FMO DATABASE

FMODB ID: 397ML

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1049125.411257
FMO2-HF: Nuclear repulsion	999582.113892
FMO2-HF: Total energy	-49543.297365
FMO2-MP2: Total energy	-49691.94947

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.
0.04	1.005	-0.011	-0.432	-0.522	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 : 0.003 / q_NPA : -0.012

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

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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	0.013	0.015	3.809	-0.446	0.519	-0.011	-0.432	-0.522	0.002
4	A	704	HIS	0	-0.022	-0.023	6.529	0.403	0.403	0.000	0.000	0.000	0.000
5	A	705	ILE	0	-0.042	-0.032	9.335	0.039	0.039	0.000	0.000	0.000	0.000
6	A	706	GLU	-1	-0.806	-0.875	12.751	-0.139	-0.139	0.000	0.000	0.000	0.000
7	A	707	ARG	1	0.794	0.879	15.861	0.098	0.098	0.000	0.000	0.000	0.000
8	A	708	TYR	0	-0.025	-0.044	18.253	0.014	0.014	0.000	0.000	0.000	0.000
9	A	709	GLU	-1	-0.820	-0.898	22.232	-0.085	-0.085	0.000	0.000	0.000	0.000
10	A	710	ILE	0	0.008	0.011	25.806	0.007	0.007	0.000	0.000	0.000	0.000
11	A	711	GLU	-1	-0.808	-0.894	29.392	-0.054	-0.054	0.000	0.000	0.000	0.000
12	A	712	ALA	0	0.019	0.022	32.770	0.002	0.002	0.000	0.000	0.000	0.000
13	A	713	ARG	1	0.844	0.889	36.120	0.050	0.050	0.000	0.000	0.000	0.000
14	A	714	ASP	-1	-0.804	-0.894	38.840	-0.039	-0.039	0.000	0.000	0.000	0.000
15	A	715	THR	0	-0.022	-0.021	41.773	0.001	0.001	0.000	0.000	0.000	0.000
16	A	716	LYS	1	0.961	0.973	44.106	0.022	0.022	0.000	0.000	0.000	0.000
17	A	717	LEU	0	0.014	0.027	44.775	0.001	0.001	0.000	0.000	0.000	0.000
18	A	718	GLY	0	0.038	0.026	46.500	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	719	PRO	0	-0.073	-0.042	42.789	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	720	GLU	-1	-0.732	-0.826	36.922	-0.055	-0.055	0.000	0.000	0.000	0.000
21	A	721	ARG	1	0.916	0.949	38.625	0.060	0.060	0.000	0.000	0.000	0.000
22	A	722	ILE	0	-0.006	-0.002	32.225	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	723	THR	0	-0.047	-0.025	34.866	0.003	0.003	0.000	0.000	0.000	0.000
24	A	724	ARG	1	0.934	0.955	32.439	0.103	0.103	0.000	0.000	0.000	0.000
25	A	725	ASP	-1	-1.026	-0.998	35.600	-0.063	-0.063	0.000	0.000	0.000	0.000
26	A	726	ILE	0	-0.022	0.002	33.849	0.004	0.004	0.000	0.000	0.000	0.000
27	A	727	PRO	0	0.002	0.010	38.147	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	728	HIS	0	-0.009	-0.029	38.726	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	729	LEU	0	-0.005	0.016	33.436	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	730	SER	0	0.008	0.001	34.131	0.000	0.000	0.000	0.000	0.000	0.000
31	A	731	GLU	-1	-0.775	-0.904	34.853	-0.101	-0.101	0.000	0.000	0.000	0.000
32	A	732	ALA	0	-0.033	-0.013	31.267	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	733	ALA	0	-0.004	0.005	30.287	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	734	LEU	0	0.019	0.007	30.317	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	735	ARG	1	0.835	0.914	29.424	0.109	0.109	0.000	0.000	0.000	0.000
36	A	736	ASP	-1	-0.784	-0.882	24.888	-0.188	-0.188	0.000	0.000	0.000	0.000
37	A	737	LEU	0	-0.045	-0.006	27.482	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	738	ASP	-1	-0.707	-0.848	29.688	-0.117	-0.117	0.000	0.000	0.000	0.000
39	A	739	GLU	-1	-0.928	-0.980	31.366	-0.085	-0.085	0.000	0.000	0.000	0.000
40	A	740	GLU	-1	-0.803	-0.865	32.807	-0.087	-0.087	0.000	0.000	0.000	0.000
