FMO DATABASE

FMODB ID: 94LM2

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	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	171
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1810274.353152
FMO2-HF: Nuclear repulsion	1740720.152672
FMO2-HF: Total energy	-69554.200481
FMO2-MP2: Total energy	-69752.629126

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.
-0.064	1.627	-0.014	-0.781	-0.897	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 : 0.009 / q_NPA : -0.022

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	-0.017	-0.006	3.892	-1.477	-0.256	-0.014	-0.550	-0.657	0.001
4	D	317	ASN	0	0.014	0.013	6.624	0.612	0.612	0.000	0.000	0.000	0.000
5	D	318	PHE	0	0.057	0.012	8.768	0.030	0.030	0.000	0.000	0.000	0.000
6	D	319	SER	0	-0.033	-0.016	12.128	0.102	0.102	0.000	0.000	0.000	0.000
7	D	320	ARG	1	0.906	0.926	14.099	0.257	0.257	0.000	0.000	0.000	0.000
8	D	321	ALA	0	0.047	0.025	15.101	-0.004	-0.004	0.000	0.000	0.000	0.000
9	D	322	SER	0	-0.007	-0.004	16.345	-0.003	-0.003	0.000	0.000	0.000	0.000
10	D	323	GLU	-1	-0.829	-0.907	18.292	-0.224	-0.224	0.000	0.000	0.000	0.000
11	D	324	HIS	0	-0.023	0.003	12.928	0.007	0.007	0.000	0.000	0.000	0.000
12	D	325	ARG	1	0.722	0.807	18.317	0.217	0.217	0.000	0.000	0.000	0.000
13	D	326	ASN	0	-0.008	-0.012	21.367	-0.007	-0.007	0.000	0.000	0.000	0.000
14	D	327	GLU	-1	-0.853	-0.943	23.850	-0.204	-0.204	0.000	0.000	0.000	0.000
15	D	328	LYS	1	0.753	0.872	27.298	0.166	0.166	0.000	0.000	0.000	0.000
16	D	329	GLY	0	0.007	0.017	26.591	0.010	0.010	0.000	0.000	0.000	0.000
17	D	330	GLU	-1	-0.795	-0.864	25.270	-0.168	-0.168	0.000	0.000	0.000	0.000
18	D	331	ARG	1	0.837	0.907	18.049	0.235	0.235	0.000	0.000	0.000	0.000
19	D	332	ILE	0	-0.057	-0.028	18.363	0.010	0.010	0.000	0.000	0.000	0.000
20	D	333	SER	0	-0.077	-0.064	15.225	-0.028	-0.028	0.000	0.000	0.000	0.000
21	D	334	MET	0	-0.016	-0.007	11.868	-0.014	-0.014	0.000	0.000	0.000	0.000
22	D	335	ILE	0	-0.069	-0.017	10.290	-0.103	-0.103	0.000	0.000	0.000	0.000
23	D	336	ASN	0	0.007	-0.011	12.328	0.011	0.011	0.000	0.000	0.000	0.000
24	D	337	PRO	0	0.104	0.057	14.740	0.061	0.061	0.000	0.000	0.000	0.000
25	D	338	ARG	1	0.850	0.918	17.848	0.338	0.338	0.000	0.000	0.000	0.000
26	D	339	VAL	0	-0.051	-0.015	19.090	0.035	0.035	0.000	0.000	0.000	0.000
27	D	340	VAL	0	0.027	0.017	20.423	-0.019	-0.019	0.000	0.000	0.000	0.000
28	D	341	LEU	0	-0.120	-0.047	18.308	0.001	0.001	0.000	0.000	0.000	0.000
29	D	342	ASP	-1	-0.752	-0.865	22.987	-0.140	-0.140	0.000	0.000	0.000	0.000
30	D	343	GLU	-1	-0.754	-0.862	23.668	-0.188	-0.188	0.000	0.000	0.000	0.000
31	D	344	ASN	0	-0.076	-0.035	23.867	0.002	0.002	0.000	0.000	0.000	0.000
