FMO DATABASE

FMODB ID: 39K7L

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	OptH
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	-1805741.900878
FMO2-HF: Nuclear repulsion	1736188.331113
FMO2-HF: Total energy	-69553.569765
FMO2-MP2: Total energy	-69751.985487

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.
-0.241	1.37	-0.006	-0.635	-0.97	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 : -0.020 / q_NPA : -0.040

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	-0.020	-0.007	3.814	-1.160	0.040	-0.016	-0.470	-0.715	0.001
4	D	317	ASN	0	0.001	0.021	6.135	0.684	0.684	0.000	0.000	0.000	0.000
5	D	318	PHE	0	0.086	0.018	8.709	0.044	0.044	0.000	0.000	0.000	0.000
6	D	319	SER	0	-0.052	-0.039	12.068	0.133	0.133	0.000	0.000	0.000	0.000
7	D	320	ARG	1	0.987	0.978	14.148	0.317	0.317	0.000	0.000	0.000	0.000
8	D	321	ALA	0	0.086	0.045	15.303	-0.003	-0.003	0.000	0.000	0.000	0.000
9	D	322	SER	0	-0.042	-0.036	16.370	-0.004	-0.004	0.000	0.000	0.000	0.000
10	D	323	GLU	-1	-0.946	-0.966	18.486	-0.249	-0.249	0.000	0.000	0.000	0.000
11	D	324	HIS	0	-0.020	0.012	12.880	0.015	0.015	0.000	0.000	0.000	0.000
12	D	325	ARG	1	0.759	0.832	18.262	0.244	0.244	0.000	0.000	0.000	0.000
13	D	326	ASN	0	-0.032	-0.029	21.561	-0.003	-0.003	0.000	0.000	0.000	0.000
14	D	327	GLU	-1	-0.851	-0.936	23.642	-0.208	-0.208	0.000	0.000	0.000	0.000
15	D	328	LYS	1	0.747	0.871	27.240	0.175	0.175	0.000	0.000	0.000	0.000
16	D	329	GLY	0	0.068	0.042	26.372	0.010	0.010	0.000	0.000	0.000	0.000
17	D	330	GLU	-1	-0.811	-0.854	25.521	-0.188	-0.188	0.000	0.000	0.000	0.000
18	D	331	ARG	1	0.968	0.986	17.748	0.306	0.306	0.000	0.000	0.000	0.000
19	D	332	ILE	0	-0.032	-0.011	18.065	0.014	0.014	0.000	0.000	0.000	0.000
20	D	333	SER	0	-0.100	-0.070	14.974	-0.040	-0.040	0.000	0.000	0.000	0.000
21	D	334	MET	0	-0.022	-0.011	11.331	0.010	0.010	0.000	0.000	0.000	0.000
22	D	335	ILE	0	-0.083	-0.024	10.111	-0.125	-0.125	0.000	0.000	0.000	0.000
23	D	336	ASN	0	0.024	-0.005	12.156	0.023	0.023	0.000	0.000	0.000	0.000
24	D	337	PRO	0	0.058	0.025	15.168	0.050	0.050	0.000	0.000	0.000	0.000
25	D	338	ARG	1	0.911	0.949	17.775	0.350	0.350	0.000	0.000	0.000	0.000
26	D	339	VAL	0	-0.054	-0.013	18.797	0.039	0.039	0.000	0.000	0.000	0.000
27	D	340	VAL	0	0.025	0.016	20.294	-0.023	-0.023	0.000	0.000	0.000	0.000
28	D	341	LEU	0	-0.115	-0.051	18.121	0.001	0.001	0.000	0.000	0.000	0.000
29	D	342	ASP	-1	-0.795	-0.892	22.792	-0.181	-0.181	0.000	0.000	0.000	0.000
30	D	343	GLU	-1	-0.828	-0.931	23.646	-0.216	-0.216	0.000	0.000	0.000	0.000
31	D	344	ASN	0	-0.068	-0.026	23.904	0.001	0.001	0.000	0.000	0.000	0.000
