FMO DATABASE

FMODB ID: K9393

Calculation Name: 2WB3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WB3

Chain ID: A

ChEMBL ID:

UniProt ID: Q99Z19

Base Structure: X-ray

Registration Date: 2023-06-21

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	155
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1011362.19319
FMO2-HF: Nuclear repulsion	953191.806745
FMO2-HF: Total energy	-58170.386445
FMO2-MP2: Total energy	-58339.294915

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:234:THR)

Summations of interaction energy for fragment #1(A:234:THR)

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.
0.294	1.718	-0.005	-0.673	-0.746	0.001

Interaction energy analysis for fragmet #1(A:234:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / 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

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	236	ALA	0	0.011	0.001	3.779	-0.184	1.062	-0.005	-0.607	-0.634	0.001
4	A	237	VAL	0	0.007	0.004	6.078	0.456	0.456	0.000	0.000	0.000	0.000
5	A	238	ASN	0	-0.016	0.000	3.874	0.087	0.265	0.000	-0.066	-0.112	0.000
6	A	239	ILE	0	0.011	0.008	8.034	-0.059	-0.059	0.000	0.000	0.000	0.000
7	A	240	VAL	0	0.005	-0.002	10.246	0.036	0.036	0.000	0.000	0.000	0.000
8	A	241	MET	0	-0.004	0.012	13.138	-0.022	-0.022	0.000	0.000	0.000	0.000
9	A	242	ARG	1	0.956	0.971	15.754	-0.115	-0.115	0.000	0.000	0.000	0.000
10	A	243	GLN	0	0.044	0.026	17.574	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	244	PRO	0	-0.025	0.002	20.486	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	245	THR	0	-0.005	-0.020	23.784	0.004	0.004	0.000	0.000	0.000	0.000
13	A	246	THR	0	0.032	0.018	26.916	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	247	PRO	0	0.023	0.013	26.207	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	248	ASN	0	-0.013	0.004	25.239	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	249	PHE	0	0.042	0.015	26.302	0.004	0.004	0.000	0.000	0.000	0.000
17	A	250	SER	0	-0.049	-0.013	23.765	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	251	SER	0	0.027	-0.012	20.671	0.005	0.005	0.000	0.000	0.000	0.000
19	A	252	ALA	0	-0.028	-0.011	15.565	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	253	LEU	0	-0.001	-0.004	15.415	-0.018	-0.018	0.000	0.000	0.000	0.000
21	A	254	ASN	0	0.009	0.006	18.420	0.015	0.015	0.000	0.000	0.000	0.000
22	A	255	ILE	0	-0.005	-0.003	18.607	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	256	THR	0	0.002	0.006	23.027	0.011	0.011	0.000	0.000	0.000	0.000
24	A	257	SER	0	-0.001	-0.005	26.756	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	258	ALA	0	0.009	-0.001	29.022	0.007	0.007	0.000	0.000	0.000	0.000
26	A	259	ASN	0	-0.014	-0.002	30.506	0.010	0.010	0.000	0.000	0.000	0.000
27	A	260	GLU	-1	-0.933	-0.973	31.848	-0.066	-0.066	0.000	0.000	0.000	0.000
28	A	261	GLY	0	0.003	0.009	33.672	0.001	0.001	0.000	0.000	0.000	0.000
29	A	262	GLY	0	-0.033	-0.026	29.459	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	263	SER	0	-0.029	-0.012	25.399	0.007	0.007	0.000	0.000	0.000	0.000
31	A	264	ALA	0	-0.006	-0.003	25.585	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	265	MET	0	0.004	0.010	16.524	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	266	GLN	0	-0.022	-0.013	20.372	0.012	0.012	0.000	0.000	0.000	0.000
