FMO DATABASE

FMODB ID: JL2V9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1047315.78531
FMO2-HF: Nuclear repulsion	997773.259547
FMO2-HF: Total energy	-49542.525763
FMO2-MP2: Total energy	-49691.133372

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.
0.286	1.19	-0.011	-0.39	-0.503	0.002

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 : 0.001 / q_NPA : -0.015

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	0.010	0.012	3.809	-0.287	0.617	-0.011	-0.390	-0.503	0.002
4	A	704	HIS	0	-0.018	-0.029	6.529	0.406	0.406	0.000	0.000	0.000	0.000
5	A	705	ILE	0	-0.040	-0.028	9.347	0.040	0.040	0.000	0.000	0.000	0.000
6	A	706	GLU	-1	-0.831	-0.877	12.751	-0.144	-0.144	0.000	0.000	0.000	0.000
7	A	707	ARG	1	0.892	0.940	15.874	0.104	0.104	0.000	0.000	0.000	0.000
8	A	708	TYR	0	-0.026	-0.068	18.153	0.016	0.016	0.000	0.000	0.000	0.000
9	A	709	GLU	-1	-0.876	-0.957	22.244	-0.087	-0.087	0.000	0.000	0.000	0.000
10	A	710	ILE	0	0.009	0.011	25.820	0.007	0.007	0.000	0.000	0.000	0.000
11	A	711	GLU	-1	-0.891	-0.953	29.404	-0.058	-0.058	0.000	0.000	0.000	0.000
12	A	712	ALA	0	0.011	0.015	32.784	0.002	0.002	0.000	0.000	0.000	0.000
13	A	713	ARG	1	0.912	0.958	35.316	0.052	0.052	0.000	0.000	0.000	0.000
14	A	714	ASP	-1	-0.849	-0.935	38.854	-0.041	-0.041	0.000	0.000	0.000	0.000
15	A	715	THR	0	-0.032	-0.017	41.732	0.002	0.002	0.000	0.000	0.000	0.000
16	A	716	LYS	1	0.958	0.966	44.119	0.023	0.023	0.000	0.000	0.000	0.000
17	A	717	LEU	0	0.010	0.020	44.743	0.001	0.001	0.000	0.000	0.000	0.000
18	A	718	GLY	0	0.029	0.013	46.511	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	719	PRO	0	-0.068	-0.037	42.830	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	720	GLU	-1	-0.833	-0.916	37.469	-0.054	-0.054	0.000	0.000	0.000	0.000
21	A	721	ARG	1	0.909	0.939	38.546	0.061	0.061	0.000	0.000	0.000	0.000
22	A	722	ILE	0	-0.005	0.007	32.281	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	723	THR	0	-0.035	-0.020	34.860	0.002	0.002	0.000	0.000	0.000	0.000
24	A	724	ARG	1	0.947	0.966	32.569	0.104	0.104	0.000	0.000	0.000	0.000
25	A	725	ASP	-1	-1.015	-0.993	35.598	-0.066	-0.066	0.000	0.000	0.000	0.000
26	A	726	ILE	0	-0.036	-0.003	33.938	0.004	0.004	0.000	0.000	0.000	0.000
27	A	727	PRO	0	0.004	0.011	38.147	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	728	HIS	0	-0.014	-0.034	38.728	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	729	LEU	0	0.006	0.018	33.371	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	730	SER	0	0.003	0.002	34.043	0.000	0.000	0.000	0.000	0.000	0.000
31	A	731	GLU	-1	-0.841	-0.947	34.853	-0.093	-0.093	0.000	0.000	0.000	0.000
32	A	732	ALA	0	-0.086	-0.042	31.192	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	733	ALA	0	0.000	0.007	30.284	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	734	LEU	0	0.039	0.015	30.316	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	735	ARG	1	0.922	0.970	29.424	0.116	0.116	0.000	0.000	0.000	0.000
36	A	736	ASP	-1	-0.868	-0.937	25.288	-0.186	-0.186	0.000	0.000	0.000	0.000
37	A	737	LEU	0	-0.043	-0.016	27.478	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	738	ASP	-1	-0.717	-0.858	29.705	-0.122	-0.122	0.000	0.000	0.000	0.000
39	A	739	GLU	-1	-0.932	-0.988	31.361	-0.087	-0.087	0.000	0.000	0.000	0.000
40	A	740	GLU	-1	-0.834	-0.913	33.030	-0.092	-0.092	0.000	0.000	0.000	0.000
41	A	741	GLY	0	-0.026	-0.006	32.564	0.005	0.005	0.000	0.000	0.000	0.000
