FMO DATABASE

FMODB ID: QVM2Y

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	OptHSide
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	-1278495.483457
FMO2-HF: Nuclear repulsion	1222194.777907
FMO2-HF: Total energy	-56300.70555
FMO2-MP2: Total energy	-56468.122327

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.
-15.003	-9.557	8.672	-4.417	-9.701	-0.035

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 : -0.002 / q_NPA : -0.002

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	0.944	0.969	2.176	-4.294	-1.663	2.902	-1.680	-3.852	-0.005
4	B	742	GLU	-1	-0.897	-0.961	1.946	-12.171	-9.967	5.757	-2.571	-5.390	-0.030
5	B	743	ALA	0	0.038	0.021	3.860	0.259	0.870	0.013	-0.166	-0.459	0.000
6	B	744	ALA	0	0.001	0.010	5.797	0.479	0.479	0.000	0.000	0.000	0.000
7	B	745	LEU	0	-0.035	-0.031	5.826	0.141	0.141	0.000	0.000	0.000	0.000
8	B	746	SER	0	-0.023	0.009	7.796	0.165	0.165	0.000	0.000	0.000	0.000
9	B	747	LYS	1	0.841	0.898	9.383	0.434	0.434	0.000	0.000	0.000	0.000
10	B	748	ILE	0	-0.001	-0.006	10.879	0.084	0.084	0.000	0.000	0.000	0.000
11	B	749	GLY	0	0.041	0.013	12.327	0.062	0.062	0.000	0.000	0.000	0.000
12	B	750	GLU	-1	-0.801	-0.841	13.779	-0.267	-0.267	0.000	0.000	0.000	0.000
13	B	751	LEU	0	0.038	0.016	15.673	0.052	0.052	0.000	0.000	0.000	0.000
14	B	752	ALA	0	-0.004	-0.017	16.792	0.032	0.032	0.000	0.000	0.000	0.000
15	B	753	SER	0	-0.038	-0.033	16.872	0.019	0.019	0.000	0.000	0.000	0.000
16	B	754	GLU	-1	-0.925	-0.946	19.439	-0.180	-0.180	0.000	0.000	0.000	0.000
17	B	755	ILE	0	-0.004	-0.002	21.295	0.022	0.022	0.000	0.000	0.000	0.000
18	B	756	PHE	0	-0.011	-0.015	21.871	0.018	0.018	0.000	0.000	0.000	0.000
19	B	757	ALA	0	0.031	0.029	23.353	0.014	0.014	0.000	0.000	0.000	0.000
20	B	758	GLU	-1	-0.845	-0.929	25.135	-0.087	-0.087	0.000	0.000	0.000	0.000
21	B	759	PHE	0	-0.001	-0.021	26.370	0.011	0.011	0.000	0.000	0.000	0.000
22	B	760	THR	0	-0.077	-0.036	26.442	0.006	0.006	0.000	0.000	0.000	0.000
23	B	761	GLU	-1	-0.821	-0.894	29.075	-0.109	-0.109	0.000	0.000	0.000	0.000
24	B	762	GLY	0	0.032	0.016	27.465	0.002	0.002	0.000	0.000	0.000	0.000
25	B	763	LYS	1	0.821	0.910	28.096	0.137	0.137	0.000	0.000	0.000	0.000
26	B	764	TYR	0	-0.072	-0.083	23.153	-0.008	-0.008	0.000	0.000	0.000	0.000
27	B	765	SER	0	0.042	0.012	21.364	0.012	0.012	0.000	0.000	0.000	0.000
28	B	766	GLU	-1	-0.941	-0.975	16.423	-0.505	-0.505	0.000	0.000	0.000	0.000
29	B	767	VAL	0	-0.047	-0.025	15.932	0.025	0.025	0.000	0.000	0.000	0.000
30	B	768	VAL	0	0.013	0.004	12.058	-0.049	-0.049	0.000	0.000	0.000	0.000
31	B	769	VAL	0	0.003	-0.010	10.065	0.081	0.081	0.000	0.000	0.000	0.000
32	B	770	ARG	1	0.818	0.891	9.069	0.623	0.623	0.000	0.000	0.000	0.000
33	B	771	ALA	0	0.017	0.011	5.544	0.175	0.175	0.000	0.000	0.000	0.000
