FMO DATABASE

FMODB ID: R8M78

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	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	144
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1278121.267929
FMO2-HF: Nuclear repulsion	1221821.347498
FMO2-HF: Total energy	-56299.92043
FMO2-MP2: Total energy	-56467.343265

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.
-10.671	-10.046	14.932	-4.555	-11.002	-0.033

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 : 0.012 / q_NPA : -0.001

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	0.951	0.970	1.996	-3.664	-2.269	5.043	-2.034	-4.404	-0.005
4	B	742	GLU	-1	-0.885	-0.954	2.022	-9.707	-10.297	9.772	-3.173	-6.009	-0.027
5	B	743	ALA	0	0.024	0.019	3.107	1.174	0.994	0.117	0.652	-0.589	-0.001
6	B	744	ALA	0	0.003	0.009	5.725	0.616	0.616	0.000	0.000	0.000	0.000
7	B	745	LEU	0	-0.036	-0.033	5.162	0.200	0.200	0.000	0.000	0.000	0.000
8	B	746	SER	0	-0.009	0.011	7.103	0.297	0.297	0.000	0.000	0.000	0.000
9	B	747	LYS	1	0.906	0.960	8.909	0.560	0.560	0.000	0.000	0.000	0.000
10	B	748	ILE	0	-0.013	-0.014	10.616	0.112	0.112	0.000	0.000	0.000	0.000
11	B	749	GLY	0	0.034	0.010	11.461	0.079	0.079	0.000	0.000	0.000	0.000
12	B	750	GLU	-1	-0.850	-0.899	13.079	-0.377	-0.377	0.000	0.000	0.000	0.000
13	B	751	LEU	0	0.013	0.004	15.239	0.063	0.063	0.000	0.000	0.000	0.000
14	B	752	ALA	0	-0.007	-0.017	15.986	0.041	0.041	0.000	0.000	0.000	0.000
15	B	753	SER	0	-0.030	-0.009	16.221	0.033	0.033	0.000	0.000	0.000	0.000
16	B	754	GLU	-1	-0.915	-0.944	18.749	-0.242	-0.242	0.000	0.000	0.000	0.000
17	B	755	ILE	0	-0.006	-0.001	20.825	0.027	0.027	0.000	0.000	0.000	0.000
18	B	756	PHE	0	-0.017	-0.016	21.085	0.023	0.023	0.000	0.000	0.000	0.000
19	B	757	ALA	0	0.030	0.028	22.661	0.017	0.017	0.000	0.000	0.000	0.000
20	B	758	GLU	-1	-0.864	-0.936	24.488	-0.111	-0.111	0.000	0.000	0.000	0.000
21	B	759	PHE	0	-0.018	-0.021	25.338	0.013	0.013	0.000	0.000	0.000	0.000
22	B	760	THR	0	-0.084	-0.044	25.853	0.009	0.009	0.000	0.000	0.000	0.000
23	B	761	GLU	-1	-0.932	-0.958	28.430	-0.126	-0.126	0.000	0.000	0.000	0.000
24	B	762	GLY	0	0.020	0.010	26.925	0.003	0.003	0.000	0.000	0.000	0.000
25	B	763	LYS	1	0.790	0.894	27.650	0.147	0.147	0.000	0.000	0.000	0.000
26	B	764	TYR	0	-0.078	-0.069	22.711	-0.007	-0.007	0.000	0.000	0.000	0.000
27	B	765	SER	0	0.037	0.012	21.162	0.012	0.012	0.000	0.000	0.000	0.000
28	B	766	GLU	-1	-0.914	-0.976	15.746	-0.562	-0.562	0.000	0.000	0.000	0.000
29	B	767	VAL	0	-0.049	-0.026	15.167	0.032	0.032	0.000	0.000	0.000	0.000
30	B	768	VAL	0	0.002	0.005	12.035	-0.050	-0.050	0.000	0.000	0.000	0.000
31	B	769	VAL	0	0.009	-0.017	9.181	0.088	0.088	0.000	0.000	0.000	0.000
32	B	770	ARG	1	0.882	0.956	8.730	0.685	0.685	0.000	0.000	0.000	0.000
