FMO DATABASE

FMODB ID: QY1YY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1012628.109317
FMO2-HF: Nuclear repulsion	954458.297564
FMO2-HF: Total energy	-58169.811753
FMO2-MP2: Total energy	-58338.669012

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.
-0.488	0.938	-0.009	-0.699	-0.719	0.002

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 : 0.005 / 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	0.016	0.014	3.831	-0.406	0.891	-0.008	-0.675	-0.615	0.002
4	A	237	VAL	0	0.011	0.002	6.181	0.442	0.442	0.000	0.000	0.000	0.000
5	A	238	ASN	0	0.005	0.013	4.315	-0.457	-0.328	-0.001	-0.024	-0.104	0.000
6	A	239	ILE	0	0.005	0.001	8.345	0.000	0.000	0.000	0.000	0.000	0.000
7	A	240	VAL	0	-0.002	-0.005	10.374	0.042	0.042	0.000	0.000	0.000	0.000
8	A	241	MET	0	-0.003	0.017	12.986	-0.030	-0.030	0.000	0.000	0.000	0.000
9	A	242	ARG	1	0.935	0.957	15.850	-0.145	-0.145	0.000	0.000	0.000	0.000
10	A	243	GLN	0	0.049	0.025	17.622	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	244	PRO	0	-0.012	0.014	20.610	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	245	THR	0	-0.023	-0.026	23.764	0.004	0.004	0.000	0.000	0.000	0.000
13	A	246	THR	0	0.053	0.031	27.012	0.001	0.001	0.000	0.000	0.000	0.000
14	A	247	PRO	0	0.011	0.000	25.921	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	248	ASN	0	-0.001	0.012	25.008	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	249	PHE	0	0.044	0.007	26.185	0.005	0.005	0.000	0.000	0.000	0.000
17	A	250	SER	0	-0.061	-0.027	23.747	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	251	SER	0	0.031	0.012	20.664	0.009	0.009	0.000	0.000	0.000	0.000
19	A	252	ALA	0	0.002	-0.003	15.554	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	253	LEU	0	-0.008	-0.009	15.449	-0.022	-0.022	0.000	0.000	0.000	0.000
21	A	254	ASN	0	-0.002	0.004	18.427	0.014	0.014	0.000	0.000	0.000	0.000
22	A	255	ILE	0	0.005	-0.001	18.834	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	256	THR	0	-0.005	-0.004	23.138	0.012	0.012	0.000	0.000	0.000	0.000
24	A	257	SER	0	0.008	0.007	26.842	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	258	ALA	0	-0.003	-0.009	28.650	0.007	0.007	0.000	0.000	0.000	0.000
26	A	259	ASN	0	-0.007	-0.002	29.934	0.010	0.010	0.000	0.000	0.000	0.000
27	A	260	GLU	-1	-0.946	-0.976	31.476	-0.070	-0.070	0.000	0.000	0.000	0.000
28	A	261	GLY	0	0.014	0.012	33.253	0.002	0.002	0.000	0.000	0.000	0.000
29	A	262	GLY	0	-0.022	-0.013	29.047	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	263	SER	0	-0.039	-0.017	25.014	0.008	0.008	0.000	0.000	0.000	0.000
31	A	264	ALA	0	-0.013	0.001	25.337	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	265	MET	0	0.018	0.001	16.445	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	266	GLN	0	-0.037	-0.017	20.265	0.016	0.016	0.000	0.000	0.000	0.000
34	A	267	ILE	0	0.006	-0.007	14.654	-0.030	-0.030	0.000	0.000	0.000	0.000
35	A	268	ARG	1	0.972	0.985	16.156	0.270	0.270	0.000	0.000	0.000	0.000
36	A	269	GLY	0	0.017	0.013	14.026	-0.066	-0.066	0.000	0.000	0.000	0.000
37	A	270	VAL	0	-0.028	-0.010	13.658	0.044	0.044	0.000	0.000	0.000	0.000
