FMO DATABASE

FMODB ID: QVQ3Y

Calculation Name: 5B26-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5B26

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Z2G6

Base Structure: X-ray

Registration Date: 2023-09-24

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	173
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1668451.58457
FMO2-HF: Nuclear repulsion	1600908.791353
FMO2-HF: Total energy	-67542.793216
FMO2-MP2: Total energy	-67739.592343

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:352:LEU)

Summations of interaction energy for fragment #1(A:352:LEU)

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.
-14.327	-9.908	8.091	-5.817	-6.693	-0.044

Interaction energy analysis for fragmet #1(A:352:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : 0.004

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	354	GLU	-1	-0.926	-0.964	2.853	-3.193	-0.691	0.077	-1.117	-1.462	0.003
4	A	355	ASP	-1	-0.834	-0.913	2.137	-14.250	-12.897	8.011	-4.588	-4.777	-0.047
5	A	356	LEU	0	-0.012	-0.007	3.947	1.218	1.782	0.003	-0.112	-0.454	0.000
6	A	357	ILE	0	0.009	0.007	6.051	0.610	0.610	0.000	0.000	0.000	0.000
7	A	358	GLN	0	-0.019	0.007	7.414	0.052	0.052	0.000	0.000	0.000	0.000
8	A	359	TYR	0	-0.010	-0.007	7.660	0.309	0.309	0.000	0.000	0.000	0.000
9	A	360	TYR	0	0.018	-0.009	9.427	0.234	0.234	0.000	0.000	0.000	0.000
10	A	361	GLN	0	0.000	0.003	10.769	0.213	0.213	0.000	0.000	0.000	0.000
11	A	362	PHE	0	0.022	0.013	12.316	0.097	0.097	0.000	0.000	0.000	0.000
12	A	363	LEU	0	0.014	-0.002	12.816	0.087	0.087	0.000	0.000	0.000	0.000
13	A	364	ALA	0	-0.032	-0.007	15.372	0.067	0.067	0.000	0.000	0.000	0.000
14	A	365	GLU	-1	-0.869	-0.908	17.214	-0.369	-0.369	0.000	0.000	0.000	0.000
15	A	366	LYS	1	0.732	0.845	17.075	0.399	0.399	0.000	0.000	0.000	0.000
16	A	367	GLY	0	0.003	0.011	19.702	0.027	0.027	0.000	0.000	0.000	0.000
17	A	368	ASP	-1	-0.882	-0.932	17.120	-0.243	-0.243	0.000	0.000	0.000	0.000
18	A	369	VAL	0	0.054	0.016	19.546	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	370	GLN	0	0.006	-0.005	18.503	0.023	0.023	0.000	0.000	0.000	0.000
20	A	371	ALA	0	-0.015	-0.004	15.324	0.015	0.015	0.000	0.000	0.000	0.000
21	A	372	GLN	0	-0.044	-0.020	16.899	0.025	0.025	0.000	0.000	0.000	0.000
22	A	373	VAL	0	0.005	-0.001	19.770	0.019	0.019	0.000	0.000	0.000	0.000
23	A	374	GLY	0	-0.025	-0.004	16.773	0.029	0.029	0.000	0.000	0.000	0.000
24	A	375	LEU	0	0.003	-0.004	12.913	0.035	0.035	0.000	0.000	0.000	0.000
25	A	376	GLY	0	0.038	0.020	16.642	0.028	0.028	0.000	0.000	0.000	0.000
26	A	377	GLN	0	-0.006	-0.011	19.614	0.031	0.031	0.000	0.000	0.000	0.000
27	A	378	LEU	0	-0.022	-0.025	13.332	0.034	0.034	0.000	0.000	0.000	0.000
28	A	379	HIS	0	-0.050	-0.018	15.365	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	380	LEU	0	-0.025	-0.011	18.656	0.011	0.011	0.000	0.000	0.000	0.000
30	A	381	HIS	0	-0.009	-0.008	20.156	0.008	0.008	0.000	0.000	0.000	0.000
31	A	382	GLY	0	0.022	0.040	17.284	0.016	0.016	0.000	0.000	0.000	0.000
32	A	383	GLY	0	-0.031	-0.035	15.005	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	384	ARG	1	0.790	0.859	8.952	-0.263	-0.263	0.000	0.000	0.000	0.000
34	A	385	GLY	0	0.071	0.048	8.858	0.260	0.260	0.000	0.000	0.000	0.000
35	A	386	VAL	0	-0.072	-0.032	9.931	-0.175	-0.175	0.000	0.000	0.000	0.000
36	A	387	GLU	-1	-0.827	-0.898	12.857	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	388	GLN	0	-0.047	-0.029	15.870	-0.045	-0.045	0.000	0.000	0.000	0.000