42	A	742	VAL	0	-0.085	-0.033	27.059	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	743	VAL	0	0.000	0.018	23.502	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	744	ARG	1	0.910	0.963	23.767	0.205	0.205	0.000	0.000	0.000	0.000
45	A	745	ILE	0	0.018	-0.017	20.735	-0.016	-0.016	0.000	0.000	0.000	0.000
46	A	746	GLY	0	-0.036	-0.019	19.560	0.013	0.013	0.000	0.000	0.000	0.000
47	A	747	ALA	0	-0.055	-0.011	20.370	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	748	GLU	-1	-0.942	-0.977	17.826	-0.346	-0.346	0.000	0.000	0.000	0.000
49	A	749	VAL	0	-0.038	-0.003	18.959	0.030	0.030	0.000	0.000	0.000	0.000
50	A	750	LYS	1	0.951	0.954	18.902	0.165	0.165	0.000	0.000	0.000	0.000
51	A	751	PRO	0	0.014	0.005	19.687	0.013	0.013	0.000	0.000	0.000	0.000
52	A	752	GLY	0	-0.028	-0.012	22.544	0.009	0.009	0.000	0.000	0.000	0.000
53	A	753	ASP	-1	-0.845	-0.918	23.612	-0.159	-0.159	0.000	0.000	0.000	0.000
54	A	754	ILE	0	-0.041	-0.020	25.268	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	755	LEU	0	-0.022	-0.006	21.719	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	756	VAL	0	-0.003	-0.015	25.545	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	757	GLY	0	0.025	0.022	28.844	0.006	0.006	0.000	0.000	0.000	0.000
58	A	758	ARG	1	0.847	0.912	32.319	0.071	0.071	0.000	0.000	0.000	0.000
59	A	759	THR	0	-0.008	0.020	34.831	0.003	0.003	0.000	0.000	0.000	0.000
60	A	760	SER	0	0.012	0.011	38.370	0.000	0.000	0.000	0.000	0.000	0.000
61	A	761	PHE	0	0.019	0.007	40.647	0.000	0.000	0.000	0.000	0.000	0.000
62	A	762	LYS	1	0.943	0.981	43.497	0.040	0.040	0.000	0.000	0.000	0.000
63	A	763	GLY	0	-0.002	-0.001	45.251	0.001	0.001	0.000	0.000	0.000	0.000
64	A	764	GLU	-1	-0.869	-0.962	46.672	-0.027	-0.027	0.000	0.000	0.000	0.000
65	A	765	SER	0	-0.085	-0.043	49.547	0.000	0.000	0.000	0.000	0.000	0.000
66	A	766	GLU	-1	-0.831	-0.908	43.783	-0.038	-0.038	0.000	0.000	0.000	0.000
67	A	767	PRO	0	-0.031	0.008	48.321	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	768	THR	0	0.038	0.023	50.559	0.002	0.002	0.000	0.000	0.000	0.000
69	A	769	PRO	0	0.003	-0.025	53.234	0.000	0.000	0.000	0.000	0.000	0.000
70	A	770	GLU	-1	-0.858	-0.936	56.461	-0.025	-0.025	0.000	0.000	0.000	0.000
71	A	771	GLU	-1	-0.867	-0.943	50.633	-0.034	-0.034	0.000	0.000	0.000	0.000
72	A	772	ARG	1	0.907	0.960	53.688	0.024	0.024	0.000	0.000	0.000	0.000
73	A	773	LEU	0	-0.021	-0.009	56.184	0.000	0.000	0.000	0.000	0.000	0.000
74	A	774	LEU	0	0.032	0.018	55.414	0.000	0.000	0.000	0.000	0.000	0.000
75	A	775	ARG	1	0.861	0.925	52.146	0.029	0.029	0.000	0.000	0.000	0.000
76	A	776	SER	0	-0.065	-0.030	56.359	0.000	0.000	0.000	0.000	0.000	0.000
77	A	777	ILE	0	-0.058	-0.021	59.767	0.001	0.001	0.000	0.000	0.000	0.000
78	A	778	PHE	0	-0.028	-0.024	57.600	0.000	0.000	0.000	0.000	0.000	0.000
79	A	779	GLY	0	0.029	0.034	57.655	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	780	GLU	-1	-0.836	-0.922	53.080	-0.030	-0.030	0.000	0.000	0.000	0.000
81	A	781	LYS	1	0.923	0.950	51.731	0.035	0.035	0.000	0.000	0.000	0.000
82	A	782	ALA	0	-0.012	0.019	51.535	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	783	ARG	1	0.837	0.921	48.568	0.036	0.036	0.000	0.000	0.000	0.000
84	A	784	ASP	-1	-0.875	-0.920	46.403	-0.042	-0.042	0.000	0.000	0.000	0.000
85	A	785	VAL	0	-0.038	-0.022	42.050	0.001	0.001	0.000	0.000	0.000	0.000
86	A	786	LYS	1	0.844	0.903	39.834	0.043	0.043	0.000	0.000	0.000	0.000