38	A	271	GLU	-1	-0.833	-0.891	11.568	-0.348	-0.348	0.000	0.000	0.000	0.000
39	A	272	LYS	1	0.961	0.985	13.830	0.076	0.076	0.000	0.000	0.000	0.000
40	A	273	ALA	0	-0.037	-0.052	14.247	0.024	0.024	0.000	0.000	0.000	0.000
41	A	274	LEU	0	-0.015	0.006	9.945	0.039	0.039	0.000	0.000	0.000	0.000
42	A	275	GLY	0	0.020	0.013	14.001	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	276	THR	0	0.003	-0.014	13.011	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	277	LEU	0	-0.013	0.005	13.068	-0.053	-0.053	0.000	0.000	0.000	0.000
45	A	278	LYS	1	0.885	0.946	12.006	-0.094	-0.094	0.000	0.000	0.000	0.000
46	A	279	ILE	0	0.040	0.015	13.674	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	280	THR	0	-0.070	-0.056	13.533	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	281	HIS	0	-0.018	-0.009	16.439	0.001	0.001	0.000	0.000	0.000	0.000
49	A	282	GLU	-1	-0.989	-0.992	16.785	0.302	0.302	0.000	0.000	0.000	0.000
50	A	283	ASN	0	0.052	0.028	19.878	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	284	PRO	0	-0.040	-0.011	22.264	0.016	0.016	0.000	0.000	0.000	0.000
52	A	285	SER	0	-0.010	-0.003	23.277	0.006	0.006	0.000	0.000	0.000	0.000
53	A	286	VAL	0	-0.012	-0.017	26.073	0.004	0.004	0.000	0.000	0.000	0.000
54	A	287	ASP	-1	-0.888	-0.939	27.527	0.086	0.086	0.000	0.000	0.000	0.000
55	A	288	LYS	1	0.802	0.869	28.989	-0.077	-0.077	0.000	0.000	0.000	0.000
56	A	289	GLU	-1	-0.838	-0.908	30.077	0.066	0.066	0.000	0.000	0.000	0.000
57	A	290	TYR	0	-0.011	0.009	27.671	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	291	ASP	-1	-0.855	-0.930	25.369	0.100	0.100	0.000	0.000	0.000	0.000
59	A	292	GLU	-1	-0.918	-0.952	28.346	0.046	0.046	0.000	0.000	0.000	0.000
60	A	293	ASN	0	-0.073	-0.035	30.778	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	294	ALA	0	-0.066	-0.009	25.241	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	295	ALA	0	0.017	-0.006	25.263	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	296	ALA	0	-0.034	-0.014	20.424	0.004	0.004	0.000	0.000	0.000	0.000
64	A	297	LEU	0	-0.020	-0.019	21.420	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	298	SER	0	0.010	0.012	23.406	0.003	0.003	0.000	0.000	0.000	0.000
66	A	299	ILE	0	-0.040	-0.030	25.974	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	300	ASP	-1	-0.856	-0.929	28.523	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	301	ILE	0	-0.048	-0.008	31.457	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	302	VAL	0	0.026	0.025	33.993	0.003	0.003	0.000	0.000	0.000	0.000
70	A	303	LYS	1	0.841	0.932	36.534	0.019	0.019	0.000	0.000	0.000	0.000
71	A	304	LYS	1	0.983	0.979	38.491	0.039	0.039	0.000	0.000	0.000	0.000
72	A	305	GLN	0	0.061	0.023	34.873	0.005	0.005	0.000	0.000	0.000	0.000
73	A	306	LYS	1	0.987	0.990	39.804	0.030	0.030	0.000	0.000	0.000	0.000
74	A	307	GLY	0	0.018	-0.010	43.061	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	308	GLY	0	-0.025	0.015	42.861	0.000	0.000	0.000	0.000	0.000	0.000
76	A	309	LYS	1	0.976	0.966	43.911	0.026	0.026	0.000	0.000	0.000	0.000
