FMO DATABASE

FMODB ID: ZN6JN

Calculation Name: 5TU9-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5TU9

Chain ID: B

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	137
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-846578.828473
FMO2-HF: Nuclear repulsion	794889.634181
FMO2-HF: Total energy	-51689.194292
FMO2-MP2: Total energy	-51842.953013

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:17:LYS)

Summations of interaction energy for fragment #1(B:17: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.
-278.869	-277.842	31.618	-17.57	-15.076	-0.182

Interaction energy analysis for fragmet #1(B:17:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.837 / q_NPA : 0.911

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	19	GLU	-1	-0.875	-0.938	1.731	-137.350	-135.090	18.676	-12.083	-8.853	-0.131
4	B	20	PHE	0	0.030	0.013	3.588	7.240	7.499	0.010	-0.094	-0.176	-0.001
5	B	21	ASN	0	0.014	-0.005	7.297	-1.593	-1.593	0.000	0.000	0.000	0.000
6	B	22	PRO	0	-0.018	-0.024	9.250	2.176	2.176	0.000	0.000	0.000	0.000
7	B	23	ASP	-1	-0.943	-0.961	12.494	-20.362	-20.362	0.000	0.000	0.000	0.000
8	B	24	LEU	0	-0.102	-0.021	10.732	0.942	0.942	0.000	0.000	0.000	0.000
9	B	25	LYS	1	0.876	0.921	14.401	16.148	16.148	0.000	0.000	0.000	0.000
10	B	26	PRO	0	-0.009	-0.017	15.732	-0.812	-0.812	0.000	0.000	0.000	0.000
11	B	27	GLY	0	-0.042	-0.017	15.855	0.979	0.979	0.000	0.000	0.000	0.000
12	B	28	GLU	-1	-0.883	-0.916	14.498	-20.155	-20.155	0.000	0.000	0.000	0.000
13	B	29	GLU	-1	-0.883	-0.964	9.134	-29.050	-29.050	0.000	0.000	0.000	0.000
14	B	30	ARG	1	0.831	0.903	9.650	30.821	30.821	0.000	0.000	0.000	0.000
15	B	31	VAL	0	0.002	0.025	7.353	-3.981	-3.981	0.000	0.000	0.000	0.000
16	B	32	LYS	1	0.900	0.974	4.806	50.262	50.262	0.000	0.000	0.000	0.000
17	B	33	GLN	0	-0.038	-0.015	5.875	0.811	0.811	0.000	0.000	0.000	0.000
18	B	72	GLU	-1	-0.888	-0.944	3.693	-38.519	-38.152	0.001	-0.169	-0.199	0.000
19	B	73	ILE	0	-0.045	-0.012	1.835	-18.215	-20.582	12.929	-5.102	-5.460	-0.050
20	B	74	THR	0	0.038	-0.015	4.033	6.361	6.869	0.002	-0.122	-0.388	0.000
21	B	75	GLU	-1	-0.884	-0.940	5.538	-45.202	-45.202	0.000	0.000	0.000	0.000
22	B	76	TYR	0	0.014	-0.001	6.286	5.032	5.032	0.000	0.000	0.000	0.000
23	B	77	GLY	0	0.055	0.042	9.613	-1.568	-1.568	0.000	0.000	0.000	0.000
24	B	78	GLY	0	-0.028	-0.021	12.375	-0.005	-0.005	0.000	0.000	0.000	0.000
25	B	79	GLU	-1	-0.935	-0.982	14.228	-16.794	-16.794	0.000	0.000	0.000	0.000
26	B	80	GLU	-1	-0.839	-0.907	17.746	-13.818	-13.818	0.000	0.000	0.000	0.000
27	B	81	ILE	0	-0.059	-0.006	19.798	0.424	0.424	0.000	0.000	0.000	0.000
28	B	82	LYS	1	0.863	0.903	22.966	12.726	12.726	0.000	0.000	0.000	0.000
