FMO DATABASE

FMODB ID: 5N27Z

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	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	-861635.16887
FMO2-HF: Nuclear repulsion	809562.596133
FMO2-HF: Total energy	-52072.572736
FMO2-MP2: Total energy	-52227.589818

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.
-62.507	-59.668	22.067	-11.703	-13.2	0.094

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 : -0.847 / q_NPA : -0.927

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	0.002	0.007	3.690	5.443	7.629	0.026	-0.841	-1.370	0.002
4	A	14	PHE	0	-0.018	-0.007	4.921	-1.925	-1.813	-0.001	-0.004	-0.107	0.000
5	A	15	ASP	-1	-0.817	-0.887	8.052	19.566	19.566	0.000	0.000	0.000	0.000
6	A	16	LYS	1	0.759	0.845	11.196	-22.031	-22.031	0.000	0.000	0.000	0.000
7	A	17	LYS	1	0.867	0.940	14.094	-20.749	-20.749	0.000	0.000	0.000	0.000
8	A	18	ARG	1	0.804	0.854	17.345	-13.605	-13.605	0.000	0.000	0.000	0.000
9	A	19	GLU	-1	-0.820	-0.885	20.755	13.796	13.796	0.000	0.000	0.000	0.000
10	A	20	PHE	0	0.059	0.031	24.194	-0.068	-0.068	0.000	0.000	0.000	0.000
11	A	21	ASN	0	-0.055	-0.048	26.747	-0.347	-0.347	0.000	0.000	0.000	0.000
12	A	22	PRO	0	0.001	-0.003	29.009	-0.087	-0.087	0.000	0.000	0.000	0.000
13	A	23	ASP	-1	-0.855	-0.915	29.380	10.579	10.579	0.000	0.000	0.000	0.000
14	A	24	LEU	0	-0.102	-0.019	26.185	-0.066	-0.066	0.000	0.000	0.000	0.000
15	A	25	LYS	1	0.861	0.911	30.901	-9.885	-9.885	0.000	0.000	0.000	0.000
16	A	26	PRO	0	0.005	-0.021	32.039	0.291	0.291	0.000	0.000	0.000	0.000
17	A	27	GLY	0	-0.027	0.003	30.848	-0.092	-0.092	0.000	0.000	0.000	0.000
18	A	28	GLU	-1	-0.856	-0.898	28.607	10.541	10.541	0.000	0.000	0.000	0.000
19	A	29	GLU	-1	-0.779	-0.874	23.070	13.348	13.348	0.000	0.000	0.000	0.000
20	A	30	ARG	1	0.743	0.844	23.338	-12.335	-12.335	0.000	0.000	0.000	0.000
21	A	31	VAL	0	-0.012	-0.008	16.546	0.240	0.240	0.000	0.000	0.000	0.000
22	A	32	LYS	1	0.817	0.914	19.803	-13.803	-13.803	0.000	0.000	0.000	0.000
23	A	33	GLN	0	-0.065	-0.046	14.176	-0.850	-0.850	0.000	0.000	0.000	0.000
24	A	34	LYS	1	0.825	0.899	9.171	-30.337	-30.337	0.000	0.000	0.000	0.000
25	A	35	GLY	0	0.061	0.038	10.885	0.267	0.267	0.000	0.000	0.000	0.000
26	A	36	GLU	-1	-0.877	-0.937	7.486	35.086	35.086	0.000	0.000	0.000	0.000
27	A	37	PRO	0	0.031	0.021	2.688	-6.200	-4.740	3.553	-2.194	-2.819	0.025
28	A	38	GLY	0	0.022	0.024	2.613	-12.919	-11.552	1.155	-1.039	-1.482	0.012
29	A	39	THR	0	0.019	0.004	2.835	6.172	8.721	1.335	-1.465	-2.419	-0.001
30	A	40	LYS	1	0.885	0.929	1.904	-89.697	-94.532	15.999	-6.160	-5.003	0.056
31	A	65	ILE	0	-0.005	-0.002	7.097	0.566	0.566	0.000	0.000	0.000	0.000
32	A	66	THR	0	-0.044	-0.035	7.310	-1.250	-1.250	0.000	0.000	0.000	0.000