38	A	389	ASN	0	-0.044	-0.038	19.081	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	390	HIS	0	0.077	0.012	20.839	-0.025	-0.025	0.000	0.000	0.000	0.000
40	A	391	GLN	0	-0.017	-0.001	23.634	0.006	0.006	0.000	0.000	0.000	0.000
41	A	392	ARG	1	0.919	0.934	14.609	0.262	0.262	0.000	0.000	0.000	0.000
42	A	393	ALA	0	-0.017	-0.001	21.275	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	394	PHE	0	0.053	0.021	22.249	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	395	ASP	-1	-0.851	-0.898	23.083	-0.119	-0.119	0.000	0.000	0.000	0.000
45	A	396	TYR	0	-0.005	-0.003	17.089	-0.016	-0.016	0.000	0.000	0.000	0.000
46	A	397	PHE	0	0.007	-0.005	22.537	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	398	ASN	0	-0.015	-0.023	25.309	0.007	0.007	0.000	0.000	0.000	0.000
48	A	399	LEU	0	-0.037	0.003	22.850	0.002	0.002	0.000	0.000	0.000	0.000
49	A	400	ALA	0	0.062	0.021	23.698	0.004	0.004	0.000	0.000	0.000	0.000
50	A	401	ALA	0	-0.055	-0.031	25.680	0.008	0.008	0.000	0.000	0.000	0.000
51	A	402	ASN	0	-0.064	-0.044	29.353	0.011	0.011	0.000	0.000	0.000	0.000
52	A	403	ALA	0	-0.032	0.000	26.544	0.002	0.002	0.000	0.000	0.000	0.000
53	A	404	GLY	0	0.008	0.007	28.554	0.001	0.001	0.000	0.000	0.000	0.000
54	A	405	ASN	0	0.002	-0.013	24.167	0.022	0.022	0.000	0.000	0.000	0.000
55	A	406	SER	0	0.060	0.015	28.082	0.004	0.004	0.000	0.000	0.000	0.000
56	A	407	HIS	0	0.045	0.019	25.446	0.012	0.012	0.000	0.000	0.000	0.000
57	A	408	ALA	0	-0.006	0.017	25.898	0.006	0.006	0.000	0.000	0.000	0.000
58	A	409	MET	0	-0.043	0.002	27.131	0.007	0.007	0.000	0.000	0.000	0.000
59	A	410	ALA	0	0.034	0.018	29.503	0.005	0.005	0.000	0.000	0.000	0.000
60	A	411	PHE	0	-0.043	-0.016	23.958	0.007	0.007	0.000	0.000	0.000	0.000
61	A	412	LEU	0	0.014	0.013	28.472	0.005	0.005	0.000	0.000	0.000	0.000
62	A	413	GLY	0	0.018	0.003	30.480	0.004	0.004	0.000	0.000	0.000	0.000
63	A	414	LYS	1	0.809	0.880	29.698	-0.026	-0.026	0.000	0.000	0.000	0.000
64	A	415	MET	0	0.018	0.010	26.193	0.001	0.001	0.000	0.000	0.000	0.000
65	A	416	TYR	0	0.040	0.030	31.115	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	417	SER	0	-0.060	-0.041	34.497	0.002	0.002	0.000	0.000	0.000	0.000
67	A	418	GLU	-1	-0.956	-0.948	31.485	0.034	0.034	0.000	0.000	0.000	0.000
68	A	419	GLY	0	0.035	0.019	32.488	0.000	0.000	0.000	0.000	0.000	0.000
69	A	420	SER	0	-0.042	-0.023	29.219	0.004	0.004	0.000	0.000	0.000	0.000
70	A	421	ASP	-1	-0.897	-0.956	29.526	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	422	ILE	0	-0.040	-0.014	26.675	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	423	VAL	0	-0.034	-0.006	29.454	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	424	PRO	0	0.031	0.018	32.250	0.007	0.007	0.000	0.000	0.000	0.000
74	A	425	GLN	0	-0.043	-0.026	36.004	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	426	SER	0	0.042	0.018	37.412	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	427	ASN	0	0.000	-0.009	38.803	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	428	GLU	-1	-0.886	-0.921	40.287	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	429	THR	0	-0.040	-0.041	37.356	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	430	ALA	0	0.001	0.002	36.282	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	431	LEU	0	0.001	0.005	37.321	0.000	0.000	0.000	0.000	0.000	0.000
81	A	432	HIS	0	0.001	0.006	37.382	0.002	0.002	0.000	0.000	0.000	0.000
82	A	433	TYR	0	0.011	-0.004	33.128	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	434	PHE	0	0.020	0.001	33.632	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	435	LYS	1	0.821	0.894	36.429	0.021	0.021	0.000	0.000	0.000	0.000
