FMO DATABASE

FMODB ID: LZQ79

Calculation Name: 5H8A-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5H8A

Chain ID: D

ChEMBL ID:

UniProt ID: O74958

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	171
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1806676.299725
FMO2-HF: Nuclear repulsion	1737122.299383
FMO2-HF: Total energy	-69554.000342
FMO2-MP2: Total energy	-69752.462165

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(D:314:PRO)

Summations of interaction energy for fragment #1(D:314:PRO)

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.
-0.669	1.129	-0.013	-0.749	-1.034	0.001

Interaction energy analysis for fragmet #1(D:314:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.016 / q_NPA : -0.035

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	D	316	LEU	0	-0.008	0.001	3.814	-1.468	-0.133	-0.019	-0.538	-0.779	0.001
4	D	317	ASN	0	-0.005	0.005	6.197	0.640	0.640	0.000	0.000	0.000	0.000
5	D	318	PHE	0	0.083	0.020	8.677	0.028	0.028	0.000	0.000	0.000	0.000
6	D	319	SER	0	-0.046	-0.024	12.079	0.119	0.119	0.000	0.000	0.000	0.000
7	D	320	ARG	1	0.954	0.971	14.116	0.306	0.306	0.000	0.000	0.000	0.000
8	D	321	ALA	0	0.083	0.043	15.340	-0.006	-0.006	0.000	0.000	0.000	0.000
9	D	322	SER	0	-0.043	-0.030	16.393	-0.005	-0.005	0.000	0.000	0.000	0.000
10	D	323	GLU	-1	-0.893	-0.950	18.388	-0.248	-0.248	0.000	0.000	0.000	0.000
11	D	324	HIS	0	-0.020	0.010	12.809	0.007	0.007	0.000	0.000	0.000	0.000
12	D	325	ARG	1	0.717	0.796	18.295	0.229	0.229	0.000	0.000	0.000	0.000
13	D	326	ASN	0	-0.008	-0.008	21.604	-0.005	-0.005	0.000	0.000	0.000	0.000
14	D	327	GLU	-1	-0.858	-0.943	23.705	-0.207	-0.207	0.000	0.000	0.000	0.000
15	D	328	LYS	1	0.741	0.871	27.293	0.162	0.162	0.000	0.000	0.000	0.000
16	D	329	GLY	0	0.059	0.042	26.414	0.009	0.009	0.000	0.000	0.000	0.000
17	D	330	GLU	-1	-0.821	-0.888	25.408	-0.167	-0.167	0.000	0.000	0.000	0.000
18	D	331	ARG	1	0.953	0.980	18.126	0.255	0.255	0.000	0.000	0.000	0.000
19	D	332	ILE	0	-0.036	-0.015	18.359	0.014	0.014	0.000	0.000	0.000	0.000
20	D	333	SER	0	-0.086	-0.066	15.111	-0.035	-0.035	0.000	0.000	0.000	0.000
21	D	334	MET	0	-0.016	-0.003	11.808	-0.002	-0.002	0.000	0.000	0.000	0.000
22	D	335	ILE	0	-0.080	-0.023	10.238	-0.118	-0.118	0.000	0.000	0.000	0.000
23	D	336	ASN	0	0.010	-0.008	12.309	0.016	0.016	0.000	0.000	0.000	0.000
24	D	337	PRO	0	0.067	0.026	15.047	0.053	0.053	0.000	0.000	0.000	0.000
25	D	338	ARG	1	0.912	0.952	17.895	0.327	0.327	0.000	0.000	0.000	0.000
26	D	339	VAL	0	-0.054	-0.012	19.000	0.037	0.037	0.000	0.000	0.000	0.000
27	D	340	VAL	0	0.023	0.014	20.430	-0.021	-0.021	0.000	0.000	0.000	0.000