33	A	67	LYS	1	0.847	0.922	5.745	-46.809	-46.809	0.000	0.000	0.000	0.000
34	A	68	GLN	0	0.021	0.024	6.514	6.502	6.502	0.000	0.000	0.000	0.000
35	A	69	PRO	0	0.000	0.000	5.920	1.871	1.871	0.000	0.000	0.000	0.000
36	A	70	VAL	0	-0.038	-0.022	7.117	-4.083	-4.083	0.000	0.000	0.000	0.000
37	A	71	ASP	-1	-0.821	-0.923	9.977	24.570	24.570	0.000	0.000	0.000	0.000
38	A	72	GLU	-1	-0.775	-0.873	12.243	21.962	21.962	0.000	0.000	0.000	0.000
39	A	73	ILE	0	-0.071	-0.024	13.695	-0.633	-0.633	0.000	0.000	0.000	0.000
40	A	74	THR	0	-0.015	-0.015	17.473	-0.088	-0.088	0.000	0.000	0.000	0.000
41	A	75	GLU	-1	-0.768	-0.846	19.983	12.906	12.906	0.000	0.000	0.000	0.000
42	A	76	TYR	0	-0.067	-0.074	23.702	0.350	0.350	0.000	0.000	0.000	0.000
43	A	77	GLY	0	0.066	0.033	26.410	-0.151	-0.151	0.000	0.000	0.000	0.000
44	A	78	GLY	0	0.001	-0.011	30.210	0.072	0.072	0.000	0.000	0.000	0.000
45	A	79	GLU	-1	-0.845	-0.916	33.196	9.088	9.088	0.000	0.000	0.000	0.000
46	A	80	GLU	-1	-0.847	-0.919	35.528	7.877	7.877	0.000	0.000	0.000	0.000
47	A	81	ILE	0	-0.060	-0.015	38.837	-0.100	-0.100	0.000	0.000	0.000	0.000
48	A	82	LYS	1	0.835	0.884	40.712	-7.746	-7.746	0.000	0.000	0.000	0.000
49	A	83	PRO	0	0.012	0.009	44.714	0.000	0.000	0.000	0.000	0.000	0.000
50	A	84	GLY	0	0.029	0.035	48.067	0.008	0.008	0.000	0.000	0.000	0.000
51	A	85	HIS	0	-0.055	-0.048	51.179	0.056	0.056	0.000	0.000	0.000	0.000
52	A	86	LYS	1	0.823	0.913	54.590	-5.804	-5.804	0.000	0.000	0.000	0.000
53	A	87	ASP	-1	-0.819	-0.887	57.970	5.253	5.253	0.000	0.000	0.000	0.000
54	A	88	GLU	-1	-0.880	-0.942	59.030	5.517	5.517	0.000	0.000	0.000	0.000
55	A	89	PHE	0	-0.002	-0.021	62.937	-0.065	-0.065	0.000	0.000	0.000	0.000
56	A	90	ASP	-1	-0.804	-0.895	65.420	4.924	4.924	0.000	0.000	0.000	0.000
57	A	91	PRO	0	-0.045	-0.028	67.419	-0.044	-0.044	0.000	0.000	0.000	0.000
58	A	92	ASN	0	-0.089	-0.059	68.663	-0.133	-0.133	0.000	0.000	0.000	0.000
59	A	93	ALA	0	0.015	0.028	66.983	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	94	PRO	0	-0.012	-0.018	68.299	-0.080	-0.080	0.000	0.000	0.000	0.000
61	A	95	LYS	1	0.867	0.916	70.832	-4.137	-4.137	0.000	0.000	0.000	0.000
62	A	96	GLY	0	-0.056	-0.030	71.979	-0.017	-0.017	0.000	0.000	0.000	0.000
63	A	97	SER	0	-0.090	-0.047	67.320	0.060	0.060	0.000	0.000	0.000	0.000
64	A	98	GLN	0	-0.012	-0.027	61.918	-0.101	-0.101	0.000	0.000	0.000	0.000
65	A	99	GLU	-1	-0.861	-0.920	59.747	5.405	5.405	0.000	0.000	0.000	0.000
66	A	100	ASP	-1	-0.808	-0.866	57.359	5.451	5.451	0.000	0.000	0.000	0.000
67	A	101	VAL	0	-0.056	-0.028	54.133	0.055	0.055	0.000	0.000	0.000	0.000
68	A	102	PRO	0	0.011	0.010	50.681	0.048	0.048	0.000	0.000	0.000	0.000
69	A	103	GLY	0	0.065	0.051	49.918	0.004	0.004	0.000	0.000	0.000	0.000