32	D	345	GLY	0	-0.001	-0.001	20.160	-0.013	-0.013	0.000	0.000	0.000	0.000
33	D	346	ILE	0	-0.026	-0.008	20.045	-0.029	-0.029	0.000	0.000	0.000	0.000
34	D	347	SER	0	0.038	0.023	21.538	0.013	0.013	0.000	0.000	0.000	0.000
35	D	348	HIS	0	0.021	-0.001	23.266	0.008	0.008	0.000	0.000	0.000	0.000
36	D	349	ARG	1	0.967	0.975	24.970	0.178	0.178	0.000	0.000	0.000	0.000
37	D	350	SER	0	-0.030	-0.015	21.342	0.007	0.007	0.000	0.000	0.000	0.000
38	D	351	ARG	1	0.835	0.898	22.015	0.118	0.118	0.000	0.000	0.000	0.000
39	D	352	TYR	0	0.039	0.011	17.880	0.002	0.002	0.000	0.000	0.000	0.000
40	D	353	PHE	0	0.016	0.008	20.988	-0.005	-0.005	0.000	0.000	0.000	0.000
41	D	354	ILE	0	0.019	0.018	18.288	0.000	0.000	0.000	0.000	0.000	0.000
42	D	355	MET	0	-0.034	0.003	21.100	0.008	0.008	0.000	0.000	0.000	0.000
43	D	356	LEU	0	0.015	0.000	20.358	0.013	0.013	0.000	0.000	0.000	0.000
44	D	357	CYS	0	-0.094	-0.030	23.045	-0.003	-0.003	0.000	0.000	0.000	0.000
45	D	358	ASP	-1	-0.845	-0.921	24.649	0.060	0.060	0.000	0.000	0.000	0.000
46	D	359	ASN	0	0.065	0.016	27.380	0.007	0.007	0.000	0.000	0.000	0.000
47	D	360	GLU	-1	-0.896	-0.969	27.118	0.099	0.099	0.000	0.000	0.000	0.000
48	D	361	THR	0	0.000	-0.002	28.629	-0.003	-0.003	0.000	0.000	0.000	0.000
49	D	362	ALA	0	0.024	0.018	29.399	-0.004	-0.004	0.000	0.000	0.000	0.000
50	D	363	ILE	0	0.008	0.002	23.528	-0.006	-0.006	0.000	0.000	0.000	0.000
51	D	364	ALA	0	-0.007	0.007	27.222	-0.003	-0.003	0.000	0.000	0.000	0.000
52	D	365	HIS	0	0.005	-0.016	29.002	-0.007	-0.007	0.000	0.000	0.000	0.000
53	D	366	ALA	0	0.021	0.035	27.540	-0.006	-0.006	0.000	0.000	0.000	0.000
54	D	367	LYS	1	0.855	0.932	21.289	-0.093	-0.093	0.000	0.000	0.000	0.000
55	D	368	LYS	1	0.908	0.982	27.438	-0.033	-0.033	0.000	0.000	0.000	0.000
56	D	369	THR	0	-0.056	-0.050	30.919	-0.005	-0.005	0.000	0.000	0.000	0.000
57	D	370	SER	0	-0.030	-0.002	29.193	-0.006	-0.006	0.000	0.000	0.000	0.000
58	D	371	ILE	0	0.008	0.005	30.229	-0.008	-0.008	0.000	0.000	0.000	0.000
59	D	372	TRP	0	-0.029	-0.035	26.797	0.009	0.009	0.000	0.000	0.000	0.000
60	D	373	ALA	0	0.028	0.017	30.537	-0.004	-0.004	0.000	0.000	0.000	0.000
61	D	374	VAL	0	-0.012	-0.002	29.865	0.001	0.001	0.000	0.000	0.000	0.000
62	D	375	LYS	1	1.005	1.000	30.455	-0.002	-0.002	0.000	0.000	0.000	0.000
63	D	376	LYS	1	0.894	0.923	32.847	0.005	0.005	0.000	0.000	0.000	0.000
64	D	377	ASP	-1	-0.905	-0.943	31.738	-0.027	-0.027	0.000	0.000	0.000	0.000
65	D	378	SER	0	0.023	0.018	29.126	-0.006	-0.006	0.000	0.000	0.000	0.000
66	D	379	SER	0	-0.040	-0.019	30.961	-0.007	-0.007	0.000	0.000	0.000	0.000