34	B	772	GLU	-1	-0.844	-0.952	7.684	-0.700	-0.700	0.000	0.000	0.000	0.000
35	B	773	GLU	-1	-0.895	-0.930	9.843	-0.094	-0.094	0.000	0.000	0.000	0.000
36	B	774	ASN	0	-0.019	-0.026	10.748	0.053	0.053	0.000	0.000	0.000	0.000
37	B	775	LYS	1	0.849	0.920	11.047	0.083	0.083	0.000	0.000	0.000	0.000
38	B	776	VAL	0	0.062	0.021	8.929	0.055	0.055	0.000	0.000	0.000	0.000
39	B	777	ARG	1	0.820	0.929	11.145	0.318	0.318	0.000	0.000	0.000	0.000
40	B	778	LEU	0	0.036	0.031	12.921	-0.065	-0.065	0.000	0.000	0.000	0.000
41	B	779	PHE	0	-0.047	-0.022	14.016	0.042	0.042	0.000	0.000	0.000	0.000
42	B	780	VAL	0	0.025	0.029	17.206	-0.017	-0.017	0.000	0.000	0.000	0.000
43	B	781	VAL	0	0.013	0.017	18.336	0.002	0.002	0.000	0.000	0.000	0.000
44	B	782	TRP	0	-0.010	-0.014	21.024	0.021	0.021	0.000	0.000	0.000	0.000
45	B	783	GLU	-1	-0.911	-0.958	24.775	-0.188	-0.188	0.000	0.000	0.000	0.000
46	B	784	GLY	0	0.017	0.017	23.058	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	785	LYS	1	0.934	0.965	21.479	0.276	0.276	0.000	0.000	0.000	0.000
48	B	786	GLU	-1	-0.774	-0.857	14.950	-0.589	-0.589	0.000	0.000	0.000	0.000
49	B	787	ARG	1	0.804	0.919	19.451	0.227	0.227	0.000	0.000	0.000	0.000
50	B	788	PRO	0	0.031	0.000	19.902	-0.010	-0.010	0.000	0.000	0.000	0.000
51	B	789	LEU	0	0.084	0.028	19.211	0.018	0.018	0.000	0.000	0.000	0.000
52	B	790	THR	0	-0.071	-0.033	22.315	0.011	0.011	0.000	0.000	0.000	0.000
53	B	791	PHE	0	0.025	0.005	24.399	0.012	0.012	0.000	0.000	0.000	0.000
54	B	792	LEU	0	-0.041	0.011	23.040	0.006	0.006	0.000	0.000	0.000	0.000
55	B	793	ARG	1	0.828	0.918	27.134	0.116	0.116	0.000	0.000	0.000	0.000
56	B	794	GLY	0	0.051	0.000	29.457	-0.004	-0.004	0.000	0.000	0.000	0.000
57	B	795	GLY	0	0.054	0.012	30.220	-0.001	-0.001	0.000	0.000	0.000	0.000
58	B	796	GLU	-1	-0.762	-0.854	27.108	-0.140	-0.140	0.000	0.000	0.000	0.000
59	B	797	ARG	1	0.933	0.976	25.170	0.117	0.117	0.000	0.000	0.000	0.000
60	B	798	ILE	0	-0.008	0.007	25.593	-0.004	-0.004	0.000	0.000	0.000	0.000
61	B	799	ALA	0	0.027	0.014	26.775	0.001	0.001	0.000	0.000	0.000	0.000
62	B	800	LEU	0	0.024	0.012	19.594	-0.004	-0.004	0.000	0.000	0.000	0.000
63	B	801	GLY	0	-0.022	-0.010	21.827	-0.008	-0.008	0.000	0.000	0.000	0.000
64	B	802	LEU	0	-0.001	-0.009	22.582	0.005	0.005	0.000	0.000	0.000	0.000
65	B	803	ALA	0	0.037	0.032	22.149	0.005	0.005	0.000	0.000	0.000	0.000
66	B	804	PHE	0	0.033	0.003	14.009	-0.003	-0.003	0.000	0.000	0.000	0.000
67	B	805	ARG	1	0.909	0.957	18.680	0.049	0.049	0.000	0.000	0.000	0.000
68	B	806	LEU	0	0.025	0.007	20.728	0.015	0.015	0.000	0.000	0.000	0.000
69	B	807	ALA	0	0.035	0.028	17.263	0.009	0.009	0.000	0.000	0.000	0.000
70	B	808	MET	0	-0.048	-0.030	15.310	0.015	0.015	0.000	0.000	0.000	0.000
71	B	809	SER	0	-0.007	-0.003	17.355	0.028	0.028	0.000	0.000	0.000	0.000
