FMO DATABASE

FMODB ID: LZ7V9

Calculation Name: 3WOE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WOE

Chain ID: A

ChEMBL ID:

UniProt ID: Q8RQE9

Base Structure: X-ray

Registration Date: 2023-06-22

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	130
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1050716.046835
FMO2-HF: Nuclear repulsion	1001172.427199
FMO2-HF: Total energy	-49543.619636
FMO2-MP2: Total energy	-49692.291914

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:701:GLY)

Summations of interaction energy for fragment #1(A:701:GLY)

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.
0.302	1.136	-0.006	-0.336	-0.492	0.001

Interaction energy analysis for fragmet #1(A:701:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / q_NPA : -0.006

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	703	ILE	0	0.012	0.018	3.882	-0.302	0.532	-0.006	-0.336	-0.492	0.001
4	A	704	HIS	0	-0.016	-0.014	6.273	0.493	0.493	0.000	0.000	0.000	0.000
5	A	705	ILE	0	-0.038	-0.028	8.989	0.013	0.013	0.000	0.000	0.000	0.000
6	A	706	GLU	-1	-0.816	-0.885	12.417	-0.136	-0.136	0.000	0.000	0.000	0.000
7	A	707	ARG	1	0.784	0.863	15.524	0.098	0.098	0.000	0.000	0.000	0.000
8	A	708	TYR	0	0.000	-0.026	17.896	0.020	0.020	0.000	0.000	0.000	0.000
9	A	709	GLU	-1	-0.830	-0.904	21.766	-0.086	-0.086	0.000	0.000	0.000	0.000
10	A	710	ILE	0	-0.007	0.002	25.391	0.005	0.005	0.000	0.000	0.000	0.000
11	A	711	GLU	-1	-0.785	-0.880	29.016	-0.053	-0.053	0.000	0.000	0.000	0.000
12	A	712	ALA	0	0.020	0.025	32.512	0.002	0.002	0.000	0.000	0.000	0.000
13	A	713	ARG	1	0.842	0.872	35.872	0.046	0.046	0.000	0.000	0.000	0.000
14	A	714	ASP	-1	-0.765	-0.864	38.801	-0.039	-0.039	0.000	0.000	0.000	0.000
15	A	715	THR	0	-0.024	-0.030	41.697	0.001	0.001	0.000	0.000	0.000	0.000
16	A	716	LYS	1	0.959	0.972	44.033	0.021	0.021	0.000	0.000	0.000	0.000
17	A	717	LEU	0	0.021	0.037	44.025	0.001	0.001	0.000	0.000	0.000	0.000
18	A	718	GLY	0	0.051	0.039	46.514	0.000	0.000	0.000	0.000	0.000	0.000
19	A	719	PRO	0	-0.080	-0.042	42.729	0.000	0.000	0.000	0.000	0.000	0.000
20	A	720	GLU	-1	-0.742	-0.818	36.931	-0.052	-0.052	0.000	0.000	0.000	0.000
21	A	721	ARG	1	0.919	0.948	38.634	0.061	0.061	0.000	0.000	0.000	0.000
22	A	722	ILE	0	-0.014	-0.003	32.014	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	723	THR	0	-0.087	-0.060	34.598	0.004	0.004	0.000	0.000	0.000	0.000
24	A	724	ARG	1	0.891	0.945	32.078	0.102	0.102	0.000	0.000	0.000	0.000
25	A	725	ASP	-1	-0.999	-0.974	35.301	-0.061	-0.061	0.000	0.000	0.000	0.000
26	A	726	ILE	0	0.016	0.004	33.915	0.002	0.002	0.000	0.000	0.000	0.000
27	A	727	PRO	0	-0.009	0.008	38.278	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	728	HIS	0	-0.010	-0.026	38.828	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	729	LEU	0	0.005	0.022	33.500	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	730	SER	0	0.013	0.004	34.628	0.000	0.000	0.000	0.000	0.000	0.000
31	A	731	GLU	-1	-0.728	-0.868	34.543	-0.103	-0.103	0.000	0.000	0.000	0.000
32	A	732	ALA	0	-0.021	-0.010	31.456	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	733	ALA	0	-0.006	0.004	30.012	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	734	LEU	0	0.004	-0.003	30.327	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	735	ARG	1	0.819	0.903	29.573	0.102	0.102	0.000	0.000	0.000	0.000
36	A	736	ASP	-1	-0.777	-0.878	24.593	-0.185	-0.185	0.000	0.000	0.000	0.000
37	A	737	LEU	0	-0.055	-0.011	27.164	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	738	ASP	-1	-0.731	-0.858	29.436	-0.115	-0.115	0.000	0.000	0.000	0.000