87	A	787	ASP	-1	-0.740	-0.859	34.577	-0.082	-0.082	0.000	0.000	0.000	0.000
88	A	788	THR	0	-0.086	-0.064	35.010	0.001	0.001	0.000	0.000	0.000	0.000
89	A	789	SER	0	0.039	-0.001	30.977	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	790	LEU	0	-0.028	-0.004	25.076	0.003	0.003	0.000	0.000	0.000	0.000
91	A	791	ARG	1	0.862	0.923	26.422	0.085	0.085	0.000	0.000	0.000	0.000
92	A	792	VAL	0	-0.011	0.004	20.141	0.002	0.002	0.000	0.000	0.000	0.000
93	A	793	PRO	0	0.042	0.027	20.871	0.014	0.014	0.000	0.000	0.000	0.000
94	A	794	PRO	0	0.001	-0.023	21.175	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	795	GLY	0	-0.014	0.002	18.746	0.007	0.007	0.000	0.000	0.000	0.000
96	A	796	GLU	-1	-0.839	-0.849	16.326	-0.182	-0.182	0.000	0.000	0.000	0.000
97	A	797	GLY	0	0.015	-0.013	16.150	0.023	0.023	0.000	0.000	0.000	0.000
98	A	798	GLY	0	-0.030	-0.020	14.395	-0.062	-0.062	0.000	0.000	0.000	0.000
99	A	799	ILE	0	-0.016	-0.001	14.272	0.045	0.045	0.000	0.000	0.000	0.000
100	A	800	VAL	0	0.016	0.024	16.059	-0.036	-0.036	0.000	0.000	0.000	0.000
101	A	801	VAL	0	-0.006	-0.016	14.602	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	802	ARG	1	0.936	0.963	18.008	0.217	0.217	0.000	0.000	0.000	0.000
103	A	803	THR	0	0.015	0.023	20.943	0.006	0.006	0.000	0.000	0.000	0.000
104	A	804	VAL	0	-0.045	-0.027	24.102	0.003	0.003	0.000	0.000	0.000	0.000
105	A	805	ARG	1	0.827	0.918	26.581	0.132	0.132	0.000	0.000	0.000	0.000
106	A	806	LEU	0	-0.007	-0.003	29.943	0.002	0.002	0.000	0.000	0.000	0.000
107	A	807	ARG	1	0.900	0.935	32.813	0.085	0.085	0.000	0.000	0.000	0.000
108	A	808	ARG	1	0.929	0.957	36.505	0.045	0.045	0.000	0.000	0.000	0.000
109	A	809	GLY	0	-0.043	-0.022	39.031	0.001	0.001	0.000	0.000	0.000	0.000
110	A	810	ASP	-1	-0.859	-0.915	37.257	-0.064	-0.064	0.000	0.000	0.000	0.000
111	A	811	PRO	0	-0.021	-0.026	38.857	0.003	0.003	0.000	0.000	0.000	0.000
112	A	812	GLY	0	-0.009	-0.006	37.313	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	813	VAL	0	-0.077	-0.022	34.603	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	814	GLU	-1	-0.893	-0.947	35.288	-0.033	-0.033	0.000	0.000	0.000	0.000
115	A	815	LEU	0	-0.077	-0.030	33.361	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	816	LYS	1	0.969	0.980	31.722	0.044	0.044	0.000	0.000	0.000	0.000
117	A	817	PRO	0	0.048	0.011	36.708	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	818	GLY	0	0.016	0.018	39.650	0.000	0.000	0.000	0.000	0.000	0.000
119	A	819	VAL	0	-0.022	-0.001	34.593	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	820	ARG	1	0.857	0.921	37.960	0.050	0.050	0.000	0.000	0.000	0.000
121	A	821	GLU	-1	-0.836	-0.929	34.763	-0.073	-0.073	0.000	0.000	0.000	0.000
122	A	822	VAL	0	-0.024	-0.002	29.238	0.001	0.001	0.000	0.000	0.000	0.000
123	A	823	VAL	0	0.018	0.012	27.205	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	824	ARG	1	0.824	0.904	23.582	0.106	0.106	0.000	0.000	0.000	0.000
125	A	825	VAL	0	0.021	0.008	20.968	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	826	TYR	0	-0.018	-0.008	17.343	0.017	0.017	0.000	0.000	0.000	0.000
127	A	827	VAL	0	0.034	0.025	15.369	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	828	ALA	0	-0.014	-0.004	11.263	-0.015	-0.015	0.000	0.000	0.000	0.000
129	A	829	GLN	0	0.053	0.023	10.855	0.039	0.039	0.000	0.000	0.000	0.000
130	A	830	LYS	1	0.925	0.977	9.762	0.388	0.388	0.000	0.000	0.000	0.000

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