72	B	810	LEU	0	0.016	0.017	19.684	0.017	0.017	0.000	0.000	0.000	0.000
73	B	811	TYR	0	-0.032	-0.020	10.292	-0.019	-0.019	0.000	0.000	0.000	0.000
74	B	812	LEU	0	-0.076	-0.043	14.697	0.033	0.033	0.000	0.000	0.000	0.000
75	B	813	ALA	0	-0.012	0.003	17.545	0.025	0.025	0.000	0.000	0.000	0.000
76	B	814	GLY	0	-0.030	-0.001	20.093	0.009	0.009	0.000	0.000	0.000	0.000
77	B	815	GLU	-1	-0.926	-0.959	21.292	0.001	0.001	0.000	0.000	0.000	0.000
78	B	816	ILE	0	-0.039	-0.028	23.643	0.003	0.003	0.000	0.000	0.000	0.000
79	B	817	SER	0	0.027	0.014	26.469	-0.001	-0.001	0.000	0.000	0.000	0.000
80	B	818	LEU	0	-0.027	-0.024	29.243	-0.004	-0.004	0.000	0.000	0.000	0.000
81	B	819	LEU	0	-0.023	-0.006	26.091	-0.001	-0.001	0.000	0.000	0.000	0.000
82	B	820	ILE	0	0.019	0.005	29.161	0.000	0.000	0.000	0.000	0.000	0.000
83	B	821	LEU	0	-0.065	-0.031	29.302	-0.002	-0.002	0.000	0.000	0.000	0.000
84	B	822	ASP	-1	-0.899	-0.963	30.686	-0.009	-0.009	0.000	0.000	0.000	0.000
85	B	823	GLU	-1	-0.794	-0.884	31.990	-0.035	-0.035	0.000	0.000	0.000	0.000
86	B	824	PRO	0	-0.017	-0.007	28.492	-0.002	-0.002	0.000	0.000	0.000	0.000
87	B	825	THR	0	-0.050	-0.045	29.180	-0.007	-0.007	0.000	0.000	0.000	0.000
88	B	826	PRO	0	0.070	0.054	31.624	-0.001	-0.001	0.000	0.000	0.000	0.000
89	B	827	TYR	0	-0.077	-0.021	33.906	0.002	0.002	0.000	0.000	0.000	0.000
90	B	828	LEU	0	0.019	-0.008	34.638	-0.006	-0.006	0.000	0.000	0.000	0.000
91	B	829	ASP	-1	-0.763	-0.857	36.138	-0.070	-0.070	0.000	0.000	0.000	0.000
92	B	830	GLU	-1	-0.776	-0.891	38.524	-0.064	-0.064	0.000	0.000	0.000	0.000
93	B	831	GLU	-1	-0.816	-0.911	34.600	-0.096	-0.096	0.000	0.000	0.000	0.000
94	B	832	ARG	1	0.789	0.874	31.191	0.076	0.076	0.000	0.000	0.000	0.000
95	B	833	ARG	1	0.805	0.889	34.675	0.042	0.042	0.000	0.000	0.000	0.000
96	B	834	ARG	1	0.876	0.927	37.331	0.069	0.069	0.000	0.000	0.000	0.000
97	B	835	LYS	1	0.765	0.895	30.707	0.104	0.104	0.000	0.000	0.000	0.000
98	B	836	LEU	0	0.024	0.013	32.449	-0.002	-0.002	0.000	0.000	0.000	0.000
99	B	837	ILE	0	0.069	0.027	34.081	0.001	0.001	0.000	0.000	0.000	0.000
100	B	838	THR	0	-0.061	-0.038	33.953	0.001	0.001	0.000	0.000	0.000	0.000
101	B	839	ILE	0	-0.036	-0.024	29.070	-0.001	-0.001	0.000	0.000	0.000	0.000
102	B	840	MET	0	-0.047	-0.021	32.626	0.000	0.000	0.000	0.000	0.000	0.000
103	B	841	GLU	-1	-0.826	-0.911	34.912	-0.040	-0.040	0.000	0.000	0.000	0.000
104	B	842	ARG	1	0.769	0.898	31.759	0.096	0.096	0.000	0.000	0.000	0.000
105	B	843	TYR	0	-0.036	-0.030	25.141	0.001	0.001	0.000	0.000	0.000	0.000
106	B	844	LEU	0	0.024	0.004	29.499	0.004	0.004	0.000	0.000	0.000	0.000
107	B	845	LYS	1	0.884	0.968	32.311	0.040	0.040	0.000	0.000	0.000	0.000
108	B	846	LYS	1	0.788	0.905	30.345	0.077	0.077	0.000	0.000	0.000	0.000