29	B	83	PRO	0	0.006	0.008	26.416	-0.081	-0.081	0.000	0.000	0.000	0.000
30	B	84	GLY	0	0.025	0.022	28.677	0.176	0.176	0.000	0.000	0.000	0.000
31	B	85	HIS	0	-0.059	-0.045	31.537	-0.113	-0.113	0.000	0.000	0.000	0.000
32	B	86	LYS	1	0.841	0.899	31.678	10.035	10.035	0.000	0.000	0.000	0.000
33	B	87	ASP	-1	-0.807	-0.897	36.984	-7.754	-7.754	0.000	0.000	0.000	0.000
34	B	88	GLU	-1	-0.976	-1.003	36.639	-8.875	-8.875	0.000	0.000	0.000	0.000
35	B	89	PHE	0	-0.021	-0.023	41.318	0.188	0.188	0.000	0.000	0.000	0.000
36	B	90	ASP	-1	-0.822	-0.924	43.267	-7.533	-7.533	0.000	0.000	0.000	0.000
37	B	91	PRO	0	-0.052	-0.032	45.048	0.146	0.146	0.000	0.000	0.000	0.000
38	B	92	ASN	0	-0.054	-0.038	46.031	0.308	0.308	0.000	0.000	0.000	0.000
39	B	93	ALA	0	0.016	0.033	45.682	0.019	0.019	0.000	0.000	0.000	0.000
40	B	94	PRO	0	-0.013	-0.017	47.547	0.164	0.164	0.000	0.000	0.000	0.000
41	B	95	LYS	1	0.850	0.920	50.436	5.577	5.577	0.000	0.000	0.000	0.000
42	B	96	GLY	0	-0.055	-0.035	52.386	0.052	0.052	0.000	0.000	0.000	0.000
43	B	97	SER	0	-0.082	-0.046	47.716	-0.086	-0.086	0.000	0.000	0.000	0.000
44	B	98	GLN	0	0.048	0.003	44.255	0.026	0.026	0.000	0.000	0.000	0.000
45	B	99	GLU	-1	-0.966	-0.980	39.814	-8.091	-8.091	0.000	0.000	0.000	0.000
46	B	100	ASP	-1	-0.877	-0.916	39.002	-8.046	-8.046	0.000	0.000	0.000	0.000
47	B	101	VAL	0	-0.062	-0.039	33.904	-0.035	-0.035	0.000	0.000	0.000	0.000
48	B	102	PRO	0	-0.044	-0.026	32.536	-0.154	-0.154	0.000	0.000	0.000	0.000
49	B	103	GLY	0	0.035	0.023	30.282	-0.094	-0.094	0.000	0.000	0.000	0.000
50	B	104	LYS	1	0.864	0.910	25.124	11.426	11.426	0.000	0.000	0.000	0.000
51	B	105	PRO	0	0.000	0.009	22.592	0.074	0.074	0.000	0.000	0.000	0.000
52	B	106	GLY	0	0.027	0.013	21.502	-0.245	-0.245	0.000	0.000	0.000	0.000
53	B	107	VAL	0	-0.030	-0.024	15.138	-0.192	-0.192	0.000	0.000	0.000	0.000
54	B	108	LYS	1	0.947	0.973	16.803	17.280	17.280	0.000	0.000	0.000	0.000
55	B	109	ASN	0	0.065	0.036	9.409	-0.025	-0.025	0.000	0.000	0.000	0.000
56	B	110	PRO	0	-0.036	-0.011	12.051	1.007	1.007	0.000	0.000	0.000	0.000
57	B	111	ASP	-1	-0.833	-0.911	8.348	-30.762	-30.762	0.000	0.000	0.000	0.000
58	B	112	THR	0	-0.040	-0.038	10.721	1.511	1.511	0.000	0.000	0.000	0.000
59	B	113	GLY	0	-0.037	-0.019	13.360	1.428	1.428	0.000	0.000	0.000	0.000
60	B	114	GLU	-1	-0.956	-0.973	13.445	-21.395	-21.395	0.000	0.000	0.000	0.000
61	B	115	VAL	0	-0.013	-0.017	16.125	-0.379	-0.379	0.000	0.000	0.000	0.000
62	B	116	VAL	0	0.010	0.018	12.928	0.101	0.101	0.000	0.000	0.000	0.000
63	B	117	THR	0	-0.045	-0.019	16.159	0.109	0.109	0.000	0.000	0.000	0.000
64	B	118	PRO	0	0.019	0.006	19.157	0.132	0.132	0.000	0.000	0.000	0.000
65	B	119	PRO	0	0.018	0.012	22.588	-0.136	-0.136	0.000	0.000	0.000	0.000