41	A	741	GLY	0	-0.025	-0.014	32.566	0.005	0.005	0.000	0.000	0.000	0.000
42	A	742	VAL	0	-0.084	-0.030	27.066	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	743	VAL	0	-0.002	0.015	23.540	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	744	ARG	1	0.841	0.905	23.315	0.200	0.200	0.000	0.000	0.000	0.000
45	A	745	ILE	0	0.012	-0.021	20.683	-0.016	-0.016	0.000	0.000	0.000	0.000
46	A	746	GLY	0	-0.014	-0.006	19.567	0.012	0.012	0.000	0.000	0.000	0.000
47	A	747	ALA	0	-0.045	-0.006	20.376	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	748	GLU	-1	-0.825	-0.906	17.336	-0.348	-0.348	0.000	0.000	0.000	0.000
49	A	749	VAL	0	-0.055	-0.014	18.970	0.029	0.029	0.000	0.000	0.000	0.000
50	A	750	LYS	1	0.877	0.906	18.901	0.190	0.190	0.000	0.000	0.000	0.000
51	A	751	PRO	0	0.021	0.008	19.698	0.013	0.013	0.000	0.000	0.000	0.000
52	A	752	GLY	0	-0.024	-0.009	22.539	0.008	0.008	0.000	0.000	0.000	0.000
53	A	753	ASP	-1	-0.844	-0.911	23.627	-0.159	-0.159	0.000	0.000	0.000	0.000
54	A	754	ILE	0	-0.044	-0.025	25.266	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	755	LEU	0	-0.020	-0.001	21.664	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	756	VAL	0	-0.001	-0.019	25.546	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	757	GLY	0	0.028	0.021	28.845	0.006	0.006	0.000	0.000	0.000	0.000
58	A	758	ARG	1	0.819	0.893	32.320	0.069	0.069	0.000	0.000	0.000	0.000
59	A	759	THR	0	0.005	0.024	34.831	0.002	0.002	0.000	0.000	0.000	0.000
60	A	760	SER	0	-0.013	-0.002	38.370	0.000	0.000	0.000	0.000	0.000	0.000
61	A	761	PHE	0	0.023	0.006	40.646	0.000	0.000	0.000	0.000	0.000	0.000
62	A	762	LYS	1	0.804	0.902	43.490	0.037	0.037	0.000	0.000	0.000	0.000
63	A	763	GLY	0	0.001	-0.009	45.224	0.001	0.001	0.000	0.000	0.000	0.000
64	A	764	GLU	-1	-0.841	-0.942	46.664	-0.027	-0.027	0.000	0.000	0.000	0.000
65	A	765	SER	0	-0.038	-0.017	49.097	0.000	0.000	0.000	0.000	0.000	0.000
66	A	766	GLU	-1	-0.832	-0.889	43.578	-0.038	-0.038	0.000	0.000	0.000	0.000
67	A	767	PRO	0	-0.009	0.014	48.317	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	768	THR	0	0.009	-0.006	50.555	0.002	0.002	0.000	0.000	0.000	0.000
69	A	769	PRO	0	0.021	-0.009	53.229	0.000	0.000	0.000	0.000	0.000	0.000
70	A	770	GLU	-1	-0.822	-0.904	56.337	-0.025	-0.025	0.000	0.000	0.000	0.000
71	A	771	GLU	-1	-0.799	-0.909	50.416	-0.034	-0.034	0.000	0.000	0.000	0.000
72	A	772	ARG	1	0.857	0.929	53.015	0.024	0.024	0.000	0.000	0.000	0.000
73	A	773	LEU	0	-0.005	0.006	56.182	0.000	0.000	0.000	0.000	0.000	0.000
74	A	774	LEU	0	0.027	0.013	55.394	0.000	0.000	0.000	0.000	0.000	0.000
75	A	775	ARG	1	0.818	0.893	52.377	0.028	0.028	0.000	0.000	0.000	0.000
76	A	776	SER	0	-0.073	-0.039	56.358	0.000	0.000	0.000	0.000	0.000	0.000
77	A	777	ILE	0	-0.062	-0.023	59.765	0.001	0.001	0.000	0.000	0.000	0.000
78	A	778	PHE	0	-0.021	-0.021	57.635	0.000	0.000	0.000	0.000	0.000	0.000
79	A	779	GLY	0	0.025	0.031	57.655	0.000	0.000	0.000	0.000	0.000	0.000
80	A	780	GLU	-1	-0.787	-0.890	52.923	-0.030	-0.030	0.000	0.000	0.000	0.000
81	A	781	LYS	1	0.923	0.952	51.736	0.034	0.034	0.000	0.000	0.000	0.000
82	A	782	ALA	0	-0.021	0.011	51.535	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	783	ARG	1	0.808	0.894	48.380	0.035	0.035	0.000	0.000	0.000	0.000
84	A	784	ASP	-1	-0.812	-0.888	46.624	-0.040	-0.040	0.000	0.000	0.000	0.000
85	A	785	VAL	0	-0.040	-0.014	42.074	0.001	0.001	0.000	0.000	0.000	0.000