77	A	310	GLY	0	0.034	0.020	42.914	0.002	0.002	0.000	0.000	0.000	0.000
78	A	311	THR	0	-0.004	-0.011	37.119	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	312	ALA	0	0.048	0.026	39.453	0.003	0.003	0.000	0.000	0.000	0.000
80	A	313	ALA	0	-0.030	0.004	34.114	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	314	GLN	0	0.032	0.007	33.216	0.001	0.001	0.000	0.000	0.000	0.000
82	A	315	GLY	0	0.030	0.016	31.442	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	316	ILE	0	-0.008	-0.012	26.331	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	317	TYR	0	-0.011	0.008	28.517	0.002	0.002	0.000	0.000	0.000	0.000
85	A	318	ILE	0	-0.007	-0.011	25.871	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	319	ASN	0	0.027	0.012	27.479	0.008	0.008	0.000	0.000	0.000	0.000
87	A	320	SER	0	-0.012	-0.012	26.781	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	321	THR	0	-0.003	-0.003	28.236	0.004	0.004	0.000	0.000	0.000	0.000
89	A	322	SER	0	0.004	0.002	27.883	0.001	0.001	0.000	0.000	0.000	0.000
90	A	323	GLY	0	0.042	0.044	29.567	0.006	0.006	0.000	0.000	0.000	0.000
91	A	324	THR	0	-0.032	-0.024	25.721	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	325	ALA	0	0.048	0.025	28.102	0.005	0.005	0.000	0.000	0.000	0.000
93	A	326	GLY	0	-0.047	-0.021	25.966	0.007	0.007	0.000	0.000	0.000	0.000
94	A	327	LYS	1	0.889	0.933	26.897	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	328	MET	0	0.058	0.046	26.288	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	329	LEU	0	0.019	0.021	26.489	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	330	ARG	1	0.821	0.869	23.920	-0.025	-0.025	0.000	0.000	0.000	0.000
98	A	331	ILE	0	0.049	0.034	25.224	0.004	0.004	0.000	0.000	0.000	0.000
99	A	332	ARG	1	0.821	0.882	22.854	-0.062	-0.062	0.000	0.000	0.000	0.000
100	A	333	ASN	0	0.052	0.032	25.487	0.011	0.011	0.000	0.000	0.000	0.000
101	A	334	LYS	1	0.958	0.960	24.332	-0.101	-0.101	0.000	0.000	0.000	0.000
102	A	335	ASN	0	0.022	0.008	20.079	0.001	0.001	0.000	0.000	0.000	0.000
103	A	336	LYS	1	0.948	0.986	24.053	-0.092	-0.092	0.000	0.000	0.000	0.000
104	A	337	ASP	-1	-0.743	-0.824	27.288	0.042	0.042	0.000	0.000	0.000	0.000
105	A	338	LYS	1	0.911	0.942	28.906	-0.051	-0.051	0.000	0.000	0.000	0.000
106	A	339	PHE	0	0.070	0.035	30.267	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	340	TYR	0	-0.059	-0.030	29.745	0.004	0.004	0.000	0.000	0.000	0.000
108	A	341	VAL	0	0.058	0.036	30.433	0.001	0.001	0.000	0.000	0.000	0.000
109	A	342	GLY	0	0.007	-0.011	30.562	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	343	PRO	0	-0.047	-0.018	30.633	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	344	ASP	-1	-0.891	-0.941	32.140	-0.025	-0.025	0.000	0.000	0.000	0.000
112	A	345	GLY	0	-0.048	-0.019	34.608	0.000	0.000	0.000	0.000	0.000	0.000
113	A	346	ASP	-1	-0.899	-0.942	35.514	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	347	PHE	0	0.011	-0.007	35.108	0.000	0.000	0.000	0.000	0.000	0.000
115	A	348	TRP	0	-0.017	-0.003	32.025	0.003	0.003	0.000	0.000	0.000	0.000
116	A	349	SER	0	0.043	0.009	34.515	0.002	0.002	0.000	0.000	0.000	0.000
