FMO DATABASE

FMODB ID: KG843

Calculation Name: 1US8-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1US8

Chain ID: B

ChEMBL ID:

UniProt ID: P58301

Base Structure: X-ray

Registration Date: 2023-09-23

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	144
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1280063.366677
FMO2-HF: Nuclear repulsion	1223762.341085
FMO2-HF: Total energy	-56301.025592
FMO2-MP2: Total energy	-56468.435623

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:739:LEU)

Summations of interaction energy for fragment #1(B:739:LEU)

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.
-15.288	-7.237	5.244	-4.76	-8.532	-0.034

Interaction energy analysis for fragmet #1(B:739:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / q_NPA : 0.007

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	741	ARG	1	0.894	0.936	2.559	-3.760	-0.476	0.938	-1.370	-2.851	-0.001
4	B	742	GLU	-1	-0.888	-0.948	1.958	-13.262	-9.064	4.297	-3.244	-5.250	-0.033
5	B	743	ALA	0	0.030	0.010	3.799	0.482	1.051	0.009	-0.146	-0.431	0.000
6	B	744	ALA	0	0.002	0.010	5.858	0.415	0.415	0.000	0.000	0.000	0.000
7	B	745	LEU	0	-0.034	-0.023	6.191	0.152	0.152	0.000	0.000	0.000	0.000
8	B	746	SER	0	-0.012	0.010	7.723	0.209	0.209	0.000	0.000	0.000	0.000
9	B	747	LYS	1	0.833	0.895	9.647	0.337	0.337	0.000	0.000	0.000	0.000
10	B	748	ILE	0	0.001	-0.004	10.782	0.084	0.084	0.000	0.000	0.000	0.000
11	B	749	GLY	0	0.039	-0.001	12.187	0.055	0.055	0.000	0.000	0.000	0.000
12	B	750	GLU	-1	-0.810	-0.858	13.726	-0.183	-0.183	0.000	0.000	0.000	0.000
13	B	751	LEU	0	0.041	0.015	15.558	0.046	0.046	0.000	0.000	0.000	0.000
14	B	752	ALA	0	-0.017	-0.021	16.791	0.032	0.032	0.000	0.000	0.000	0.000
15	B	753	SER	0	-0.047	-0.038	17.209	0.009	0.009	0.000	0.000	0.000	0.000
16	B	754	GLU	-1	-0.917	-0.944	19.726	-0.139	-0.139	0.000	0.000	0.000	0.000
17	B	755	ILE	0	-0.004	0.003	21.491	0.017	0.017	0.000	0.000	0.000	0.000
18	B	756	PHE	0	-0.003	-0.012	22.069	0.014	0.014	0.000	0.000	0.000	0.000
19	B	757	ALA	0	0.037	0.040	23.640	0.011	0.011	0.000	0.000	0.000	0.000
20	B	758	GLU	-1	-0.806	-0.902	25.439	-0.077	-0.077	0.000	0.000	0.000	0.000
21	B	759	PHE	0	0.004	-0.026	26.226	0.008	0.008	0.000	0.000	0.000	0.000
22	B	760	THR	0	-0.076	-0.043	26.508	0.003	0.003	0.000	0.000	0.000	0.000
23	B	761	GLU	-1	-0.811	-0.881	29.146	-0.108	-0.108	0.000	0.000	0.000	0.000
24	B	762	GLY	0	0.039	0.027	27.942	0.004	0.004	0.000	0.000	0.000	0.000
25	B	763	LYS	1	0.749	0.880	28.023	0.141	0.141	0.000	0.000	0.000	0.000
26	B	764	TYR	0	-0.052	-0.073	23.081	-0.009	-0.009	0.000	0.000	0.000	0.000
27	B	765	SER	0	-0.008	-0.017	21.047	0.017	0.017	0.000	0.000	0.000	0.000
28	B	766	GLU	-1	-0.873	-0.927	16.984	-0.432	-0.432	0.000	0.000	0.000	0.000
29	B	767	VAL	0	-0.029	-0.019	16.263	0.017	0.017	0.000	0.000	0.000	0.000