70	A	104	LYS	1	0.738	0.841	45.379	-6.515	-6.515	0.000	0.000	0.000	0.000
71	A	105	PRO	0	0.014	0.020	41.451	-0.083	-0.083	0.000	0.000	0.000	0.000
72	A	106	GLY	0	0.031	0.023	42.263	0.011	0.011	0.000	0.000	0.000	0.000
73	A	107	VAL	0	-0.047	-0.031	35.914	0.155	0.155	0.000	0.000	0.000	0.000
74	A	108	LYS	1	0.800	0.906	35.610	-8.960	-8.960	0.000	0.000	0.000	0.000
75	A	109	ASN	0	0.034	0.006	32.265	0.447	0.447	0.000	0.000	0.000	0.000
76	A	110	PRO	0	-0.034	-0.012	30.102	-0.266	-0.266	0.000	0.000	0.000	0.000
77	A	111	ASP	-1	-0.849	-0.899	28.238	11.101	11.101	0.000	0.000	0.000	0.000
78	A	112	THR	0	-0.073	-0.066	31.365	-0.154	-0.154	0.000	0.000	0.000	0.000
79	A	113	GLY	0	-0.030	-0.016	34.638	-0.272	-0.272	0.000	0.000	0.000	0.000
80	A	114	GLU	-1	-0.864	-0.893	35.516	8.736	8.736	0.000	0.000	0.000	0.000
81	A	115	VAL	0	0.005	-0.017	38.173	0.144	0.144	0.000	0.000	0.000	0.000
82	A	116	VAL	0	0.008	0.018	35.363	-0.059	-0.059	0.000	0.000	0.000	0.000
83	A	117	THR	0	-0.060	-0.037	38.721	-0.026	-0.026	0.000	0.000	0.000	0.000
84	A	118	PRO	0	0.023	0.018	41.562	0.048	0.048	0.000	0.000	0.000	0.000
85	A	119	PRO	0	0.020	0.010	44.771	0.063	0.063	0.000	0.000	0.000	0.000
86	A	120	VAL	0	-0.063	-0.033	45.949	-0.117	-0.117	0.000	0.000	0.000	0.000
87	A	121	ASP	-1	-0.869	-0.944	49.183	6.259	6.259	0.000	0.000	0.000	0.000
88	A	122	ASP	-1	-0.831	-0.923	50.610	6.363	6.363	0.000	0.000	0.000	0.000
89	A	123	VAL	0	-0.044	-0.030	53.141	-0.069	-0.069	0.000	0.000	0.000	0.000
90	A	124	THR	0	-0.002	0.004	56.767	0.030	0.030	0.000	0.000	0.000	0.000
91	A	125	LYS	1	0.822	0.905	59.281	-5.486	-5.486	0.000	0.000	0.000	0.000
92	A	126	TYR	0	-0.027	-0.041	62.594	-0.045	-0.045	0.000	0.000	0.000	0.000
93	A	127	GLY	0	0.037	0.027	66.264	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	128	PRO	0	-0.045	-0.007	69.372	-0.022	-0.022	0.000	0.000	0.000	0.000
95	A	129	VAL	0	0.009	-0.005	72.241	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	130	ASP	-1	-0.834	-0.906	74.875	4.101	4.101	0.000	0.000	0.000	0.000
97	A	131	GLY	0	0.022	0.003	78.299	0.038	0.038	0.000	0.000	0.000	0.000
98	A	132	ASP	-1	-0.860	-0.907	80.391	3.986	3.986	0.000	0.000	0.000	0.000
99	A	133	SER	0	-0.026	-0.005	83.452	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	134	ILE	0	0.015	0.010	86.400	-0.025	-0.025	0.000	0.000	0.000	0.000
101	A	135	THR	0	-0.026	-0.003	89.104	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	136	SER	0	-0.021	-0.007	92.204	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	137	THR	0	-0.007	-0.019	95.767	0.005	0.005	0.000	0.000	0.000	0.000
104	A	138	GLU	-1	-0.843	-0.920	99.386	3.183	3.183	0.000	0.000	0.000	0.000