34	A	267	ILE	0	0.020	0.008	14.797	-0.028	-0.028	0.000	0.000	0.000	0.000
35	A	268	ARG	1	0.942	0.965	16.007	0.265	0.265	0.000	0.000	0.000	0.000
36	A	269	GLY	0	0.040	0.022	14.066	-0.066	-0.066	0.000	0.000	0.000	0.000
37	A	270	VAL	0	-0.047	-0.028	13.587	0.046	0.046	0.000	0.000	0.000	0.000
38	A	271	GLU	-1	-0.799	-0.877	11.743	-0.367	-0.367	0.000	0.000	0.000	0.000
39	A	272	LYS	1	0.954	0.979	14.086	0.109	0.109	0.000	0.000	0.000	0.000
40	A	273	ALA	0	-0.044	-0.025	14.538	0.028	0.028	0.000	0.000	0.000	0.000
41	A	274	LEU	0	-0.012	-0.002	10.064	0.032	0.032	0.000	0.000	0.000	0.000
42	A	275	GLY	0	0.029	0.016	14.254	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	276	THR	0	-0.036	-0.042	13.489	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	277	LEU	0	-0.008	0.006	13.700	-0.048	-0.048	0.000	0.000	0.000	0.000
45	A	278	LYS	1	0.867	0.940	12.449	-0.059	-0.059	0.000	0.000	0.000	0.000
46	A	279	ILE	0	0.044	0.022	13.849	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	280	THR	0	-0.042	-0.042	13.590	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	281	HIS	0	-0.003	-0.001	16.420	0.008	0.008	0.000	0.000	0.000	0.000
49	A	282	GLU	-1	-0.980	-0.994	16.769	0.264	0.264	0.000	0.000	0.000	0.000
50	A	283	ASN	0	0.008	0.013	20.056	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	284	PRO	0	-0.045	-0.017	22.404	0.013	0.013	0.000	0.000	0.000	0.000
52	A	285	SER	0	-0.007	-0.005	23.400	0.002	0.002	0.000	0.000	0.000	0.000
53	A	286	VAL	0	0.000	-0.005	25.860	0.005	0.005	0.000	0.000	0.000	0.000
54	A	287	ASP	-1	-0.890	-0.943	27.660	0.073	0.073	0.000	0.000	0.000	0.000
55	A	288	LYS	1	0.801	0.875	29.090	-0.065	-0.065	0.000	0.000	0.000	0.000
56	A	289	GLU	-1	-0.827	-0.909	30.156	0.057	0.057	0.000	0.000	0.000	0.000
57	A	290	TYR	0	-0.044	-0.005	27.622	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	291	ASP	-1	-0.831	-0.916	25.467	0.086	0.086	0.000	0.000	0.000	0.000
59	A	292	GLU	-1	-0.928	-0.954	28.423	0.038	0.038	0.000	0.000	0.000	0.000
60	A	293	ASN	0	-0.061	-0.025	30.371	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	294	ALA	0	-0.043	-0.005	24.960	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	295	ALA	0	0.013	-0.010	24.996	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	296	ALA	0	-0.049	-0.026	20.052	0.001	0.001	0.000	0.000	0.000	0.000
64	A	297	LEU	0	-0.033	-0.022	20.662	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	298	SER	0	0.005	0.006	23.251	0.004	0.004	0.000	0.000	0.000	0.000
66	A	299	ILE	0	-0.023	-0.016	25.936	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	300	ASP	-1	-0.844	-0.913	28.548	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	301	ILE	0	-0.070	-0.036	31.679	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	302	VAL	0	0.029	0.029	34.089	0.002	0.002	0.000	0.000	0.000	0.000
70	A	303	LYS	1	0.845	0.933	36.461	0.021	0.021	0.000	0.000	0.000	0.000
71	A	304	LYS	1	0.967	0.973	38.473	0.037	0.037	0.000	0.000	0.000	0.000
72	A	305	GLN	0	0.064	0.022	34.987	0.004	0.004	0.000	0.000	0.000	0.000
73	A	306	LYS	1	1.011	1.004	39.995	0.029	0.029	0.000	0.000	0.000	0.000