109	B	847	ILE	0	-0.082	-0.031	28.386	0.002	0.002	0.000	0.000	0.000	0.000
110	B	848	PRO	0	-0.012	0.007	31.172	0.002	0.002	0.000	0.000	0.000	0.000
111	B	849	GLN	0	0.022	0.006	33.073	0.004	0.004	0.000	0.000	0.000	0.000
112	B	850	VAL	0	0.018	0.008	31.910	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	851	ILE	0	-0.025	-0.007	33.395	0.001	0.001	0.000	0.000	0.000	0.000
114	B	852	LEU	0	-0.013	-0.012	33.774	-0.001	-0.001	0.000	0.000	0.000	0.000
115	B	853	VAL	0	0.003	0.018	35.040	0.001	0.001	0.000	0.000	0.000	0.000
116	B	854	SER	0	-0.024	-0.050	35.965	-0.004	-0.004	0.000	0.000	0.000	0.000
117	B	855	HIS	1	0.844	0.927	38.217	0.038	0.038	0.000	0.000	0.000	0.000
118	B	856	ASP	-1	-0.847	-0.918	40.079	-0.041	-0.041	0.000	0.000	0.000	0.000
119	B	857	GLU	-1	-0.698	-0.822	41.927	-0.022	-0.022	0.000	0.000	0.000	0.000
120	B	858	GLU	-1	-0.841	-0.912	43.223	-0.035	-0.035	0.000	0.000	0.000	0.000
121	B	859	LEU	0	-0.030	-0.009	37.512	-0.002	-0.002	0.000	0.000	0.000	0.000
122	B	860	LYS	1	0.823	0.888	41.249	0.027	0.027	0.000	0.000	0.000	0.000
123	B	861	ASP	-1	-0.913	-0.954	43.722	-0.030	-0.030	0.000	0.000	0.000	0.000
124	B	862	ALA	0	-0.038	-0.004	39.032	-0.001	-0.001	0.000	0.000	0.000	0.000
125	B	863	ALA	0	-0.033	-0.020	39.397	-0.001	-0.001	0.000	0.000	0.000	0.000
126	B	864	ASP	-1	-0.857	-0.929	39.517	-0.027	-0.027	0.000	0.000	0.000	0.000
127	B	865	HIS	0	-0.078	-0.048	41.941	0.004	0.004	0.000	0.000	0.000	0.000
128	B	866	VAL	0	0.036	0.020	42.377	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	867	ILE	0	-0.020	-0.001	43.262	0.002	0.002	0.000	0.000	0.000	0.000
130	B	868	ARG	1	0.816	0.886	44.754	0.015	0.015	0.000	0.000	0.000	0.000
131	B	869	ILE	0	-0.023	-0.024	43.267	0.002	0.002	0.000	0.000	0.000	0.000
132	B	870	SER	0	-0.023	-0.035	46.813	-0.002	-0.002	0.000	0.000	0.000	0.000
133	B	871	LEU	0	-0.025	-0.005	49.028	0.002	0.002	0.000	0.000	0.000	0.000
134	B	872	GLU	-1	-0.841	-0.907	50.756	-0.009	-0.009	0.000	0.000	0.000	0.000
135	B	873	ASN	0	-0.043	-0.032	54.408	0.001	0.001	0.000	0.000	0.000	0.000
136	B	874	GLY	0	0.013	0.007	53.340	0.001	0.001	0.000	0.000	0.000	0.000
137	B	875	SER	0	-0.013	-0.005	51.343	0.002	0.002	0.000	0.000	0.000	0.000
138	B	876	SER	0	-0.014	-0.002	46.487	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	877	LYS	1	0.935	0.980	49.478	0.006	0.006	0.000	0.000	0.000	0.000
140	B	878	VAL	0	0.019	0.004	47.127	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	879	GLU	-1	-0.897	-0.936	49.196	-0.012	-0.012	0.000	0.000	0.000	0.000
142	B	880	VAL	0	-0.011	-0.011	48.486	-0.001	-0.001	0.000	0.000	0.000	0.000
143	B	881	VAL	0	-0.006	-0.005	47.855	0.000	0.000	0.000	0.000	0.000	0.000
144	B	882	SER	0	-0.025	-0.011	46.578	-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)