105	A	139	GLU	-1	-0.784	-0.873	102.788	3.065	3.065	0.000	0.000	0.000	0.000
106	A	140	ILE	0	-0.025	-0.009	104.603	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	141	PRO	0	0.012	0.004	108.004	-0.026	-0.026	0.000	0.000	0.000	0.000
108	A	165	PRO	0	-0.021	-0.003	109.869	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	166	GLY	0	0.039	0.003	108.239	0.006	0.006	0.000	0.000	0.000	0.000
110	A	167	THR	0	-0.058	-0.060	102.241	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	168	LYS	1	0.762	0.888	100.554	-3.233	-3.233	0.000	0.000	0.000	0.000
112	A	169	THR	0	0.014	0.000	95.191	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	170	ILE	0	-0.015	-0.003	94.783	0.002	0.002	0.000	0.000	0.000	0.000
114	A	171	THR	0	0.022	-0.007	89.548	0.017	0.017	0.000	0.000	0.000	0.000
115	A	172	THR	0	0.012	0.003	87.360	-0.019	-0.019	0.000	0.000	0.000	0.000
116	A	173	PRO	0	-0.013	0.009	84.577	0.018	0.018	0.000	0.000	0.000	0.000
117	A	174	THR	0	-0.019	-0.033	82.389	0.025	0.025	0.000	0.000	0.000	0.000
118	A	175	THR	0	-0.011	0.000	77.250	0.028	0.028	0.000	0.000	0.000	0.000
119	A	176	LYS	1	0.853	0.905	75.954	-4.175	-4.175	0.000	0.000	0.000	0.000
120	A	177	ASN	0	0.069	0.038	69.688	0.074	0.074	0.000	0.000	0.000	0.000
121	A	178	PRO	0	-0.037	-0.019	69.110	-0.040	-0.040	0.000	0.000	0.000	0.000
122	A	179	LEU	0	0.002	0.014	65.198	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	180	THR	0	-0.037	-0.019	69.123	0.000	0.000	0.000	0.000	0.000	0.000
124	A	181	GLY	0	-0.046	-0.013	72.006	-0.054	-0.054	0.000	0.000	0.000	0.000
125	A	182	GLU	-1	-0.901	-0.951	72.797	4.406	4.406	0.000	0.000	0.000	0.000
126	A	183	LYS	1	0.855	0.911	76.080	-3.878	-3.878	0.000	0.000	0.000	0.000
127	A	184	VAL	0	-0.009	-0.007	73.839	0.002	0.002	0.000	0.000	0.000	0.000
128	A	185	GLY	0	0.009	0.011	77.252	0.007	0.007	0.000	0.000	0.000	0.000
129	A	186	GLU	-1	-0.881	-0.935	80.100	3.807	3.807	0.000	0.000	0.000	0.000
130	A	187	GLY	0	0.017	0.014	83.437	0.024	0.024	0.000	0.000	0.000	0.000
131	A	188	LYS	1	0.922	0.949	84.993	-3.627	-3.627	0.000	0.000	0.000	0.000
132	A	189	SER	0	0.060	0.034	88.385	0.014	0.014	0.000	0.000	0.000	0.000
133	A	190	THR	0	-0.092	-0.034	91.085	-0.023	-0.023	0.000	0.000	0.000	0.000
134	A	191	GLU	-1	-0.800	-0.895	93.527	3.290	3.290	0.000	0.000	0.000	0.000
135	A	192	LYS	1	0.882	0.938	96.459	-3.289	-3.289	0.000	0.000	0.000	0.000
136	A	193	VAL	0	0.039	0.020	98.346	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	194	THR	0	-0.024	-0.017	98.481	0.011	0.011	0.000	0.000	0.000	0.000
138	A	195	LYS	1	0.810	0.936	101.538	-3.053	-3.053	0.000	0.000	0.000	0.000
139	A	196	GLN	0	0.041	0.026	104.092	-0.002	-0.002	0.000	0.000	0.000	0.000

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