66	B	120	VAL	0	-0.064	-0.030	24.870	0.250	0.250	0.000	0.000	0.000	0.000
67	B	121	ASP	-1	-0.809	-0.884	27.762	-10.573	-10.573	0.000	0.000	0.000	0.000
68	B	122	ASP	-1	-0.821	-0.903	30.889	-10.056	-10.056	0.000	0.000	0.000	0.000
69	B	123	VAL	0	-0.061	-0.023	33.508	0.106	0.106	0.000	0.000	0.000	0.000
70	B	124	THR	0	0.019	0.027	36.493	0.000	0.000	0.000	0.000	0.000	0.000
71	B	125	LYS	1	0.907	0.960	38.170	8.403	8.403	0.000	0.000	0.000	0.000
72	B	126	TYR	0	0.009	-0.002	42.047	0.135	0.135	0.000	0.000	0.000	0.000
73	B	127	GLY	0	0.027	0.025	45.817	-0.042	-0.042	0.000	0.000	0.000	0.000
74	B	128	PRO	0	-0.039	-0.014	48.461	0.070	0.070	0.000	0.000	0.000	0.000
75	B	129	VAL	0	0.001	0.001	51.673	0.039	0.039	0.000	0.000	0.000	0.000
76	B	130	ASP	-1	-0.811	-0.894	54.289	-5.526	-5.526	0.000	0.000	0.000	0.000
77	B	131	GLY	0	-0.027	-0.028	57.547	-0.076	-0.076	0.000	0.000	0.000	0.000
78	B	132	ASP	-1	-0.908	-0.940	58.990	-5.247	-5.247	0.000	0.000	0.000	0.000
79	B	133	SER	0	-0.053	-0.030	62.448	-0.006	-0.006	0.000	0.000	0.000	0.000
80	B	134	ILE	0	0.006	0.008	63.503	0.023	0.023	0.000	0.000	0.000	0.000
81	B	135	THR	0	-0.030	-0.015	66.952	0.057	0.057	0.000	0.000	0.000	0.000
82	B	136	SER	0	0.009	0.013	70.689	-0.012	-0.012	0.000	0.000	0.000	0.000
83	B	137	THR	0	0.003	-0.010	73.472	0.004	0.004	0.000	0.000	0.000	0.000
84	B	138	GLU	-1	-0.933	-0.958	76.499	-4.265	-4.265	0.000	0.000	0.000	0.000
85	B	139	GLU	-1	-0.903	-0.962	79.653	-3.858	-3.858	0.000	0.000	0.000	0.000
86	B	140	ILE	0	-0.075	-0.027	83.261	-0.021	-0.021	0.000	0.000	0.000	0.000
87	B	141	PRO	0	-0.012	0.000	85.575	0.037	0.037	0.000	0.000	0.000	0.000
88	B	142	PHE	0	0.016	0.002	88.745	0.008	0.008	0.000	0.000	0.000	0.000
89	B	143	ASP	-1	-0.905	-0.934	92.146	-3.534	-3.534	0.000	0.000	0.000	0.000
90	B	144	LYS	1	0.918	0.948	94.937	3.448	3.448	0.000	0.000	0.000	0.000
91	B	145	LYS	1	0.939	0.974	98.015	3.358	3.358	0.000	0.000	0.000	0.000
92	B	146	ARG	1	0.973	0.990	101.522	3.114	3.114	0.000	0.000	0.000	0.000
93	B	159	VAL	0	-0.057	-0.040	101.901	0.010	0.010	0.000	0.000	0.000	0.000
94	B	160	VAL	0	0.026	0.026	104.803	-0.003	-0.003	0.000	0.000	0.000	0.000
95	B	161	GLN	0	0.001	-0.003	99.287	-0.027	-0.027	0.000	0.000	0.000	0.000
96	B	162	LYS	1	0.962	0.982	95.391	3.425	3.425	0.000	0.000	0.000	0.000
97	B	163	GLY	0	0.051	0.032	96.112	-0.014	-0.014	0.000	0.000	0.000	0.000
98	B	164	GLU	-1	-1.007	-1.005	91.832	-3.540	-3.540	0.000	0.000	0.000	0.000
99	B	165	PRO	0	0.031	0.020	87.636	0.006	0.006	0.000	0.000	0.000	0.000
100	B	166	GLY	0	0.013	-0.005	86.898	0.005	0.005	0.000	0.000	0.000	0.000
101	B	167	THR	0	-0.003	-0.006	82.107	-0.005	-0.005	0.000	0.000	0.000	0.000