30	B	768	VAL	0	0.005	0.008	12.050	-0.046	-0.046	0.000	0.000	0.000	0.000
31	B	769	VAL	0	-0.009	-0.010	10.594	0.051	0.051	0.000	0.000	0.000	0.000
32	B	770	ARG	1	0.792	0.873	9.377	0.633	0.633	0.000	0.000	0.000	0.000
33	B	771	ALA	0	0.033	0.006	5.616	0.145	0.145	0.000	0.000	0.000	0.000
34	B	772	GLU	-1	-0.825	-0.923	7.604	-0.824	-0.824	0.000	0.000	0.000	0.000
35	B	773	GLU	-1	-0.869	-0.918	9.510	-0.153	-0.153	0.000	0.000	0.000	0.000
36	B	774	ASN	0	0.009	-0.005	10.905	0.051	0.051	0.000	0.000	0.000	0.000
37	B	775	LYS	1	0.869	0.936	11.290	0.161	0.161	0.000	0.000	0.000	0.000
38	B	776	VAL	0	0.069	0.041	9.259	0.028	0.028	0.000	0.000	0.000	0.000
39	B	777	ARG	1	0.763	0.884	11.144	0.396	0.396	0.000	0.000	0.000	0.000
40	B	778	LEU	0	0.037	0.026	13.214	-0.056	-0.056	0.000	0.000	0.000	0.000
41	B	779	PHE	0	-0.042	-0.017	14.136	0.042	0.042	0.000	0.000	0.000	0.000
42	B	780	VAL	0	0.019	0.014	17.476	-0.015	-0.015	0.000	0.000	0.000	0.000
43	B	781	VAL	0	0.006	0.008	18.292	0.003	0.003	0.000	0.000	0.000	0.000
44	B	782	TRP	0	0.005	-0.013	20.977	0.023	0.023	0.000	0.000	0.000	0.000
45	B	783	GLU	-1	-0.921	-0.961	24.744	-0.193	-0.193	0.000	0.000	0.000	0.000
46	B	784	GLY	0	0.034	0.030	23.193	0.000	0.000	0.000	0.000	0.000	0.000
47	B	785	LYS	1	0.889	0.934	21.131	0.295	0.295	0.000	0.000	0.000	0.000
48	B	786	GLU	-1	-0.767	-0.846	14.960	-0.608	-0.608	0.000	0.000	0.000	0.000
49	B	787	ARG	1	0.815	0.932	19.497	0.243	0.243	0.000	0.000	0.000	0.000
50	B	788	PRO	0	0.064	0.022	19.885	-0.012	-0.012	0.000	0.000	0.000	0.000
51	B	789	LEU	0	0.069	0.030	19.650	0.024	0.024	0.000	0.000	0.000	0.000
52	B	790	THR	0	-0.026	-0.012	22.532	0.016	0.016	0.000	0.000	0.000	0.000
53	B	791	PHE	0	0.020	0.008	24.434	0.013	0.013	0.000	0.000	0.000	0.000
54	B	792	LEU	0	-0.022	0.019	23.279	0.007	0.007	0.000	0.000	0.000	0.000
55	B	793	ARG	1	0.833	0.895	27.290	0.119	0.119	0.000	0.000	0.000	0.000
56	B	794	GLY	0	0.053	0.013	30.108	-0.004	-0.004	0.000	0.000	0.000	0.000
57	B	795	GLY	0	0.029	0.004	30.946	0.000	0.000	0.000	0.000	0.000	0.000
58	B	796	GLU	-1	-0.729	-0.841	27.449	-0.145	-0.145	0.000	0.000	0.000	0.000
59	B	797	ARG	1	0.833	0.913	25.042	0.137	0.137	0.000	0.000	0.000	0.000
60	B	798	ILE	0	0.018	0.021	25.935	-0.005	-0.005	0.000	0.000	0.000	0.000
61	B	799	ALA	0	0.021	0.023	26.809	0.001	0.001	0.000	0.000	0.000	0.000
62	B	800	LEU	0	0.028	0.009	19.694	-0.003	-0.003	0.000	0.000	0.000	0.000
63	B	801	GLY	0	-0.015	-0.004	21.982	-0.007	-0.007	0.000	0.000	0.000	0.000
64	B	802	LEU	0	0.003	-0.005	22.669	0.005	0.005	0.000	0.000	0.000	0.000
65	B	803	ALA	0	0.037	0.026	22.222	0.006	0.006	0.000	0.000	0.000	0.000
66	B	804	PHE	0	0.031	0.001	14.254	0.000	0.000	0.000	0.000	0.000	0.000
67	B	805	ARG	1	0.895	0.949	18.651	0.055	0.055	0.000	0.000	0.000	0.000
68	B	806	LEU	0	0.023	0.013	20.891	0.018	0.018	0.000	0.000	0.000	0.000