86	A	786	LYS	1	0.825	0.885	39.851	0.042	0.042	0.000	0.000	0.000	0.000
87	A	787	ASP	-1	-0.722	-0.830	34.506	-0.081	-0.081	0.000	0.000	0.000	0.000
88	A	788	THR	0	-0.088	-0.063	35.021	0.001	0.001	0.000	0.000	0.000	0.000
89	A	789	SER	0	0.053	0.001	31.005	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	790	LEU	0	-0.027	-0.003	25.188	0.003	0.003	0.000	0.000	0.000	0.000
91	A	791	ARG	1	0.845	0.901	26.409	0.084	0.084	0.000	0.000	0.000	0.000
92	A	792	VAL	0	-0.011	0.002	20.129	0.002	0.002	0.000	0.000	0.000	0.000
93	A	793	PRO	0	0.032	0.027	20.876	0.013	0.013	0.000	0.000	0.000	0.000
94	A	794	PRO	0	0.000	-0.025	21.175	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	795	GLY	0	-0.016	0.002	18.751	0.006	0.006	0.000	0.000	0.000	0.000
96	A	796	GLU	-1	-0.828	-0.871	16.321	-0.180	-0.180	0.000	0.000	0.000	0.000
97	A	797	GLY	0	0.021	-0.010	16.180	0.022	0.022	0.000	0.000	0.000	0.000
98	A	798	GLY	0	-0.030	-0.021	14.396	-0.062	-0.062	0.000	0.000	0.000	0.000
99	A	799	ILE	0	-0.029	-0.011	14.396	0.047	0.047	0.000	0.000	0.000	0.000
100	A	800	VAL	0	0.018	0.025	16.063	-0.033	-0.033	0.000	0.000	0.000	0.000
101	A	801	VAL	0	-0.004	-0.015	14.602	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	802	ARG	1	0.938	0.969	18.014	0.203	0.203	0.000	0.000	0.000	0.000
103	A	803	THR	0	0.004	0.010	20.949	0.004	0.004	0.000	0.000	0.000	0.000
104	A	804	VAL	0	-0.047	-0.028	24.050	0.003	0.003	0.000	0.000	0.000	0.000
105	A	805	ARG	1	0.796	0.884	26.581	0.124	0.124	0.000	0.000	0.000	0.000
106	A	806	LEU	0	-0.003	0.005	30.130	0.002	0.002	0.000	0.000	0.000	0.000
107	A	807	ARG	1	0.821	0.870	32.813	0.080	0.080	0.000	0.000	0.000	0.000
108	A	808	ARG	1	0.878	0.922	36.505	0.042	0.042	0.000	0.000	0.000	0.000
109	A	809	GLY	0	-0.034	-0.017	39.031	0.000	0.000	0.000	0.000	0.000	0.000
110	A	810	ASP	-1	-0.852	-0.915	36.744	-0.061	-0.061	0.000	0.000	0.000	0.000
111	A	811	PRO	0	-0.021	-0.026	38.933	0.003	0.003	0.000	0.000	0.000	0.000
112	A	812	GLY	0	-0.009	-0.007	37.311	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	813	VAL	0	-0.076	-0.026	34.539	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	814	GLU	-1	-0.910	-0.949	35.277	-0.029	-0.029	0.000	0.000	0.000	0.000
115	A	815	LEU	0	-0.066	-0.027	33.398	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	816	LYS	1	0.871	0.910	30.736	0.052	0.052	0.000	0.000	0.000	0.000
117	A	817	PRO	0	0.040	0.016	36.689	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	818	GLY	0	0.012	0.009	39.632	0.000	0.000	0.000	0.000	0.000	0.000
119	A	819	VAL	0	-0.026	-0.002	34.541	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	820	ARG	1	0.843	0.905	37.945	0.047	0.047	0.000	0.000	0.000	0.000
121	A	821	GLU	-1	-0.773	-0.879	34.864	-0.071	-0.071	0.000	0.000	0.000	0.000
122	A	822	VAL	0	-0.020	-0.003	29.272	0.001	0.001	0.000	0.000	0.000	0.000
123	A	823	VAL	0	0.027	0.016	27.260	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	824	ARG	1	0.850	0.915	23.512	0.102	0.102	0.000	0.000	0.000	0.000
125	A	825	VAL	0	0.014	-0.002	20.995	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	826	TYR	0	-0.015	-0.008	17.381	0.015	0.015	0.000	0.000	0.000	0.000
127	A	827	VAL	0	0.026	0.019	15.433	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	828	ALA	0	-0.011	-0.001	11.320	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	829	GLN	0	0.052	0.016	10.873	0.042	0.042	0.000	0.000	0.000	0.000
130	A	830	LYS	1	0.856	0.941	9.761	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)