32	D	345	GLY	0	0.060	0.018	20.497	-0.012	-0.012	0.000	0.000	0.000	0.000
33	D	346	ILE	0	-0.051	-0.012	20.314	-0.026	-0.026	0.000	0.000	0.000	0.000
34	D	347	SER	0	0.026	0.022	21.752	0.005	0.005	0.000	0.000	0.000	0.000
35	D	348	HIS	0	0.023	-0.006	23.553	0.008	0.008	0.000	0.000	0.000	0.000
36	D	349	ARG	1	0.954	0.970	25.531	0.157	0.157	0.000	0.000	0.000	0.000
37	D	350	SER	0	-0.021	-0.012	21.408	0.013	0.013	0.000	0.000	0.000	0.000
38	D	351	ARG	1	0.830	0.889	22.404	0.085	0.085	0.000	0.000	0.000	0.000
39	D	352	TYR	0	0.025	0.014	17.710	0.016	0.016	0.000	0.000	0.000	0.000
40	D	353	PHE	0	0.003	-0.010	21.409	-0.002	-0.002	0.000	0.000	0.000	0.000
41	D	354	ILE	0	0.016	0.016	19.102	-0.001	-0.001	0.000	0.000	0.000	0.000
42	D	355	MET	0	-0.039	-0.003	21.679	0.002	0.002	0.000	0.000	0.000	0.000
43	D	356	LEU	0	0.014	-0.003	20.852	0.013	0.013	0.000	0.000	0.000	0.000
44	D	357	CYS	0	-0.091	-0.017	23.735	-0.001	-0.001	0.000	0.000	0.000	0.000
45	D	358	ASP	-1	-0.833	-0.920	25.040	0.079	0.079	0.000	0.000	0.000	0.000
46	D	359	ASN	0	0.046	0.013	27.893	0.005	0.005	0.000	0.000	0.000	0.000
47	D	360	GLU	-1	-0.882	-0.959	27.289	0.110	0.110	0.000	0.000	0.000	0.000
48	D	361	THR	0	-0.012	-0.013	29.051	-0.003	-0.003	0.000	0.000	0.000	0.000
49	D	362	ALA	0	0.023	0.019	29.830	-0.005	-0.005	0.000	0.000	0.000	0.000
50	D	363	ILE	0	0.027	0.006	23.747	-0.006	-0.006	0.000	0.000	0.000	0.000
51	D	364	ALA	0	-0.013	0.000	27.539	-0.004	-0.004	0.000	0.000	0.000	0.000
52	D	365	HIS	0	0.029	-0.002	29.189	-0.010	-0.010	0.000	0.000	0.000	0.000
53	D	366	ALA	0	0.034	0.050	28.325	-0.006	-0.006	0.000	0.000	0.000	0.000
54	D	367	LYS	1	0.826	0.916	21.943	-0.098	-0.098	0.000	0.000	0.000	0.000
55	D	368	LYS	1	0.860	0.947	27.899	-0.038	-0.038	0.000	0.000	0.000	0.000
56	D	369	THR	0	-0.032	-0.043	31.391	-0.005	-0.005	0.000	0.000	0.000	0.000
57	D	370	SER	0	-0.035	-0.005	29.483	-0.006	-0.006	0.000	0.000	0.000	0.000
58	D	371	ILE	0	-0.004	0.005	30.502	-0.007	-0.007	0.000	0.000	0.000	0.000
59	D	372	TRP	0	-0.005	-0.026	27.425	0.009	0.009	0.000	0.000	0.000	0.000
60	D	373	ALA	0	0.029	0.009	31.130	-0.004	-0.004	0.000	0.000	0.000	0.000
61	D	374	VAL	0	-0.011	0.011	30.490	0.002	0.002	0.000	0.000	0.000	0.000
62	D	375	LYS	1	0.959	0.991	31.169	-0.024	-0.024	0.000	0.000	0.000	0.000
63	D	376	LYS	1	0.847	0.887	33.467	-0.008	-0.008	0.000	0.000	0.000	0.000
64	D	377	ASP	-1	-0.837	-0.893	31.798	-0.005	-0.005	0.000	0.000	0.000	0.000
65	D	378	SER	0	0.018	0.007	29.609	-0.006	-0.006	0.000	0.000	0.000	0.000
66	D	379	SER	0	-0.080	-0.061	31.490	-0.008	-0.008	0.000	0.000	0.000	0.000
67	D	380	LYS	1	0.988	0.990	33.842	0.030	0.030	0.000	0.000	0.000	0.000
