123	VAL	0	-0.071	-0.039	53.075	-0.077	-0.077	0.000	0.000	0.000	0.000
90	A	124	THR	0	0.003	0.016	56.693	0.045	0.045	0.000	0.000	0.000	0.000
91	A	125	LYS	1	0.913	0.960	58.738	-5.510	-5.510	0.000	0.000	0.000	0.000
92	A	126	TYR	0	0.012	0.005	62.583	-0.027	-0.027	0.000	0.000	0.000	0.000
93	A	127	GLY	0	0.038	0.033	66.264	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	128	PRO	0	-0.034	-0.003	69.243	-0.027	-0.027	0.000	0.000	0.000	0.000
95	A	129	VAL	0	0.013	-0.005	72.154	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	130	ASP	-1	-0.818	-0.882	74.785	4.073	4.073	0.000	0.000	0.000	0.000
97	A	131	GLY	0	-0.015	-0.023	78.055	0.043	0.043	0.000	0.000	0.000	0.000
98	A	132	ASP	-1	-0.912	-0.942	79.978	3.913	3.913	0.000	0.000	0.000	0.000
99	A	133	SER	0	-0.053	-0.035	83.391	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	134	ILE	0	0.011	0.010	85.961	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	135	THR	0	-0.017	-0.019	88.873	-0.015	-0.015	0.000	0.000	0.000	0.000
102	A	136	SER	0	-0.014	0.006	92.277	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	137	THR	0	-0.015	-0.012	95.807	0.005	0.005	0.000	0.000	0.000	0.000
104	A	138	GLU	-1	-0.886	-0.939	99.266	3.187	3.187	0.000	0.000	0.000	0.000
105	A	139	GLU	-1	-0.941	-0.985	102.449	3.053	3.053	0.000	0.000	0.000	0.000
106	A	140	ILE	0	-0.079	-0.038	104.388	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	141	PRO	0	0.029	0.009	107.805	-0.021	-0.021	0.000	0.000	0.000	0.000
108	A	165	PRO	0	0.030	0.018	110.126	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	166	GLY	0	0.006	-0.007	107.824	0.008	0.008	0.000	0.000	0.000	0.000
110	A	167	THR	0	0.008	0.014	102.588	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	168	LYS	1	0.842	0.929	100.668	-3.216	-3.216	0.000	0.000	0.000	0.000
112	A	169	THR	0	0.000	-0.010	94.862	0.001	0.001	0.000	0.000	0.000	0.000
113	A	170	ILE	0	0.002	0.004	94.166	0.007	0.007	0.000	0.000	0.000	0.000
114	A	171	THR	0	0.011	-0.006	89.368	0.017	0.017	0.000	0.000	0.000	0.000
115	A	172	THR	0	0.049	0.043	86.959	-0.022	-0.022	0.000	0.000	0.000	0.000
116	A	173	PRO	0	-0.001	0.032	84.145	0.020	0.020	0.000	0.000	0.000	0.000
117	A	174	THR	0	0.005	-0.007	82.029	0.018	0.018	0.000	0.000	0.000	0.000
118	A	175	THR	0	-0.006	0.004	76.916	0.028	0.028	0.000	0.000	0.000	0.000
119	A	176	LYS	1	0.954	0.975	75.366	-4.267	-4.267	0.000	0.000	0.000	0.000
120	A	177	ASN	0	0.101	0.054	69.018	0.067	0.067	0.000	0.000	0.000	0.000
121	A	178	PRO	0	-0.045	-0.022	69.289	-0.046	-0.046	0.000	0.000	0.000	0.000
122	A	179	LEU	0	0.022	0.016	65.223	-0.023	-0.023	0.000	0.000	0.000	0.000
123	A	180	THR	0	-0.015	-0.005	69.115	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	181	GLY	0	-0.040	-0.020	71.653	-0.050	-0.050	0.000	0.000	0.000	0.000
125	A	182	GLU	-1	-0.979	-0.982	73.721	4.293	4.293	0.000	0.000	0.000	0.000
126	A	183	LYS	1	0.833	0.893	75.850	-3.864	-3.864	0.000	0.000	0.000	0.000
127	A	184	VAL	0	0.002	0.002	73.640	0.016	0.016	0.000	0.000	0.000	0.000
128	A	185	GLY	0	-0.001	0.003	77.083	0.006	0.006	0.000	0.000	0.000	0.000
129	A	186	GLU	-1	-0.867	-0.919	80.037	3.769	3.769	0.000	0.000	0.000	0.000
130	A	187	GLY	0	-0.018	-0.011	83.535	0.020	0.020	0.000	0.000	0.000	0.000
131	A	188	LYS	1	0.935	0.958	84.652	-3.642	-3.642	0.000	0.000	0.000	0.000
132	A	189	SER	0	0.007	-0.027	88.007	0.007	0.007	0.000	0.000	0.000	0.000
133	A	190	THR	0	-0.090	-0.037	90.722	-0.030	-0.030	0.000	0.000	0.000	0.000
134	A	191	GLU	-1	-0.819	-0.908	93.318	3.296	3.296	0.000	0.000	0.000	0.000
135	A	192	LYS	1	0.896	0.942	96.115	-3.294	-3.294	0.000	0.000	0.000	0.000
136	A	193	VAL	0	0.035	0.013	98.071	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	194	THR	0	-0.028	-0.001	98.506	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	195	LYS	1	0.917	0.977	101.158	-3.031	-3.031	0.000	0.000	0.000	0.000
139	A	196	GLN	0	0.038	0.018	104.193	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:GLU)