67	D	380	LYS	1	0.988	0.997	33.297	0.051	0.051	0.000	0.000	0.000	0.000
68	D	381	ARG	1	0.874	0.928	26.482	0.113	0.113	0.000	0.000	0.000	0.000
69	D	382	ILE	0	0.040	0.028	27.546	-0.008	-0.008	0.000	0.000	0.000	0.000
70	D	383	SER	0	-0.039	-0.039	30.027	-0.004	-0.004	0.000	0.000	0.000	0.000
71	D	384	ASP	-1	-0.972	-0.992	33.081	-0.087	-0.087	0.000	0.000	0.000	0.000
72	D	385	ALA	0	-0.002	-0.011	28.033	-0.005	-0.005	0.000	0.000	0.000	0.000
73	D	386	TYR	0	-0.025	-0.021	29.726	-0.006	-0.006	0.000	0.000	0.000	0.000
74	D	387	LYS	1	0.890	0.962	30.873	0.059	0.059	0.000	0.000	0.000	0.000
75	D	388	LYS	1	0.892	0.958	31.342	0.104	0.104	0.000	0.000	0.000	0.000
76	D	389	ALA	0	-0.028	-0.004	26.802	-0.007	-0.007	0.000	0.000	0.000	0.000
77	D	390	SER	0	-0.045	-0.009	25.042	0.011	0.011	0.000	0.000	0.000	0.000
78	D	391	VAL	0	0.012	0.014	24.775	-0.015	-0.015	0.000	0.000	0.000	0.000
79	D	392	TYR	0	-0.033	-0.022	20.597	0.006	0.006	0.000	0.000	0.000	0.000
80	D	393	PHE	0	0.012	0.013	22.169	-0.004	-0.004	0.000	0.000	0.000	0.000
81	D	394	ILE	0	0.010	-0.010	15.503	0.001	0.001	0.000	0.000	0.000	0.000
82	D	395	PHE	0	-0.014	-0.006	19.053	0.005	0.005	0.000	0.000	0.000	0.000
83	D	396	VAL	0	0.012	0.008	16.423	0.020	0.020	0.000	0.000	0.000	0.000
84	D	397	ALA	0	-0.030	-0.003	19.034	-0.015	-0.015	0.000	0.000	0.000	0.000
85	D	398	GLN	0	0.066	0.022	20.487	0.006	0.006	0.000	0.000	0.000	0.000
86	D	399	GLN	0	-0.005	0.001	22.517	0.010	0.010	0.000	0.000	0.000	0.000
87	D	400	THR	0	0.022	-0.003	19.360	0.003	0.003	0.000	0.000	0.000	0.000
88	D	401	TYR	0	0.033	0.008	15.964	0.043	0.043	0.000	0.000	0.000	0.000
89	D	402	ASN	0	-0.058	-0.032	15.644	0.059	0.059	0.000	0.000	0.000	0.000
90	D	403	ALA	0	0.043	0.025	13.789	-0.056	-0.056	0.000	0.000	0.000	0.000
91	D	404	LEU	0	-0.015	-0.024	15.842	0.021	0.021	0.000	0.000	0.000	0.000
92	D	405	GLY	0	0.050	0.001	17.586	0.000	0.000	0.000	0.000	0.000	0.000
93	D	406	TYR	0	-0.032	-0.021	15.008	-0.022	-0.022	0.000	0.000	0.000	0.000
94	D	407	ALA	0	0.034	0.012	19.326	0.006	0.006	0.000	0.000	0.000	0.000
95	D	408	GLN	0	-0.016	0.007	22.528	-0.015	-0.015	0.000	0.000	0.000	0.000
96	D	409	VAL	0	0.015	0.015	24.655	0.014	0.014	0.000	0.000	0.000	0.000
97	D	410	VAL	0	-0.065	-0.035	27.858	-0.007	-0.007	0.000	0.000	0.000	0.000
98	D	411	SER	0	-0.036	-0.021	30.835	0.006	0.006	0.000	0.000	0.000	0.000
99	D	412	ASP	-1	-0.771	-0.861	32.750	-0.056	-0.056	0.000	0.000	0.000	0.000
100	D	413	LEU	0	-0.032	-0.033	32.397	0.004	0.004	0.000	0.000	0.000	0.000
101	D	414	ASN	0	0.019	0.034	35.854	0.001	0.001	0.000	0.000	0.000	0.000
102	D	415	SER	0	-0.001	-0.014	38.890	0.002	0.002	0.000	0.000	0.000	0.000