69	B	807	ALA	0	0.037	0.032	17.291	0.016	0.016	0.000	0.000	0.000	0.000
70	B	808	MET	0	-0.036	-0.030	15.133	0.015	0.015	0.000	0.000	0.000	0.000
71	B	809	SER	0	-0.010	0.000	17.224	0.031	0.031	0.000	0.000	0.000	0.000
72	B	810	LEU	0	0.022	0.012	19.554	0.020	0.020	0.000	0.000	0.000	0.000
73	B	811	TYR	0	-0.039	-0.026	10.221	-0.006	-0.006	0.000	0.000	0.000	0.000
74	B	812	LEU	0	-0.068	-0.033	14.666	0.043	0.043	0.000	0.000	0.000	0.000
75	B	813	ALA	0	-0.003	0.010	17.653	0.027	0.027	0.000	0.000	0.000	0.000
76	B	814	GLY	0	-0.038	-0.001	20.058	0.008	0.008	0.000	0.000	0.000	0.000
77	B	815	GLU	-1	-0.868	-0.924	21.397	0.016	0.016	0.000	0.000	0.000	0.000
78	B	816	ILE	0	-0.042	-0.032	23.408	-0.002	-0.002	0.000	0.000	0.000	0.000
79	B	817	SER	0	-0.005	-0.015	26.547	-0.006	-0.006	0.000	0.000	0.000	0.000
80	B	818	LEU	0	-0.038	-0.021	29.163	-0.004	-0.004	0.000	0.000	0.000	0.000
81	B	819	LEU	0	-0.018	-0.006	26.334	-0.001	-0.001	0.000	0.000	0.000	0.000
82	B	820	ILE	0	0.003	-0.009	29.055	0.001	0.001	0.000	0.000	0.000	0.000
83	B	821	LEU	0	-0.053	-0.025	29.309	-0.004	-0.004	0.000	0.000	0.000	0.000
84	B	822	ASP	-1	-0.888	-0.956	31.113	-0.013	-0.013	0.000	0.000	0.000	0.000
85	B	823	GLU	-1	-0.773	-0.865	31.918	-0.040	-0.040	0.000	0.000	0.000	0.000
86	B	824	PRO	0	-0.020	-0.006	28.583	-0.003	-0.003	0.000	0.000	0.000	0.000
87	B	825	THR	0	-0.050	-0.043	29.494	-0.009	-0.009	0.000	0.000	0.000	0.000
88	B	826	PRO	0	0.063	0.050	31.910	0.000	0.000	0.000	0.000	0.000	0.000
89	B	827	TYR	0	-0.075	-0.026	34.041	0.002	0.002	0.000	0.000	0.000	0.000
90	B	828	LEU	0	0.012	0.001	34.752	-0.006	-0.006	0.000	0.000	0.000	0.000
91	B	829	ASP	-1	-0.753	-0.874	36.286	-0.076	-0.076	0.000	0.000	0.000	0.000
92	B	830	GLU	-1	-0.765	-0.870	38.792	-0.068	-0.068	0.000	0.000	0.000	0.000
93	B	831	GLU	-1	-0.811	-0.894	34.473	-0.101	-0.101	0.000	0.000	0.000	0.000
94	B	832	ARG	1	0.812	0.893	31.219	0.084	0.084	0.000	0.000	0.000	0.000
95	B	833	ARG	1	0.792	0.874	34.891	0.043	0.043	0.000	0.000	0.000	0.000
96	B	834	ARG	1	0.851	0.900	37.390	0.070	0.070	0.000	0.000	0.000	0.000
97	B	835	LYS	1	0.753	0.877	30.738	0.104	0.104	0.000	0.000	0.000	0.000
98	B	836	LEU	0	0.019	0.011	32.387	-0.002	-0.002	0.000	0.000	0.000	0.000
99	B	837	ILE	0	0.064	0.023	34.015	0.002	0.002	0.000	0.000	0.000	0.000
100	B	838	THR	0	-0.060	-0.034	33.762	0.002	0.002	0.000	0.000	0.000	0.000
101	B	839	ILE	0	-0.029	-0.018	28.856	0.000	0.000	0.000	0.000	0.000	0.000
102	B	840	MET	0	-0.050	-0.018	32.343	0.002	0.002	0.000	0.000	0.000	0.000
103	B	841	GLU	-1	-0.811	-0.909	34.803	-0.036	-0.036	0.000	0.000	0.000	0.000
104	B	842	ARG	1	0.770	0.880	31.471	0.091	0.091	0.000	0.000	0.000	0.000
105	B	843	TYR	0	-0.034	-0.028	25.196	-0.001	-0.001	0.000	0.000	0.000	0.000
106	B	844	LEU	0	-0.003	-0.002	29.672	0.004	0.004	0.000	0.000	0.000	0.000
107	B	845	LYS	1	0.821	0.926	32.361	0.035	0.035	0.000	0.000	0.000	0.000