117	A	350	CYS	0	-0.091	-0.048	34.164	0.003	0.003	0.000	0.000	0.000	0.000
118	A	351	ALA	0	-0.006	0.005	36.236	0.003	0.003	0.000	0.000	0.000	0.000
119	A	352	SER	0	0.027	0.015	38.879	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	353	SER	0	-0.026	-0.014	39.861	0.001	0.001	0.000	0.000	0.000	0.000
121	A	354	ILE	0	0.005	-0.009	41.928	0.000	0.000	0.000	0.000	0.000	0.000
122	A	355	VAL	0	-0.013	-0.001	43.084	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	356	ASP	-1	-0.934	-0.942	45.409	0.007	0.007	0.000	0.000	0.000	0.000
124	A	357	GLY	0	0.028	0.000	47.710	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	358	ASN	0	-0.060	-0.025	49.668	0.002	0.002	0.000	0.000	0.000	0.000
126	A	359	LEU	0	0.030	0.013	44.611	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	360	THR	0	-0.015	-0.008	48.224	0.001	0.001	0.000	0.000	0.000	0.000
128	A	361	VAL	0	-0.028	-0.017	47.081	0.000	0.000	0.000	0.000	0.000	0.000
129	A	362	LYS	1	0.968	0.976	48.136	0.009	0.009	0.000	0.000	0.000	0.000
130	A	363	ASP	-1	-0.807	-0.883	50.922	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	364	PRO	0	-0.044	0.001	51.826	0.000	0.000	0.000	0.000	0.000	0.000
132	A	365	THR	0	0.014	-0.011	51.485	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	366	SER	0	-0.032	-0.027	49.316	0.001	0.001	0.000	0.000	0.000	0.000
134	A	367	GLY	0	0.026	0.019	52.026	0.000	0.000	0.000	0.000	0.000	0.000
135	A	368	LYS	1	0.921	0.946	47.958	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	369	HIS	0	0.014	0.034	46.956	0.000	0.000	0.000	0.000	0.000	0.000
137	A	370	ALA	0	0.018	0.009	48.839	0.001	0.001	0.000	0.000	0.000	0.000
138	A	371	ALA	0	-0.006	-0.002	50.591	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	372	THR	0	0.022	-0.004	53.266	0.001	0.001	0.000	0.000	0.000	0.000
140	A	373	LYS	1	0.812	0.870	55.134	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	374	ASP	-1	-0.860	-0.923	58.013	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	375	TYR	0	0.054	0.022	57.325	0.000	0.000	0.000	0.000	0.000	0.000
143	A	376	VAL	0	-0.021	-0.015	58.232	0.001	0.001	0.000	0.000	0.000	0.000
144	A	377	ASP	-1	-0.799	-0.898	60.835	0.002	0.002	0.000	0.000	0.000	0.000
145	A	378	GLU	-1	-0.918	-0.951	61.694	0.000	0.000	0.000	0.000	0.000	0.000
146	A	379	LYS	1	0.813	0.893	61.153	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	380	ILE	0	-0.025	0.001	64.646	0.000	0.000	0.000	0.000	0.000	0.000
148	A	381	ALA	0	-0.024	-0.021	66.854	0.000	0.000	0.000	0.000	0.000	0.000
149	A	382	GLU	-1	-0.862	-0.924	65.312	0.002	0.002	0.000	0.000	0.000	0.000
150	A	383	LEU	0	-0.025	-0.010	68.107	0.000	0.000	0.000	0.000	0.000	0.000
151	A	384	LYS	1	0.940	0.965	70.615	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	385	LYS	1	0.944	0.967	72.750	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	386	LEU	0	0.003	0.015	72.287	0.000	0.000	0.000	0.000	0.000	0.000
154	A	387	ILE	0	-0.022	-0.005	73.988	0.000	0.000	0.000	0.000	0.000	0.000
155	A	388	LEU	0	-0.078	-0.022	77.165	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)