85	A	436	LYS	1	0.923	0.960	34.892	0.050	0.050	0.000	0.000	0.000	0.000
86	A	437	ALA	0	0.020	0.015	32.612	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	438	ALA	0	-0.031	-0.022	34.089	0.001	0.001	0.000	0.000	0.000	0.000
88	A	439	ASP	-1	-0.837	-0.894	36.657	-0.020	-0.020	0.000	0.000	0.000	0.000
89	A	440	MET	0	-0.076	-0.032	32.521	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	441	GLY	0	0.008	-0.001	33.503	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	442	ASN	0	0.010	0.002	28.701	0.011	0.011	0.000	0.000	0.000	0.000
92	A	443	PRO	0	0.026	0.019	30.647	0.001	0.001	0.000	0.000	0.000	0.000
93	A	444	VAL	0	0.037	0.020	28.689	0.003	0.003	0.000	0.000	0.000	0.000
94	A	445	GLY	0	0.045	0.017	32.151	0.001	0.001	0.000	0.000	0.000	0.000
95	A	446	GLN	0	-0.078	-0.033	34.505	0.004	0.004	0.000	0.000	0.000	0.000
96	A	447	SER	0	0.023	-0.027	34.897	0.000	0.000	0.000	0.000	0.000	0.000
97	A	448	GLY	0	-0.010	0.013	35.903	0.002	0.002	0.000	0.000	0.000	0.000
98	A	449	LEU	0	-0.031	-0.015	37.165	0.000	0.000	0.000	0.000	0.000	0.000
99	A	450	GLY	0	0.003	0.001	39.981	0.001	0.001	0.000	0.000	0.000	0.000
100	A	451	MET	0	0.004	-0.005	38.149	0.001	0.001	0.000	0.000	0.000	0.000
101	A	452	ALA	0	0.010	0.008	41.228	0.001	0.001	0.000	0.000	0.000	0.000
102	A	453	TYR	0	-0.003	-0.012	43.092	0.000	0.000	0.000	0.000	0.000	0.000
103	A	454	LEU	0	-0.023	-0.019	43.242	0.000	0.000	0.000	0.000	0.000	0.000
104	A	455	TYR	0	-0.033	-0.030	42.407	0.002	0.002	0.000	0.000	0.000	0.000
105	A	456	GLY	0	0.035	0.032	46.336	0.000	0.000	0.000	0.000	0.000	0.000
106	A	457	ARG	1	0.893	0.961	39.470	-0.018	-0.018	0.000	0.000	0.000	0.000
107	A	458	GLY	0	0.036	0.012	43.755	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	459	VAL	0	-0.007	0.010	45.613	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	460	GLN	0	-0.005	-0.003	47.983	0.001	0.001	0.000	0.000	0.000	0.000
110	A	461	VAL	0	0.011	0.005	49.605	0.000	0.000	0.000	0.000	0.000	0.000
111	A	462	ASN	0	-0.010	-0.008	49.239	0.000	0.000	0.000	0.000	0.000	0.000
112	A	463	TYR	0	0.065	0.022	48.559	0.000	0.000	0.000	0.000	0.000	0.000
113	A	464	ASP	-1	-0.803	-0.896	48.549	0.007	0.007	0.000	0.000	0.000	0.000
114	A	465	LEU	0	-0.048	-0.021	46.638	0.000	0.000	0.000	0.000	0.000	0.000
115	A	466	ALA	0	-0.005	0.003	44.370	0.000	0.000	0.000	0.000	0.000	0.000
116	A	467	LEU	0	0.024	0.016	43.538	0.001	0.001	0.000	0.000	0.000	0.000
117	A	468	LYS	1	0.880	0.926	43.939	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	469	TYR	0	-0.070	-0.034	40.567	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	470	PHE	0	0.051	0.013	38.821	0.000	0.000	0.000	0.000	0.000	0.000
120	A	471	GLN	0	0.010	-0.001	39.213	0.000	0.000	0.000	0.000	0.000	0.000
121	A	472	LYS	1	0.915	0.970	38.624	0.005	0.005	0.000	0.000	0.000	0.000
122	A	473	ALA	0	0.046	0.036	35.065	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	474	ALA	0	-0.025	-0.015	34.904	0.003	0.003	0.000	0.000	0.000	0.000
124	A	475	GLU	-1	-0.774	-0.867	36.256	0.029	0.029	0.000	0.000	0.000	0.000
125	A	476	GLN	0	-0.091	-0.043	32.324	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	477	GLY	0	0.000	0.010	31.587	0.002	0.002	0.000	0.000	0.000	0.000
127	A	478	TRP	0	-0.043	-0.032	27.974	0.007	0.007	0.000	0.000	0.000	0.000
128	A	479	VAL	0	0.066	0.032	30.615	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	480	ASP	-1	-0.768	-0.856	32.810	0.031	0.031	0.000	0.000	0.000	0.000