28	D	341	LEU	0	-0.123	-0.055	18.231	0.005	0.005	0.000	0.000	0.000	0.000
29	D	342	ASP	-1	-0.772	-0.877	22.918	-0.151	-0.151	0.000	0.000	0.000	0.000
30	D	343	GLU	-1	-0.775	-0.870	23.744	-0.202	-0.202	0.000	0.000	0.000	0.000
31	D	344	ASN	0	-0.095	-0.047	24.018	0.004	0.004	0.000	0.000	0.000	0.000
32	D	345	GLY	0	0.007	0.000	20.266	-0.010	-0.010	0.000	0.000	0.000	0.000
33	D	346	ILE	0	-0.016	-0.008	20.178	-0.023	-0.023	0.000	0.000	0.000	0.000
34	D	347	SER	0	0.019	0.015	21.562	0.006	0.006	0.000	0.000	0.000	0.000
35	D	348	HIS	0	0.028	0.001	23.405	0.008	0.008	0.000	0.000	0.000	0.000
36	D	349	ARG	1	0.959	0.975	25.016	0.151	0.151	0.000	0.000	0.000	0.000
37	D	350	SER	0	-0.016	-0.010	21.276	0.017	0.017	0.000	0.000	0.000	0.000
38	D	351	ARG	1	0.838	0.897	22.054	0.088	0.088	0.000	0.000	0.000	0.000
39	D	352	TYR	0	0.030	0.011	17.559	0.016	0.016	0.000	0.000	0.000	0.000
40	D	353	PHE	0	0.014	0.005	21.058	-0.006	-0.006	0.000	0.000	0.000	0.000
41	D	354	ILE	0	0.023	0.021	18.225	0.003	0.003	0.000	0.000	0.000	0.000
42	D	355	MET	0	-0.037	0.003	21.204	0.002	0.002	0.000	0.000	0.000	0.000
43	D	356	LEU	0	0.022	-0.001	20.481	0.016	0.016	0.000	0.000	0.000	0.000
44	D	357	CYS	0	-0.101	-0.032	23.164	-0.005	-0.005	0.000	0.000	0.000	0.000
45	D	358	ASP	-1	-0.836	-0.917	24.770	0.083	0.083	0.000	0.000	0.000	0.000
46	D	359	ASN	0	0.056	0.009	27.503	0.003	0.003	0.000	0.000	0.000	0.000
47	D	360	GLU	-1	-0.881	-0.960	27.083	0.121	0.121	0.000	0.000	0.000	0.000
48	D	361	THR	0	-0.005	-0.004	28.734	-0.002	-0.002	0.000	0.000	0.000	0.000
49	D	362	ALA	0	0.018	0.013	29.535	-0.004	-0.004	0.000	0.000	0.000	0.000
50	D	363	ILE	0	0.022	0.008	23.584	-0.005	-0.005	0.000	0.000	0.000	0.000
51	D	364	ALA	0	-0.016	0.003	27.314	-0.003	-0.003	0.000	0.000	0.000	0.000
52	D	365	HIS	0	0.029	-0.002	29.085	-0.008	-0.008	0.000	0.000	0.000	0.000
53	D	366	ALA	0	0.019	0.040	27.678	-0.006	-0.006	0.000	0.000	0.000	0.000
54	D	367	LYS	1	0.839	0.921	21.264	-0.127	-0.127	0.000	0.000	0.000	0.000
55	D	368	LYS	1	0.874	0.964	27.502	-0.048	-0.048	0.000	0.000	0.000	0.000
56	D	369	THR	0	-0.048	-0.054	30.978	-0.005	-0.005	0.000	0.000	0.000	0.000
57	D	370	SER	0	-0.042	-0.009	29.266	-0.005	-0.005	0.000	0.000	0.000	0.000
58	D	371	ILE	0	0.009	0.005	30.287	-0.008	-0.008	0.000	0.000	0.000	0.000
59	D	372	TRP	0	-0.026	-0.032	27.028	0.010	0.010	0.000	0.000	0.000	0.000
60	D	373	ALA	0	0.025	0.020	30.620	-0.005	-0.005	0.000	0.000	0.000	0.000
61	D	374	VAL	0	-0.017	-0.008	30.015	0.002	0.002	0.000	0.000	0.000	0.000
62	D	375	LYS	1	1.018	1.013	30.373	-0.025	-0.025	0.000	0.000	0.000	0.000
63	D	376	LYS	1	0.864	0.895	32.954	-0.009	-0.009	0.000	0.000	0.000	0.000
64	D	377	ASP	-1	-0.887	-0.926	31.441	-0.005	-0.005	0.000	0.000	0.000	0.000