33	B	771	ALA	0	0.012	0.008	5.337	0.159	0.159	0.000	0.000	0.000	0.000
34	B	772	GLU	-1	-0.869	-0.956	7.434	-0.665	-0.665	0.000	0.000	0.000	0.000
35	B	773	GLU	-1	-0.901	-0.935	9.606	-0.087	-0.087	0.000	0.000	0.000	0.000
36	B	774	ASN	0	-0.038	-0.034	10.825	0.055	0.055	0.000	0.000	0.000	0.000
37	B	775	LYS	1	0.837	0.916	10.878	0.079	0.079	0.000	0.000	0.000	0.000
38	B	776	VAL	0	0.054	0.007	8.710	0.051	0.051	0.000	0.000	0.000	0.000
39	B	777	ARG	1	0.878	0.964	10.871	0.311	0.311	0.000	0.000	0.000	0.000
40	B	778	LEU	0	0.039	0.033	12.497	-0.065	-0.065	0.000	0.000	0.000	0.000
41	B	779	PHE	0	-0.055	-0.022	13.807	0.043	0.043	0.000	0.000	0.000	0.000
42	B	780	VAL	0	0.023	0.028	16.794	-0.021	-0.021	0.000	0.000	0.000	0.000
43	B	781	VAL	0	0.013	0.018	18.086	0.007	0.007	0.000	0.000	0.000	0.000
44	B	782	TRP	0	-0.030	-0.019	20.765	0.021	0.021	0.000	0.000	0.000	0.000
45	B	783	GLU	-1	-0.914	-0.959	24.543	-0.198	-0.198	0.000	0.000	0.000	0.000
46	B	784	GLY	0	0.014	0.017	22.993	0.000	0.000	0.000	0.000	0.000	0.000
47	B	785	LYS	1	0.928	0.964	21.603	0.267	0.267	0.000	0.000	0.000	0.000
48	B	786	GLU	-1	-0.820	-0.918	15.100	-0.585	-0.585	0.000	0.000	0.000	0.000
49	B	787	ARG	1	0.820	0.919	19.388	0.242	0.242	0.000	0.000	0.000	0.000
50	B	788	PRO	0	0.026	0.005	19.714	-0.013	-0.013	0.000	0.000	0.000	0.000
51	B	789	LEU	0	0.084	0.023	18.561	0.018	0.018	0.000	0.000	0.000	0.000
52	B	790	THR	0	-0.067	-0.028	21.949	0.010	0.010	0.000	0.000	0.000	0.000
53	B	791	PHE	0	0.007	-0.006	24.325	0.012	0.012	0.000	0.000	0.000	0.000
54	B	792	LEU	0	-0.034	0.015	22.618	0.006	0.006	0.000	0.000	0.000	0.000
55	B	793	ARG	1	0.883	0.982	26.704	0.124	0.124	0.000	0.000	0.000	0.000
56	B	794	GLY	0	0.047	-0.011	28.898	-0.004	-0.004	0.000	0.000	0.000	0.000
57	B	795	GLY	0	0.068	-0.009	29.564	-0.002	-0.002	0.000	0.000	0.000	0.000
58	B	796	GLU	-1	-0.750	-0.866	26.645	-0.156	-0.156	0.000	0.000	0.000	0.000
59	B	797	ARG	1	0.949	0.988	24.881	0.119	0.119	0.000	0.000	0.000	0.000
60	B	798	ILE	0	-0.004	0.011	24.863	-0.006	-0.006	0.000	0.000	0.000	0.000
61	B	799	ALA	0	0.024	0.009	25.948	0.000	0.000	0.000	0.000	0.000	0.000
62	B	800	LEU	0	0.029	0.019	19.035	-0.006	-0.006	0.000	0.000	0.000	0.000
63	B	801	GLY	0	-0.020	-0.011	21.008	-0.010	-0.010	0.000	0.000	0.000	0.000
64	B	802	LEU	0	-0.004	-0.011	21.669	0.002	0.002	0.000	0.000	0.000	0.000
65	B	803	ALA	0	0.041	0.034	21.249	0.003	0.003	0.000	0.000	0.000	0.000
66	B	804	PHE	0	0.035	0.006	13.100	-0.007	-0.007	0.000	0.000	0.000	0.000
67	B	805	ARG	1	0.900	0.940	17.969	0.074	0.074	0.000	0.000	0.000	0.000
68	B	806	LEU	0	0.018	0.008	20.269	0.012	0.012	0.000	0.000	0.000	0.000
69	B	807	ALA	0	0.039	0.031	16.590	0.007	0.007	0.000	0.000	0.000	0.000
70	B	808	MET	0	-0.042	-0.021	15.155	0.011	0.011	0.000	0.000	0.000	0.000