39	A	739	GLU	-1	-0.931	-0.984	31.286	-0.084	-0.084	0.000	0.000	0.000	0.000
40	A	740	GLU	-1	-0.801	-0.866	32.783	-0.085	-0.085	0.000	0.000	0.000	0.000
41	A	741	GLY	0	0.017	0.011	32.249	0.005	0.005	0.000	0.000	0.000	0.000
42	A	742	VAL	0	-0.085	-0.032	26.503	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	743	VAL	0	-0.010	0.006	23.177	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	744	ARG	1	0.809	0.882	22.809	0.199	0.199	0.000	0.000	0.000	0.000
45	A	745	ILE	0	0.008	-0.014	20.169	-0.016	-0.016	0.000	0.000	0.000	0.000
46	A	746	GLY	0	0.001	-0.006	19.240	0.013	0.013	0.000	0.000	0.000	0.000
47	A	747	ALA	0	-0.006	0.019	20.311	0.006	0.006	0.000	0.000	0.000	0.000
48	A	748	GLU	-1	-0.827	-0.898	17.091	-0.342	-0.342	0.000	0.000	0.000	0.000
49	A	749	VAL	0	-0.050	-0.010	18.742	0.030	0.030	0.000	0.000	0.000	0.000
50	A	750	LYS	1	0.836	0.890	18.608	0.189	0.189	0.000	0.000	0.000	0.000
51	A	751	PRO	0	-0.004	-0.003	19.761	0.012	0.012	0.000	0.000	0.000	0.000
52	A	752	GLY	0	0.000	0.009	22.575	0.009	0.009	0.000	0.000	0.000	0.000
53	A	753	ASP	-1	-0.825	-0.907	23.210	-0.160	-0.160	0.000	0.000	0.000	0.000
54	A	754	ILE	0	-0.037	-0.023	25.115	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	755	LEU	0	-0.025	-0.013	21.518	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	756	VAL	0	-0.022	-0.029	25.302	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	757	GLY	0	0.033	0.025	28.601	0.007	0.007	0.000	0.000	0.000	0.000
58	A	758	ARG	1	0.819	0.893	32.025	0.067	0.067	0.000	0.000	0.000	0.000
59	A	759	THR	0	0.005	0.018	34.517	0.002	0.002	0.000	0.000	0.000	0.000
60	A	760	SER	0	-0.007	-0.019	37.926	0.000	0.000	0.000	0.000	0.000	0.000
61	A	761	PHE	0	0.017	0.005	40.222	0.000	0.000	0.000	0.000	0.000	0.000
62	A	762	LYS	1	0.785	0.885	43.217	0.036	0.036	0.000	0.000	0.000	0.000
63	A	763	GLY	0	-0.002	-0.010	45.333	0.001	0.001	0.000	0.000	0.000	0.000
64	A	764	GLU	-1	-0.832	-0.934	46.865	-0.026	-0.026	0.000	0.000	0.000	0.000
65	A	765	SER	0	-0.043	-0.015	48.183	0.001	0.001	0.000	0.000	0.000	0.000
66	A	766	GLU	-1	-0.823	-0.887	43.290	-0.035	-0.035	0.000	0.000	0.000	0.000
67	A	767	PRO	0	-0.005	0.012	47.946	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	768	THR	0	0.019	-0.007	50.337	0.002	0.002	0.000	0.000	0.000	0.000
69	A	769	PRO	0	0.008	-0.014	53.054	0.000	0.000	0.000	0.000	0.000	0.000
70	A	770	GLU	-1	-0.811	-0.890	55.943	-0.024	-0.024	0.000	0.000	0.000	0.000
71	A	771	GLU	-1	-0.760	-0.866	49.989	-0.033	-0.033	0.000	0.000	0.000	0.000
72	A	772	ARG	1	0.839	0.914	52.389	0.023	0.023	0.000	0.000	0.000	0.000
73	A	773	LEU	0	0.008	0.020	55.934	0.001	0.001	0.000	0.000	0.000	0.000
74	A	774	LEU	0	0.013	0.001	55.155	0.000	0.000	0.000	0.000	0.000	0.000
75	A	775	ARG	1	0.807	0.864	52.108	0.027	0.027	0.000	0.000	0.000	0.000
76	A	776	SER	0	-0.080	-0.052	56.146	0.001	0.001	0.000	0.000	0.000	0.000
77	A	777	ILE	0	-0.062	-0.015	59.658	0.001	0.001	0.000	0.000	0.000	0.000
78	A	778	PHE	0	-0.032	-0.019	57.439	0.000	0.000	0.000	0.000	0.000	0.000
79	A	779	GLY	0	0.019	0.026	57.364	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	780	GLU	-1	-0.783	-0.889	52.375	-0.029	-0.029	0.000	0.000	0.000	0.000
81	A	781	LYS	1	0.933	0.959	51.636	0.032	0.032	0.000	0.000	0.000	0.000
82	A	782	ALA	0	-0.010	0.017	51.557	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	783	ARG	1	0.776	0.873	47.966	0.033	0.033	0.000	0.000	0.000	0.000
84	A	784	ASP	-1	-0.824	-0.885	46.097	-0.039	-0.039	0.000	0.000	0.000	0.000