103	D	416	THR	0	-0.043	-0.038	40.760	0.003	0.003	0.000	0.000	0.000	0.000
104	D	417	GLU	-1	-0.939	-0.948	38.726	-0.011	-0.011	0.000	0.000	0.000	0.000
105	D	418	LEU	0	-0.028	-0.017	36.256	-0.002	-0.002	0.000	0.000	0.000	0.000
106	D	419	PRO	0	-0.009	0.002	33.590	0.002	0.002	0.000	0.000	0.000	0.000
107	D	420	PHE	0	0.035	0.002	35.857	0.001	0.001	0.000	0.000	0.000	0.000
108	D	421	TRP	0	-0.041	-0.009	30.604	0.001	0.001	0.000	0.000	0.000	0.000
109	D	422	SER	0	-0.074	-0.035	35.513	0.001	0.001	0.000	0.000	0.000	0.000
110	D	423	ASP	-1	-0.722	-0.813	36.212	0.012	0.012	0.000	0.000	0.000	0.000
111	D	424	SER	0	-0.008	-0.008	38.667	-0.003	-0.003	0.000	0.000	0.000	0.000
112	D	425	SER	0	-0.068	-0.092	35.326	-0.004	-0.004	0.000	0.000	0.000	0.000
113	D	426	HIS	0	0.039	0.026	32.082	-0.005	-0.005	0.000	0.000	0.000	0.000
114	D	427	ALA	0	-0.019	-0.016	35.646	0.001	0.001	0.000	0.000	0.000	0.000
115	D	428	GLY	0	0.022	-0.003	35.893	0.000	0.000	0.000	0.000	0.000	0.000
116	D	429	GLY	0	0.004	0.021	34.131	0.001	0.001	0.000	0.000	0.000	0.000
117	D	430	VAL	0	-0.048	-0.017	29.852	-0.004	-0.004	0.000	0.000	0.000	0.000
118	D	431	ARG	1	1.009	0.995	31.853	0.038	0.038	0.000	0.000	0.000	0.000
119	D	432	ILE	0	-0.031	-0.013	25.836	-0.008	-0.008	0.000	0.000	0.000	0.000
120	D	433	LYS	1	0.996	0.993	25.140	0.089	0.089	0.000	0.000	0.000	0.000
121	D	434	TRP	0	-0.026	-0.029	21.615	-0.012	-0.012	0.000	0.000	0.000	0.000
122	D	435	ILE	0	-0.065	-0.019	18.960	-0.003	-0.003	0.000	0.000	0.000	0.000
123	D	436	LYS	1	0.915	0.963	15.995	0.056	0.056	0.000	0.000	0.000	0.000
124	D	437	THR	0	0.011	0.011	19.029	0.002	0.002	0.000	0.000	0.000	0.000
125	D	438	CYS	0	-0.042	-0.024	16.232	0.009	0.009	0.000	0.000	0.000	0.000
126	D	439	ASN	0	0.040	0.007	18.067	-0.011	-0.011	0.000	0.000	0.000	0.000
127	D	440	LEU	0	-0.057	-0.015	13.859	0.031	0.031	0.000	0.000	0.000	0.000
128	D	441	PHE	0	0.067	0.054	12.662	-0.013	-0.013	0.000	0.000	0.000	0.000
129	D	442	SER	0	-0.020	-0.014	7.921	0.226	0.226	0.000	0.000	0.000	0.000
130	D	443	ALA	0	0.059	0.021	8.249	-0.169	-0.169	0.000	0.000	0.000	0.000
131	D	444	GLU	-1	-0.682	-0.826	4.671	-2.480	-2.499	-0.001	-0.018	0.038	0.000
132	D	445	ILE	0	-0.021	-0.013	8.207	-0.267	-0.267	0.000	0.000	0.000	0.000
133	D	446	SER	0	0.016	0.010	10.830	-0.111	-0.111	0.000	0.000	0.000	0.000
134	D	447	GLU	-1	-0.935	-0.958	9.984	-0.012	-0.012	0.000	0.000	0.000	0.000
135	D	448	ILE	0	0.002	-0.013	9.299	-0.074	-0.074	0.000	0.000	0.000	0.000
136	D	449	VAL	0	-0.026	-0.020	13.144	-0.015	-0.015	0.000	0.000	0.000	0.000
137	D	450	SER	0	-0.018	-0.020	15.813	-0.002	-0.002	0.000	0.000	0.000	0.000