74	A	307	GLY	0	0.026	0.007	43.139	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	308	GLY	0	-0.001	0.011	43.146	0.000	0.000	0.000	0.000	0.000	0.000
76	A	309	LYS	1	0.932	0.949	44.219	0.026	0.026	0.000	0.000	0.000	0.000
77	A	310	GLY	0	0.056	0.032	43.043	0.002	0.002	0.000	0.000	0.000	0.000
78	A	311	THR	0	-0.015	-0.021	37.375	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	312	ALA	0	0.033	0.020	39.526	0.003	0.003	0.000	0.000	0.000	0.000
80	A	313	ALA	0	-0.015	0.014	34.312	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	314	GLN	0	0.024	0.003	33.397	0.001	0.001	0.000	0.000	0.000	0.000
82	A	315	GLY	0	0.028	0.015	31.605	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	316	ILE	0	0.001	-0.013	27.072	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	317	TYR	0	0.004	0.019	28.542	0.002	0.002	0.000	0.000	0.000	0.000
85	A	318	ILE	0	-0.010	-0.009	26.255	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	319	ASN	0	0.001	-0.007	27.701	0.006	0.006	0.000	0.000	0.000	0.000
87	A	320	SER	0	0.000	-0.007	26.699	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	321	THR	0	0.034	0.013	28.442	0.003	0.003	0.000	0.000	0.000	0.000
89	A	322	SER	0	-0.052	-0.013	27.850	0.000	0.000	0.000	0.000	0.000	0.000
90	A	323	GLY	0	0.025	0.029	30.133	0.005	0.005	0.000	0.000	0.000	0.000
91	A	324	THR	0	-0.012	-0.023	25.936	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	325	ALA	0	0.062	0.032	28.285	0.005	0.005	0.000	0.000	0.000	0.000
93	A	326	GLY	0	-0.043	-0.017	26.115	0.006	0.006	0.000	0.000	0.000	0.000
94	A	327	LYS	1	0.860	0.929	26.927	0.006	0.006	0.000	0.000	0.000	0.000
95	A	328	MET	0	0.042	0.039	26.504	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	329	LEU	0	0.026	0.021	26.718	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	330	ARG	1	0.846	0.876	24.435	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	331	ILE	0	0.051	0.044	25.372	0.004	0.004	0.000	0.000	0.000	0.000
99	A	332	ARG	1	0.798	0.863	23.099	-0.045	-0.045	0.000	0.000	0.000	0.000
100	A	333	ASN	0	0.048	0.026	25.998	0.009	0.009	0.000	0.000	0.000	0.000
101	A	334	LYS	1	0.968	0.973	24.593	-0.083	-0.083	0.000	0.000	0.000	0.000
102	A	335	ASN	0	0.044	0.015	20.288	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	336	LYS	1	0.927	0.983	24.374	-0.083	-0.083	0.000	0.000	0.000	0.000
104	A	337	ASP	-1	-0.729	-0.814	27.511	0.029	0.029	0.000	0.000	0.000	0.000
105	A	338	LYS	1	0.862	0.897	29.006	-0.039	-0.039	0.000	0.000	0.000	0.000
106	A	339	PHE	0	0.067	0.041	30.555	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	340	TYR	0	-0.096	-0.060	29.931	0.002	0.002	0.000	0.000	0.000	0.000
108	A	341	VAL	0	0.063	0.031	30.699	0.001	0.001	0.000	0.000	0.000	0.000
109	A	342	GLY	0	-0.009	-0.017	30.605	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	343	PRO	0	-0.059	-0.019	30.831	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	344	ASP	-1	-0.887	-0.950	32.286	-0.029	-0.029	0.000	0.000	0.000	0.000
112	A	345	GLY	0	-0.024	-0.002	34.789	0.001	0.001	0.000	0.000	0.000	0.000
113	A	346	ASP	-1	-0.862	-0.915	35.254	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	347	PHE	0	0.007	-0.010	35.287	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	348	TRP	0	-0.002	0.004	32.038	0.003	0.003	0.000	0.000	0.000	0.000