108	B	846	LYS	1	0.759	0.892	30.015	0.068	0.068	0.000	0.000	0.000	0.000
109	B	847	ILE	0	-0.072	-0.021	28.162	0.002	0.002	0.000	0.000	0.000	0.000
110	B	848	PRO	0	-0.031	-0.010	31.297	0.001	0.001	0.000	0.000	0.000	0.000
111	B	849	GLN	0	0.017	0.010	33.201	0.004	0.004	0.000	0.000	0.000	0.000
112	B	850	VAL	0	0.007	0.001	31.957	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	851	ILE	0	-0.018	0.001	33.510	0.001	0.001	0.000	0.000	0.000	0.000
114	B	852	LEU	0	-0.007	-0.013	33.674	-0.003	-0.003	0.000	0.000	0.000	0.000
115	B	853	VAL	0	-0.011	0.017	35.270	0.002	0.002	0.000	0.000	0.000	0.000
116	B	854	SER	0	-0.023	-0.060	36.039	-0.004	-0.004	0.000	0.000	0.000	0.000
117	B	855	HIS	1	0.820	0.910	38.300	0.042	0.042	0.000	0.000	0.000	0.000
118	B	856	ASP	-1	-0.838	-0.898	40.030	-0.043	-0.043	0.000	0.000	0.000	0.000
119	B	857	GLU	-1	-0.701	-0.826	41.880	-0.022	-0.022	0.000	0.000	0.000	0.000
120	B	858	GLU	-1	-0.849	-0.906	43.525	-0.036	-0.036	0.000	0.000	0.000	0.000
121	B	859	LEU	0	-0.008	-0.002	37.383	-0.003	-0.003	0.000	0.000	0.000	0.000
122	B	860	LYS	1	0.808	0.883	41.039	0.027	0.027	0.000	0.000	0.000	0.000
123	B	861	ASP	-1	-0.916	-0.964	43.606	-0.029	-0.029	0.000	0.000	0.000	0.000
124	B	862	ALA	0	-0.026	0.000	38.817	-0.001	-0.001	0.000	0.000	0.000	0.000
125	B	863	ALA	0	-0.003	-0.003	38.989	-0.001	-0.001	0.000	0.000	0.000	0.000
126	B	864	ASP	-1	-0.806	-0.903	39.724	-0.023	-0.023	0.000	0.000	0.000	0.000
127	B	865	HIS	0	-0.107	-0.061	41.940	0.005	0.005	0.000	0.000	0.000	0.000
128	B	866	VAL	0	0.049	0.022	42.176	-0.002	-0.002	0.000	0.000	0.000	0.000
129	B	867	ILE	0	-0.027	-0.010	43.028	0.002	0.002	0.000	0.000	0.000	0.000
130	B	868	ARG	1	0.814	0.886	44.787	0.015	0.015	0.000	0.000	0.000	0.000
131	B	869	ILE	0	-0.009	-0.022	43.447	0.002	0.002	0.000	0.000	0.000	0.000
132	B	870	SER	0	-0.030	-0.041	47.057	-0.002	-0.002	0.000	0.000	0.000	0.000
133	B	871	LEU	0	-0.010	0.001	48.684	0.002	0.002	0.000	0.000	0.000	0.000
134	B	872	GLU	-1	-0.834	-0.889	50.981	-0.009	-0.009	0.000	0.000	0.000	0.000
135	B	873	ASN	0	-0.056	-0.035	54.574	0.001	0.001	0.000	0.000	0.000	0.000
136	B	874	GLY	0	0.023	0.024	53.370	0.001	0.001	0.000	0.000	0.000	0.000
137	B	875	SER	0	-0.052	-0.045	51.284	0.002	0.002	0.000	0.000	0.000	0.000
138	B	876	SER	0	-0.003	-0.006	46.476	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	877	LYS	1	0.905	0.973	49.338	0.007	0.007	0.000	0.000	0.000	0.000
140	B	878	VAL	0	0.040	0.015	47.269	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	879	GLU	-1	-0.878	-0.931	49.011	-0.011	-0.011	0.000	0.000	0.000	0.000
142	B	880	VAL	0	0.003	0.001	48.539	-0.001	-0.001	0.000	0.000	0.000	0.000
143	B	881	VAL	0	-0.005	0.003	47.581	0.000	0.000	0.000	0.000	0.000	0.000
144	B	882	SER	0	-0.025	-0.005	46.200	-0.001	-0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:739:LEU)