85	A	785	VAL	0	-0.024	-0.010	41.828	0.001	0.001	0.000	0.000	0.000	0.000
86	A	786	LYS	1	0.812	0.881	39.497	0.039	0.039	0.000	0.000	0.000	0.000
87	A	787	ASP	-1	-0.723	-0.832	34.153	-0.079	-0.079	0.000	0.000	0.000	0.000
88	A	788	THR	0	-0.073	-0.052	34.579	0.002	0.002	0.000	0.000	0.000	0.000
89	A	789	SER	0	0.043	0.002	30.769	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	790	LEU	0	-0.032	-0.001	24.509	0.002	0.002	0.000	0.000	0.000	0.000
91	A	791	ARG	1	0.848	0.905	25.859	0.085	0.085	0.000	0.000	0.000	0.000
92	A	792	VAL	0	-0.008	0.012	19.649	0.001	0.001	0.000	0.000	0.000	0.000
93	A	793	PRO	0	0.030	0.020	20.243	0.014	0.014	0.000	0.000	0.000	0.000
94	A	794	PRO	0	-0.009	-0.029	21.047	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	795	GLY	0	-0.005	0.008	18.702	0.009	0.009	0.000	0.000	0.000	0.000
96	A	796	GLU	-1	-0.837	-0.876	16.048	-0.182	-0.182	0.000	0.000	0.000	0.000
97	A	797	GLY	0	0.043	-0.009	15.722	0.027	0.027	0.000	0.000	0.000	0.000
98	A	798	GLY	0	-0.023	-0.013	14.207	-0.063	-0.063	0.000	0.000	0.000	0.000
99	A	799	ILE	0	-0.034	-0.009	14.067	0.054	0.054	0.000	0.000	0.000	0.000
100	A	800	VAL	0	0.017	0.018	15.737	-0.034	-0.034	0.000	0.000	0.000	0.000
101	A	801	VAL	0	-0.003	-0.009	14.165	0.004	0.004	0.000	0.000	0.000	0.000
102	A	802	ARG	1	0.934	0.965	17.586	0.206	0.206	0.000	0.000	0.000	0.000
103	A	803	THR	0	0.016	0.020	20.663	0.005	0.005	0.000	0.000	0.000	0.000
104	A	804	VAL	0	-0.043	-0.029	23.943	0.001	0.001	0.000	0.000	0.000	0.000
105	A	805	ARG	1	0.786	0.876	26.490	0.121	0.121	0.000	0.000	0.000	0.000
106	A	806	LEU	0	-0.002	0.011	29.894	0.001	0.001	0.000	0.000	0.000	0.000
107	A	807	ARG	1	0.794	0.850	32.945	0.077	0.077	0.000	0.000	0.000	0.000
108	A	808	ARG	1	0.869	0.917	36.616	0.040	0.040	0.000	0.000	0.000	0.000
109	A	809	GLY	0	-0.017	-0.018	39.125	0.002	0.002	0.000	0.000	0.000	0.000
110	A	810	ASP	-1	-0.837	-0.896	36.111	-0.063	-0.063	0.000	0.000	0.000	0.000
111	A	811	PRO	0	-0.022	-0.022	38.792	0.003	0.003	0.000	0.000	0.000	0.000
112	A	812	GLY	0	0.008	0.003	37.326	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	813	VAL	0	-0.075	-0.026	33.939	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	814	GLU	-1	-0.881	-0.940	35.095	-0.030	-0.030	0.000	0.000	0.000	0.000
115	A	815	LEU	0	-0.076	-0.040	33.320	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	816	LYS	1	0.857	0.910	30.255	0.052	0.052	0.000	0.000	0.000	0.000
117	A	817	PRO	0	0.031	0.015	36.456	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	818	GLY	0	0.014	0.007	39.875	0.001	0.001	0.000	0.000	0.000	0.000
119	A	819	VAL	0	-0.036	-0.010	34.435	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	820	ARG	1	0.828	0.903	37.789	0.046	0.046	0.000	0.000	0.000	0.000
121	A	821	GLU	-1	-0.793	-0.881	34.903	-0.069	-0.069	0.000	0.000	0.000	0.000
122	A	822	VAL	0	-0.011	0.005	29.264	0.001	0.001	0.000	0.000	0.000	0.000
123	A	823	VAL	0	0.013	0.003	27.209	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	824	ARG	1	0.869	0.927	23.347	0.106	0.106	0.000	0.000	0.000	0.000
125	A	825	VAL	0	-0.002	-0.007	20.946	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	826	TYR	0	-0.014	-0.007	17.348	0.013	0.013	0.000	0.000	0.000	0.000
127	A	827	VAL	0	0.013	0.006	15.235	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	828	ALA	0	0.007	0.015	11.104	-0.015	-0.015	0.000	0.000	0.000	0.000
129	A	829	GLN	0	0.044	0.014	10.625	0.050	0.050	0.000	0.000	0.000	0.000
130	A	830	LYS	1	0.845	0.924	9.993	0.315	0.315	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:701:GLY)