138	D	451	HIS	0	-0.016	0.006	15.062	-0.020	-0.020	0.000	0.000	0.000	0.000
139	D	452	MET	0	-0.008	0.004	16.551	-0.018	-0.018	0.000	0.000	0.000	0.000
140	D	453	ASP	-1	-0.869	-0.928	18.708	-0.090	-0.090	0.000	0.000	0.000	0.000
141	D	454	HIS	0	-0.038	-0.023	21.645	0.004	0.004	0.000	0.000	0.000	0.000
142	D	455	GLY	0	-0.004	0.003	19.489	0.009	0.009	0.000	0.000	0.000	0.000
143	D	456	SER	0	-0.038	-0.013	20.572	0.028	0.028	0.000	0.000	0.000	0.000
144	D	457	GLU	-1	-0.959	-0.970	20.680	0.026	0.026	0.000	0.000	0.000	0.000
145	D	458	ALA	0	-0.016	-0.016	19.503	-0.013	-0.013	0.000	0.000	0.000	0.000
146	D	459	ARG	1	0.868	0.916	21.518	0.075	0.075	0.000	0.000	0.000	0.000
147	D	460	ASP	-1	-0.821	-0.929	24.231	-0.017	-0.017	0.000	0.000	0.000	0.000
148	D	461	GLY	0	0.004	0.005	24.788	-0.004	-0.004	0.000	0.000	0.000	0.000
149	D	462	MET	0	-0.082	-0.009	22.312	-0.005	-0.005	0.000	0.000	0.000	0.000
150	D	463	GLU	-1	-0.779	-0.868	23.057	-0.147	-0.147	0.000	0.000	0.000	0.000
151	D	464	MET	0	-0.025	0.013	17.116	-0.009	-0.009	0.000	0.000	0.000	0.000
152	D	465	MET	0	-0.008	-0.007	16.349	-0.004	-0.004	0.000	0.000	0.000	0.000
153	D	466	TYR	0	-0.012	-0.019	16.261	-0.021	-0.021	0.000	0.000	0.000	0.000
154	D	467	ASP	-1	-0.718	-0.841	12.984	-0.636	-0.636	0.000	0.000	0.000	0.000
155	D	468	GLU	-1	-0.799	-0.896	12.689	-0.396	-0.396	0.000	0.000	0.000	0.000
156	D	469	GLY	0	0.046	0.004	13.316	0.009	0.009	0.000	0.000	0.000	0.000
157	D	470	SER	0	-0.042	-0.019	13.329	-0.005	-0.005	0.000	0.000	0.000	0.000
158	D	471	ARG	1	0.846	0.913	3.016	4.010	4.440	0.011	-0.147	-0.293	0.000
159	D	472	LEU	0	0.057	0.020	9.363	0.022	0.022	0.000	0.000	0.000	0.000
160	D	473	CYS	0	-0.042	-0.015	11.509	0.113	0.113	0.000	0.000	0.000	0.000
161	D	474	THR	0	-0.029	-0.009	7.368	0.069	0.069	0.000	0.000	0.000	0.000
162	D	475	LEU	0	-0.036	-0.017	4.931	0.170	0.170	0.000	0.000	0.000	0.000
163	D	476	ILE	0	-0.004	-0.011	8.224	0.262	0.262	0.000	0.000	0.000	0.000
164	D	477	ASN	0	-0.019	-0.004	11.064	0.132	0.132	0.000	0.000	0.000	0.000
165	D	478	TYR	0	0.054	0.023	5.230	0.215	0.215	0.000	0.000	0.000	0.000
166	D	479	ALA	0	0.014	0.005	8.920	0.113	0.113	0.000	0.000	0.000	0.000
167	D	480	ILE	0	-0.014	-0.014	10.739	0.012	0.012	0.000	0.000	0.000	0.000
168	D	481	MET	0	-0.017	-0.011	11.034	-0.021	-0.021	0.000	0.000	0.000	0.000
169	D	482	LYS	1	0.902	0.969	8.316	-1.420	-1.420	0.000	0.000	0.000	0.000
170	D	483	ARG	1	0.901	0.948	11.326	-0.429	-0.429	0.000	0.000	0.000	0.000
171	D	484	ILE	0	-0.006	0.020	14.763	-0.034	-0.034	0.000	0.000	0.000	0.000

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