102	B	168	LYS	1	0.857	0.923	78.593	4.170	4.170	0.000	0.000	0.000	0.000
103	B	169	THR	0	0.003	0.010	74.096	0.001	0.001	0.000	0.000	0.000	0.000
104	B	170	ILE	0	0.004	0.000	71.602	0.010	0.010	0.000	0.000	0.000	0.000
105	B	171	THR	0	0.015	-0.001	68.521	-0.032	-0.032	0.000	0.000	0.000	0.000
106	B	172	THR	0	-0.016	-0.023	65.040	0.034	0.034	0.000	0.000	0.000	0.000
107	B	173	PRO	0	-0.006	0.016	62.981	-0.046	-0.046	0.000	0.000	0.000	0.000
108	B	174	THR	0	0.003	-0.020	60.008	-0.049	-0.049	0.000	0.000	0.000	0.000
109	B	175	THR	0	0.005	0.012	55.448	0.008	0.008	0.000	0.000	0.000	0.000
110	B	176	LYS	1	0.969	0.986	54.206	5.908	5.908	0.000	0.000	0.000	0.000
111	B	177	ASN	0	0.100	0.050	47.065	-0.078	-0.078	0.000	0.000	0.000	0.000
112	B	178	PRO	0	-0.052	-0.027	48.598	0.096	0.096	0.000	0.000	0.000	0.000
113	B	179	LEU	0	0.022	0.019	44.091	0.058	0.058	0.000	0.000	0.000	0.000
114	B	180	THR	0	-0.007	-0.007	47.545	0.021	0.021	0.000	0.000	0.000	0.000
115	B	181	GLY	0	-0.043	-0.017	49.994	0.103	0.103	0.000	0.000	0.000	0.000
116	B	182	GLU	-1	-0.973	-0.979	50.928	-6.241	-6.241	0.000	0.000	0.000	0.000
117	B	183	LYS	1	0.839	0.900	53.678	5.356	5.356	0.000	0.000	0.000	0.000
118	B	184	VAL	0	-0.006	-0.007	51.341	-0.048	-0.048	0.000	0.000	0.000	0.000
119	B	185	GLY	0	-0.010	-0.001	54.606	-0.019	-0.019	0.000	0.000	0.000	0.000
120	B	186	GLU	-1	-0.864	-0.913	57.587	-5.178	-5.178	0.000	0.000	0.000	0.000
121	B	187	GLY	0	-0.027	-0.017	61.267	-0.029	-0.029	0.000	0.000	0.000	0.000
122	B	188	LYS	1	0.911	0.943	63.001	5.110	5.110	0.000	0.000	0.000	0.000
123	B	189	SER	0	0.058	0.031	66.465	-0.031	-0.031	0.000	0.000	0.000	0.000
124	B	190	THR	0	-0.051	-0.008	69.297	0.047	0.047	0.000	0.000	0.000	0.000
125	B	191	GLU	-1	-0.820	-0.906	72.170	-4.291	-4.291	0.000	0.000	0.000	0.000
126	B	192	LYS	1	0.939	0.965	75.639	4.246	4.246	0.000	0.000	0.000	0.000
127	B	193	VAL	0	0.007	-0.001	78.103	-0.004	-0.004	0.000	0.000	0.000	0.000
128	B	194	THR	0	-0.047	-0.019	79.605	0.023	0.023	0.000	0.000	0.000	0.000
129	B	195	LYS	1	0.880	0.950	82.471	3.726	3.726	0.000	0.000	0.000	0.000
130	B	196	GLN	0	0.026	0.012	86.009	-0.010	-0.010	0.000	0.000	0.000	0.000
131	B	197	PRO	0	-0.004	0.003	87.849	0.016	0.016	0.000	0.000	0.000	0.000
132	B	198	VAL	0	-0.023	-0.008	90.384	0.017	0.017	0.000	0.000	0.000	0.000
133	B	199	ASP	-1	-0.854	-0.927	94.073	-3.440	-3.440	0.000	0.000	0.000	0.000
134	B	200	GLU	-1	-0.946	-0.989	96.529	-3.300	-3.300	0.000	0.000	0.000	0.000
135	B	201	ILE	0	-0.039	-0.018	98.899	0.013	0.013	0.000	0.000	0.000	0.000
136	B	202	VAL	0	-0.008	-0.012	102.536	0.016	0.016	0.000	0.000	0.000	0.000
137	B	203	GLU	-1	-0.972	-0.984	105.339	-3.006	-3.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:17:LYS)