65	D	378	SER	0	0.031	0.008	29.257	-0.005	-0.005	0.000	0.000	0.000	0.000
66	D	379	SER	0	-0.055	-0.024	31.056	-0.007	-0.007	0.000	0.000	0.000	0.000
67	D	380	LYS	1	0.982	0.991	33.390	0.034	0.034	0.000	0.000	0.000	0.000
68	D	381	ARG	1	0.872	0.915	26.540	0.084	0.084	0.000	0.000	0.000	0.000
69	D	382	ILE	0	0.044	0.032	27.591	-0.007	-0.007	0.000	0.000	0.000	0.000
70	D	383	SER	0	-0.004	-0.027	30.107	-0.004	-0.004	0.000	0.000	0.000	0.000
71	D	384	ASP	-1	-0.863	-0.917	32.632	-0.072	-0.072	0.000	0.000	0.000	0.000
72	D	385	ALA	0	0.015	-0.007	28.093	-0.005	-0.005	0.000	0.000	0.000	0.000
73	D	386	TYR	0	-0.031	-0.019	29.861	-0.004	-0.004	0.000	0.000	0.000	0.000
74	D	387	LYS	1	0.796	0.884	30.928	0.042	0.042	0.000	0.000	0.000	0.000
75	D	388	LYS	1	0.760	0.870	31.744	0.075	0.075	0.000	0.000	0.000	0.000
76	D	389	ALA	0	-0.030	-0.001	26.866	-0.007	-0.007	0.000	0.000	0.000	0.000
77	D	390	SER	0	-0.021	0.002	25.124	0.014	0.014	0.000	0.000	0.000	0.000
78	D	391	VAL	0	0.002	0.008	24.820	-0.012	-0.012	0.000	0.000	0.000	0.000
79	D	392	TYR	0	-0.042	-0.030	20.689	0.012	0.012	0.000	0.000	0.000	0.000
80	D	393	PHE	0	0.022	0.015	22.239	-0.004	-0.004	0.000	0.000	0.000	0.000
81	D	394	ILE	0	0.011	-0.009	15.618	0.003	0.003	0.000	0.000	0.000	0.000
82	D	395	PHE	0	-0.009	-0.004	19.139	0.002	0.002	0.000	0.000	0.000	0.000
83	D	396	VAL	0	0.012	0.007	16.477	0.026	0.026	0.000	0.000	0.000	0.000
84	D	397	ALA	0	-0.026	-0.001	19.148	-0.020	-0.020	0.000	0.000	0.000	0.000
85	D	398	GLN	0	0.044	0.014	20.616	0.007	0.007	0.000	0.000	0.000	0.000
86	D	399	GLN	0	-0.003	0.001	22.655	0.008	0.008	0.000	0.000	0.000	0.000
87	D	400	THR	0	0.009	-0.028	19.370	-0.004	-0.004	0.000	0.000	0.000	0.000
88	D	401	TYR	0	-0.013	-0.011	16.263	0.051	0.051	0.000	0.000	0.000	0.000
89	D	402	ASN	0	-0.057	-0.018	15.772	0.063	0.063	0.000	0.000	0.000	0.000
90	D	403	ALA	0	0.041	0.023	13.879	-0.058	-0.058	0.000	0.000	0.000	0.000
91	D	404	LEU	0	-0.018	-0.019	15.945	0.016	0.016	0.000	0.000	0.000	0.000
92	D	405	GLY	0	0.070	0.014	17.652	-0.005	-0.005	0.000	0.000	0.000	0.000
93	D	406	TYR	0	-0.028	-0.021	14.821	-0.025	-0.025	0.000	0.000	0.000	0.000
94	D	407	ALA	0	0.033	0.013	19.388	0.004	0.004	0.000	0.000	0.000	0.000
95	D	408	GLN	0	0.011	0.021	22.579	-0.009	-0.009	0.000	0.000	0.000	0.000
96	D	409	VAL	0	0.028	0.022	24.698	0.012	0.012	0.000	0.000	0.000	0.000
97	D	410	VAL	0	-0.063	-0.040	27.911	-0.008	-0.008	0.000	0.000	0.000	0.000
98	D	411	SER	0	-0.040	-0.020	30.877	0.004	0.004	0.000	0.000	0.000	0.000
99	D	412	ASP	-1	-0.718	-0.813	32.809	-0.038	-0.038	0.000	0.000	0.000	0.000
100	D	413	LEU	0	-0.032	-0.024	32.447	0.004	0.004	0.000	0.000	0.000	0.000