116	A	349	SER	0	0.038	0.004	34.895	0.001	0.001	0.000	0.000	0.000	0.000
117	A	350	CYS	0	-0.066	-0.015	34.325	0.003	0.003	0.000	0.000	0.000	0.000
118	A	351	ALA	0	0.013	0.010	36.408	0.003	0.003	0.000	0.000	0.000	0.000
119	A	352	SER	0	0.028	0.016	39.155	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	353	SER	0	-0.024	-0.007	39.942	0.001	0.001	0.000	0.000	0.000	0.000
121	A	354	ILE	0	0.003	-0.005	41.975	0.000	0.000	0.000	0.000	0.000	0.000
122	A	355	VAL	0	-0.005	-0.006	43.143	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	356	ASP	-1	-0.930	-0.946	45.588	0.004	0.004	0.000	0.000	0.000	0.000
124	A	357	GLY	0	0.018	-0.001	47.892	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	358	ASN	0	-0.049	-0.022	49.840	0.001	0.001	0.000	0.000	0.000	0.000
126	A	359	LEU	0	0.017	0.010	44.910	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	360	THR	0	-0.014	-0.010	48.686	0.001	0.001	0.000	0.000	0.000	0.000
128	A	361	VAL	0	-0.018	-0.004	47.442	0.000	0.000	0.000	0.000	0.000	0.000
129	A	362	LYS	1	0.948	0.969	48.564	0.011	0.011	0.000	0.000	0.000	0.000
130	A	363	ASP	-1	-0.792	-0.876	51.163	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	364	PRO	0	-0.062	-0.009	52.238	0.000	0.000	0.000	0.000	0.000	0.000
132	A	365	THR	0	0.044	0.005	51.316	0.000	0.000	0.000	0.000	0.000	0.000
133	A	366	SER	0	-0.008	-0.008	49.447	0.001	0.001	0.000	0.000	0.000	0.000
134	A	367	GLY	0	0.046	0.029	52.058	0.000	0.000	0.000	0.000	0.000	0.000
135	A	368	LYS	1	0.849	0.902	48.091	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	369	HIS	0	0.014	0.034	47.191	0.000	0.000	0.000	0.000	0.000	0.000
137	A	370	ALA	0	0.022	0.013	49.200	0.001	0.001	0.000	0.000	0.000	0.000
138	A	371	ALA	0	0.001	-0.001	50.911	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	372	THR	0	0.005	-0.020	53.779	0.001	0.001	0.000	0.000	0.000	0.000
140	A	373	LYS	1	0.800	0.863	55.512	0.001	0.001	0.000	0.000	0.000	0.000
141	A	374	ASP	-1	-0.838	-0.915	58.254	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	375	TYR	0	0.042	0.021	57.761	0.000	0.000	0.000	0.000	0.000	0.000
143	A	376	VAL	0	-0.023	-0.017	58.594	0.001	0.001	0.000	0.000	0.000	0.000
144	A	377	ASP	-1	-0.791	-0.885	61.196	0.000	0.000	0.000	0.000	0.000	0.000
145	A	378	GLU	-1	-0.915	-0.952	61.786	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	379	LYS	1	0.818	0.904	61.478	0.001	0.001	0.000	0.000	0.000	0.000
147	A	380	ILE	0	-0.022	-0.002	65.018	0.000	0.000	0.000	0.000	0.000	0.000
148	A	381	ALA	0	-0.027	-0.014	67.310	0.000	0.000	0.000	0.000	0.000	0.000
149	A	382	GLU	-1	-0.853	-0.924	65.525	0.000	0.000	0.000	0.000	0.000	0.000
150	A	383	LEU	0	-0.001	0.004	68.441	0.000	0.000	0.000	0.000	0.000	0.000
151	A	384	LYS	1	0.949	0.959	70.651	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	385	LYS	1	0.911	0.956	72.701	0.001	0.001	0.000	0.000	0.000	0.000
153	A	386	LEU	0	-0.003	0.005	72.464	0.000	0.000	0.000	0.000	0.000	0.000
154	A	387	ILE	0	-0.037	-0.011	73.998	0.000	0.000	0.000	0.000	0.000	0.000
155	A	388	LEU	0	-0.064	-0.015	76.967	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:234:THR)