71	B	809	SER	0	-0.031	-0.009	17.047	0.024	0.024	0.000	0.000	0.000	0.000
72	B	810	LEU	0	0.055	0.030	19.377	0.015	0.015	0.000	0.000	0.000	0.000
73	B	811	TYR	0	-0.044	-0.024	10.440	-0.031	-0.031	0.000	0.000	0.000	0.000
74	B	812	LEU	0	-0.083	-0.049	14.894	0.025	0.025	0.000	0.000	0.000	0.000
75	B	813	ALA	0	-0.013	0.004	17.585	0.026	0.026	0.000	0.000	0.000	0.000
76	B	814	GLY	0	-0.027	0.001	20.165	0.011	0.011	0.000	0.000	0.000	0.000
77	B	815	GLU	-1	-0.976	-0.994	21.355	-0.030	-0.030	0.000	0.000	0.000	0.000
78	B	816	ILE	0	-0.030	-0.019	23.509	0.003	0.003	0.000	0.000	0.000	0.000
79	B	817	SER	0	0.033	0.032	26.493	-0.001	-0.001	0.000	0.000	0.000	0.000
80	B	818	LEU	0	0.020	-0.009	29.403	-0.002	-0.002	0.000	0.000	0.000	0.000
81	B	819	LEU	0	-0.029	-0.011	25.507	-0.003	-0.003	0.000	0.000	0.000	0.000
82	B	820	ILE	0	0.016	0.007	28.928	0.001	0.001	0.000	0.000	0.000	0.000
83	B	821	LEU	0	-0.065	-0.036	28.670	-0.003	-0.003	0.000	0.000	0.000	0.000
84	B	822	ASP	-1	-0.910	-0.967	30.199	-0.023	-0.023	0.000	0.000	0.000	0.000
85	B	823	GLU	-1	-0.829	-0.915	31.377	-0.045	-0.045	0.000	0.000	0.000	0.000
86	B	824	PRO	0	-0.024	-0.012	27.672	-0.002	-0.002	0.000	0.000	0.000	0.000
87	B	825	THR	0	-0.052	-0.051	28.427	-0.007	-0.007	0.000	0.000	0.000	0.000
88	B	826	PRO	0	0.062	0.059	30.814	-0.001	-0.001	0.000	0.000	0.000	0.000
89	B	827	TYR	0	-0.064	-0.015	33.255	0.001	0.001	0.000	0.000	0.000	0.000
90	B	828	LEU	0	0.009	-0.018	33.800	-0.006	-0.006	0.000	0.000	0.000	0.000
91	B	829	ASP	-1	-0.800	-0.884	35.752	-0.078	-0.078	0.000	0.000	0.000	0.000
92	B	830	GLU	-1	-0.871	-0.952	37.798	-0.069	-0.069	0.000	0.000	0.000	0.000
93	B	831	GLU	-1	-0.882	-0.956	34.303	-0.103	-0.103	0.000	0.000	0.000	0.000
94	B	832	ARG	1	0.830	0.914	30.373	0.084	0.084	0.000	0.000	0.000	0.000
95	B	833	ARG	1	0.985	1.012	33.909	0.052	0.052	0.000	0.000	0.000	0.000
96	B	834	ARG	1	0.997	1.004	36.511	0.081	0.081	0.000	0.000	0.000	0.000
97	B	835	LYS	1	0.803	0.905	29.686	0.122	0.122	0.000	0.000	0.000	0.000
98	B	836	LEU	0	0.023	0.010	31.398	-0.004	-0.004	0.000	0.000	0.000	0.000
99	B	837	ILE	0	0.082	0.031	33.221	0.000	0.000	0.000	0.000	0.000	0.000
100	B	838	THR	0	-0.037	-0.010	32.773	0.001	0.001	0.000	0.000	0.000	0.000
101	B	839	ILE	0	-0.035	-0.023	28.077	-0.002	-0.002	0.000	0.000	0.000	0.000
102	B	840	MET	0	-0.055	-0.027	31.736	-0.001	-0.001	0.000	0.000	0.000	0.000
103	B	841	GLU	-1	-0.891	-0.952	34.139	-0.057	-0.057	0.000	0.000	0.000	0.000
104	B	842	ARG	1	0.824	0.935	31.229	0.112	0.112	0.000	0.000	0.000	0.000
105	B	843	TYR	0	-0.030	-0.024	24.743	0.000	0.000	0.000	0.000	0.000	0.000
106	B	844	LEU	0	0.010	-0.006	28.998	0.003	0.003	0.000	0.000	0.000	0.000
107	B	845	LYS	1	0.971	1.009	31.752	0.056	0.056	0.000	0.000	0.000	0.000
108	B	846	LYS	1	0.876	0.948	28.840	0.103	0.103	0.000	0.000	0.000	0.000