101	D	414	ASN	0	0.034	0.036	35.929	0.000	0.000	0.000	0.000	0.000	0.000
102	D	415	SER	0	0.011	-0.008	38.965	0.002	0.002	0.000	0.000	0.000	0.000
103	D	416	THR	0	-0.049	-0.035	40.845	0.002	0.002	0.000	0.000	0.000	0.000
104	D	417	GLU	-1	-0.961	-0.962	38.938	0.003	0.003	0.000	0.000	0.000	0.000
105	D	418	LEU	0	-0.023	-0.007	36.362	-0.001	-0.001	0.000	0.000	0.000	0.000
106	D	419	PRO	0	-0.007	0.002	33.657	0.001	0.001	0.000	0.000	0.000	0.000
107	D	420	PHE	0	0.042	0.005	35.968	0.000	0.000	0.000	0.000	0.000	0.000
108	D	421	TRP	0	-0.044	-0.011	30.542	0.001	0.001	0.000	0.000	0.000	0.000
109	D	422	SER	0	-0.074	-0.032	35.624	0.001	0.001	0.000	0.000	0.000	0.000
110	D	423	ASP	-1	-0.730	-0.845	35.966	0.028	0.028	0.000	0.000	0.000	0.000
111	D	424	SER	0	0.005	0.002	38.778	-0.003	-0.003	0.000	0.000	0.000	0.000
112	D	425	SER	0	-0.047	-0.048	35.329	-0.004	-0.004	0.000	0.000	0.000	0.000
113	D	426	HIS	0	0.042	0.023	32.178	-0.005	-0.005	0.000	0.000	0.000	0.000
114	D	427	ALA	0	-0.031	-0.014	35.747	-0.001	-0.001	0.000	0.000	0.000	0.000
115	D	428	GLY	0	0.018	-0.007	35.988	-0.001	-0.001	0.000	0.000	0.000	0.000
116	D	429	GLY	0	0.003	0.022	34.215	0.002	0.002	0.000	0.000	0.000	0.000
117	D	430	VAL	0	-0.045	-0.018	29.855	-0.004	-0.004	0.000	0.000	0.000	0.000
118	D	431	ARG	1	1.011	1.000	31.923	0.021	0.021	0.000	0.000	0.000	0.000
119	D	432	ILE	0	-0.036	-0.017	25.851	-0.007	-0.007	0.000	0.000	0.000	0.000
120	D	433	LYS	1	0.944	0.967	24.861	0.064	0.064	0.000	0.000	0.000	0.000
121	D	434	TRP	0	-0.012	-0.025	21.659	-0.007	-0.007	0.000	0.000	0.000	0.000
122	D	435	ILE	0	-0.061	-0.018	19.042	-0.005	-0.005	0.000	0.000	0.000	0.000
123	D	436	LYS	1	0.911	0.965	15.909	0.015	0.015	0.000	0.000	0.000	0.000
124	D	437	THR	0	0.009	0.007	19.063	0.001	0.001	0.000	0.000	0.000	0.000
125	D	438	CYS	0	-0.049	-0.025	16.416	0.010	0.010	0.000	0.000	0.000	0.000
126	D	439	ASN	0	0.044	0.011	18.155	-0.009	-0.009	0.000	0.000	0.000	0.000
127	D	440	LEU	0	-0.048	-0.008	13.816	0.025	0.025	0.000	0.000	0.000	0.000
128	D	441	PHE	0	0.070	0.052	12.700	-0.001	-0.001	0.000	0.000	0.000	0.000
129	D	442	SER	0	-0.018	-0.016	7.962	0.258	0.258	0.000	0.000	0.000	0.000
130	D	443	ALA	0	0.061	0.025	8.169	-0.172	-0.172	0.000	0.000	0.000	0.000
131	D	444	GLU	-1	-0.668	-0.805	4.854	-1.729	-1.753	-0.001	-0.015	0.042	0.000
132	D	445	ILE	0	-0.018	-0.011	8.351	-0.277	-0.277	0.000	0.000	0.000	0.000
133	D	446	SER	0	0.050	0.023	10.962	-0.108	-0.108	0.000	0.000	0.000	0.000
134	D	447	GLU	-1	-0.975	-0.966	9.673	0.077	0.077	0.000	0.000	0.000	0.000
135	D	448	ILE	0	-0.011	-0.016	9.406	-0.081	-0.081	0.000	0.000	0.000	0.000
136	D	449	VAL	0	-0.018	-0.014	13.275	-0.027	-0.027	0.000	0.000	0.000	0.000