130	A	481	GLY	0	0.049	0.030	34.686	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	482	GLN	0	-0.087	-0.054	34.736	0.002	0.002	0.000	0.000	0.000	0.000
132	A	483	LEU	0	0.013	0.010	35.360	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	484	GLN	0	-0.029	-0.023	37.491	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	485	LEU	0	-0.023	-0.002	40.607	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	486	GLY	0	0.030	0.011	41.618	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	487	SER	0	0.002	-0.002	42.922	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	488	MET	0	-0.046	-0.016	44.813	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	489	TYR	0	0.041	0.020	45.180	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	490	TYR	0	0.017	-0.001	46.819	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	491	ASN	0	-0.045	-0.033	47.111	0.000	0.000	0.000	0.000	0.000	0.000
141	A	492	GLY	0	-0.004	0.013	50.484	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	493	ILE	0	-0.032	-0.002	47.262	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	494	GLY	0	0.009	-0.012	50.304	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	495	VAL	0	-0.054	-0.016	50.401	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	496	LYN	0	0.040	0.045	53.099	0.001	0.001	0.000	0.000	0.000	0.000
146	A	497	ARG	1	0.864	0.905	50.682	-0.030	-0.030	0.000	0.000	0.000	0.000
147	A	498	ASP	-1	-0.846	-0.910	50.134	0.026	0.026	0.000	0.000	0.000	0.000
148	A	499	TYR	0	0.001	-0.020	49.231	0.001	0.001	0.000	0.000	0.000	0.000
149	A	500	LYS	1	0.957	0.976	48.239	-0.027	-0.027	0.000	0.000	0.000	0.000
150	A	501	GLN	0	0.018	0.014	45.498	0.003	0.003	0.000	0.000	0.000	0.000
151	A	502	ALA	0	-0.025	-0.010	44.532	0.001	0.001	0.000	0.000	0.000	0.000
152	A	503	LEU	0	-0.008	0.001	43.478	0.002	0.002	0.000	0.000	0.000	0.000
153	A	504	LYS	1	0.801	0.907	40.719	-0.025	-0.025	0.000	0.000	0.000	0.000
154	A	505	TYR	0	-0.015	-0.046	39.290	0.003	0.003	0.000	0.000	0.000	0.000
155	A	506	PHE	0	0.019	0.003	38.534	0.003	0.003	0.000	0.000	0.000	0.000
156	A	507	ASN	0	-0.015	0.002	38.364	0.007	0.007	0.000	0.000	0.000	0.000
157	A	508	LEU	0	-0.036	-0.004	35.937	0.005	0.005	0.000	0.000	0.000	0.000
158	A	509	ALA	0	0.043	0.018	34.262	0.005	0.005	0.000	0.000	0.000	0.000
159	A	510	SER	0	-0.094	-0.053	33.367	0.007	0.007	0.000	0.000	0.000	0.000
160	A	511	GLN	0	0.002	-0.003	33.083	0.004	0.004	0.000	0.000	0.000	0.000
161	A	512	GLY	0	0.022	0.014	29.483	0.007	0.007	0.000	0.000	0.000	0.000
162	A	513	GLY	0	0.020	0.002	29.421	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	514	HIS	0	0.030	-0.001	30.861	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	515	ILE	0	0.015	0.019	31.673	0.006	0.006	0.000	0.000	0.000	0.000
165	A	516	LEU	0	-0.013	-0.018	28.873	0.005	0.005	0.000	0.000	0.000	0.000
166	A	517	ALA	0	-0.032	-0.005	27.264	0.007	0.007	0.000	0.000	0.000	0.000
167	A	518	PHE	0	0.050	0.024	26.135	0.011	0.011	0.000	0.000	0.000	0.000
168	A	519	TYR	0	0.012	0.002	25.370	0.015	0.015	0.000	0.000	0.000	0.000
169	A	520	ASN	0	-0.008	0.010	22.313	0.017	0.017	0.000	0.000	0.000	0.000
170	A	521	LEU	0	0.007	-0.002	21.290	0.016	0.016	0.000	0.000	0.000	0.000
171	A	522	ALA	0	-0.035	-0.012	21.792	0.021	0.021	0.000	0.000	0.000	0.000
172	A	523	GLN	0	-0.079	-0.040	18.082	0.032	0.032	0.000	0.000	0.000	0.000
173	A	524	MET	0	-0.051	-0.008	15.612	0.019	0.019	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:352:LEU)