109	B	847	ILE	0	-0.088	-0.029	28.247	0.000	0.000	0.000	0.000	0.000	0.000
110	B	848	PRO	0	-0.023	0.001	31.106	0.004	0.004	0.000	0.000	0.000	0.000
111	B	849	GLN	0	0.027	0.008	32.991	0.005	0.005	0.000	0.000	0.000	0.000
112	B	850	VAL	0	0.024	0.011	31.461	-0.002	-0.002	0.000	0.000	0.000	0.000
113	B	851	ILE	0	-0.021	-0.004	33.099	0.002	0.002	0.000	0.000	0.000	0.000
114	B	852	LEU	0	-0.008	-0.012	33.373	-0.002	-0.002	0.000	0.000	0.000	0.000
115	B	853	VAL	0	0.001	0.014	34.485	0.002	0.002	0.000	0.000	0.000	0.000
116	B	854	SER	0	0.030	0.002	35.288	-0.003	-0.003	0.000	0.000	0.000	0.000
117	B	855	HIS	1	0.854	0.923	37.327	0.047	0.047	0.000	0.000	0.000	0.000
118	B	856	ASP	-1	-0.933	-0.990	39.166	-0.050	-0.050	0.000	0.000	0.000	0.000
119	B	857	GLU	-1	-0.732	-0.851	41.027	-0.031	-0.031	0.000	0.000	0.000	0.000
120	B	858	GLU	-1	-0.882	-0.949	42.228	-0.042	-0.042	0.000	0.000	0.000	0.000
121	B	859	LEU	0	-0.044	-0.019	36.687	-0.002	-0.002	0.000	0.000	0.000	0.000
122	B	860	LYS	1	0.797	0.879	40.379	0.034	0.034	0.000	0.000	0.000	0.000
123	B	861	ASP	-1	-0.910	-0.946	42.970	-0.041	-0.041	0.000	0.000	0.000	0.000
124	B	862	ALA	0	-0.035	-0.004	38.171	-0.001	-0.001	0.000	0.000	0.000	0.000
125	B	863	ALA	0	-0.058	-0.033	38.717	-0.002	-0.002	0.000	0.000	0.000	0.000
126	B	864	ASP	-1	-0.910	-0.945	39.154	-0.041	-0.041	0.000	0.000	0.000	0.000
127	B	865	HIS	0	-0.067	-0.045	41.292	0.003	0.003	0.000	0.000	0.000	0.000
128	B	866	VAL	0	0.034	0.021	41.924	-0.002	-0.002	0.000	0.000	0.000	0.000
129	B	867	ILE	0	-0.015	0.000	43.085	0.003	0.003	0.000	0.000	0.000	0.000
130	B	868	ARG	1	0.855	0.935	44.231	0.023	0.023	0.000	0.000	0.000	0.000
131	B	869	ILE	0	-0.011	-0.015	42.882	0.002	0.002	0.000	0.000	0.000	0.000
132	B	870	SER	0	-0.020	-0.013	46.234	-0.002	-0.002	0.000	0.000	0.000	0.000
133	B	871	LEU	0	-0.022	-0.001	48.471	0.002	0.002	0.000	0.000	0.000	0.000
134	B	872	GLU	-1	-0.861	-0.943	50.231	-0.015	-0.015	0.000	0.000	0.000	0.000
135	B	873	ASN	0	-0.035	-0.029	53.909	0.001	0.001	0.000	0.000	0.000	0.000
136	B	874	GLY	0	0.010	0.009	52.971	0.001	0.001	0.000	0.000	0.000	0.000
137	B	875	SER	0	-0.013	-0.005	51.013	0.001	0.001	0.000	0.000	0.000	0.000
138	B	876	SER	0	-0.018	-0.005	46.073	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	877	LYS	1	0.946	0.984	49.112	0.012	0.012	0.000	0.000	0.000	0.000
140	B	878	VAL	0	0.012	0.001	46.633	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	879	GLU	-1	-0.939	-0.967	48.775	-0.018	-0.018	0.000	0.000	0.000	0.000
142	B	880	VAL	0	-0.024	-0.015	48.114	-0.001	-0.001	0.000	0.000	0.000	0.000
143	B	881	VAL	0	0.002	-0.001	47.278	0.000	0.000	0.000	0.000	0.000	0.000
144	B	882	SER	0	-0.021	-0.013	46.058	-0.001	-0.001	0.000	0.000	0.000	0.000

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