137	D	450	SER	0	-0.023	-0.029	15.912	-0.008	-0.008	0.000	0.000	0.000	0.000
138	D	451	HIS	0	-0.010	0.006	14.321	-0.020	-0.020	0.000	0.000	0.000	0.000
139	D	452	MET	0	-0.009	0.007	16.554	-0.021	-0.021	0.000	0.000	0.000	0.000
140	D	453	ASP	-1	-0.822	-0.882	18.830	-0.063	-0.063	0.000	0.000	0.000	0.000
141	D	454	HIS	0	-0.050	-0.026	21.637	0.003	0.003	0.000	0.000	0.000	0.000
142	D	455	GLY	0	-0.004	0.003	19.450	0.005	0.005	0.000	0.000	0.000	0.000
143	D	456	SER	0	-0.033	-0.008	20.533	0.025	0.025	0.000	0.000	0.000	0.000
144	D	457	GLU	-1	-0.909	-0.950	20.703	0.068	0.068	0.000	0.000	0.000	0.000
145	D	458	ALA	0	-0.017	-0.012	19.611	-0.015	-0.015	0.000	0.000	0.000	0.000
146	D	459	ARG	1	0.828	0.865	21.648	0.044	0.044	0.000	0.000	0.000	0.000
147	D	460	ASP	-1	-0.811	-0.924	24.351	0.016	0.016	0.000	0.000	0.000	0.000
148	D	461	GLY	0	0.008	0.009	24.897	-0.006	-0.006	0.000	0.000	0.000	0.000
149	D	462	MET	0	-0.075	-0.008	21.991	-0.005	-0.005	0.000	0.000	0.000	0.000
150	D	463	GLU	-1	-0.787	-0.852	23.130	-0.110	-0.110	0.000	0.000	0.000	0.000
151	D	464	MET	0	-0.023	0.013	17.297	-0.005	-0.005	0.000	0.000	0.000	0.000
152	D	465	MET	0	0.007	0.002	16.582	-0.012	-0.012	0.000	0.000	0.000	0.000
153	D	466	TYR	0	-0.017	-0.026	16.394	-0.010	-0.010	0.000	0.000	0.000	0.000
154	D	467	ASP	-1	-0.742	-0.856	13.108	-0.543	-0.543	0.000	0.000	0.000	0.000
155	D	468	GLU	-1	-0.778	-0.886	12.748	-0.298	-0.298	0.000	0.000	0.000	0.000
156	D	469	GLY	0	0.049	0.006	13.396	0.020	0.020	0.000	0.000	0.000	0.000
157	D	470	SER	0	-0.042	-0.014	13.448	0.009	0.009	0.000	0.000	0.000	0.000
158	D	471	ARG	1	0.812	0.880	3.071	3.372	3.859	0.007	-0.196	-0.297	0.000
159	D	472	LEU	0	0.055	0.021	9.425	0.052	0.052	0.000	0.000	0.000	0.000
160	D	473	CYS	0	-0.047	-0.019	11.578	0.111	0.111	0.000	0.000	0.000	0.000
161	D	474	THR	0	-0.046	-0.031	7.669	0.060	0.060	0.000	0.000	0.000	0.000
162	D	475	LEU	0	-0.031	-0.012	4.993	0.185	0.185	0.000	0.000	0.000	0.000
163	D	476	ILE	0	-0.007	-0.013	8.283	0.242	0.242	0.000	0.000	0.000	0.000
164	D	477	ASN	0	-0.021	-0.003	11.156	0.108	0.108	0.000	0.000	0.000	0.000
165	D	478	TYR	0	0.068	0.031	5.468	0.210	0.210	0.000	0.000	0.000	0.000
166	D	479	ALA	0	0.017	0.010	9.169	0.086	0.086	0.000	0.000	0.000	0.000
167	D	480	ILE	0	0.002	-0.003	10.864	-0.008	-0.008	0.000	0.000	0.000	0.000
168	D	481	MET	0	0.008	0.002	11.307	-0.025	-0.025	0.000	0.000	0.000	0.000
169	D	482	LYS	1	0.875	0.959	7.790	-1.657	-1.657	0.000	0.000	0.000	0.000
170	D	483	ARG	1	0.911	0.956	11.484	-0.455	-0.455	0.000	0.000	0.000	0.000
171	D	484	ILE	0	-0.040	-0.010	14.677	-0.053	-0.053	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:314:PRO)