68	D	381	ARG	1	0.863	0.914	27.008	0.077	0.077	0.000	0.000	0.000	0.000
69	D	382	ILE	0	0.053	0.031	27.892	-0.008	-0.008	0.000	0.000	0.000	0.000
70	D	383	SER	0	-0.012	-0.033	30.533	-0.005	-0.005	0.000	0.000	0.000	0.000
71	D	384	ASP	-1	-0.841	-0.896	32.530	-0.074	-0.074	0.000	0.000	0.000	0.000
72	D	385	ALA	0	0.013	-0.002	28.398	-0.004	-0.004	0.000	0.000	0.000	0.000
73	D	386	TYR	0	0.002	-0.010	30.553	-0.004	-0.004	0.000	0.000	0.000	0.000
74	D	387	LYS	1	0.774	0.867	31.690	0.045	0.045	0.000	0.000	0.000	0.000
75	D	388	LYS	1	0.778	0.878	32.140	0.077	0.077	0.000	0.000	0.000	0.000
76	D	389	ALA	0	-0.024	0.002	27.240	-0.008	-0.008	0.000	0.000	0.000	0.000
77	D	390	SER	0	-0.025	-0.006	25.283	0.014	0.014	0.000	0.000	0.000	0.000
78	D	391	VAL	0	0.003	0.022	25.036	-0.012	-0.012	0.000	0.000	0.000	0.000
79	D	392	TYR	0	-0.032	-0.027	21.095	0.008	0.008	0.000	0.000	0.000	0.000
80	D	393	PHE	0	-0.003	0.005	22.684	0.001	0.001	0.000	0.000	0.000	0.000
81	D	394	ILE	0	0.012	-0.005	16.158	-0.004	-0.004	0.000	0.000	0.000	0.000
82	D	395	PHE	0	-0.005	-0.005	19.548	0.007	0.007	0.000	0.000	0.000	0.000
83	D	396	VAL	0	0.008	0.001	17.176	0.019	0.019	0.000	0.000	0.000	0.000
84	D	397	ALA	0	-0.005	0.001	19.725	-0.015	-0.015	0.000	0.000	0.000	0.000
85	D	398	GLN	0	0.014	-0.009	21.136	0.009	0.009	0.000	0.000	0.000	0.000
86	D	399	GLN	0	-0.011	0.003	23.476	0.005	0.005	0.000	0.000	0.000	0.000
87	D	400	THR	0	-0.012	-0.034	19.665	-0.001	-0.001	0.000	0.000	0.000	0.000
88	D	401	TYR	0	-0.027	-0.033	16.593	0.057	0.057	0.000	0.000	0.000	0.000
89	D	402	ASN	0	-0.043	-0.010	15.979	0.062	0.062	0.000	0.000	0.000	0.000
90	D	403	ALA	0	0.061	0.038	14.479	-0.053	-0.053	0.000	0.000	0.000	0.000
91	D	404	LEU	0	-0.022	-0.010	16.487	0.014	0.014	0.000	0.000	0.000	0.000
92	D	405	GLY	0	0.055	0.002	18.505	-0.006	-0.006	0.000	0.000	0.000	0.000
93	D	406	TYR	0	-0.028	-0.022	15.129	-0.016	-0.016	0.000	0.000	0.000	0.000
94	D	407	ALA	0	0.033	0.014	19.628	0.002	0.002	0.000	0.000	0.000	0.000
95	D	408	GLN	0	0.029	0.029	22.804	-0.011	-0.011	0.000	0.000	0.000	0.000
96	D	409	VAL	0	0.012	0.016	25.078	0.011	0.011	0.000	0.000	0.000	0.000
97	D	410	VAL	0	-0.045	-0.034	28.446	-0.007	-0.007	0.000	0.000	0.000	0.000
98	D	411	SER	0	-0.029	-0.021	31.586	0.005	0.005	0.000	0.000	0.000	0.000
99	D	412	ASP	-1	-0.706	-0.803	33.293	-0.043	-0.043	0.000	0.000	0.000	0.000
100	D	413	LEU	0	-0.029	-0.012	32.870	0.003	0.003	0.000	0.000	0.000	0.000
101	D	414	ASN	0	0.033	0.039	36.335	0.000	0.000	0.000	0.000	0.000	0.000
102	D	415	SER	0	0.022	0.003	39.334	0.002	0.002	0.000	0.000	0.000	0.000
103	D	416	THR	0	-0.050	-0.043	41.350	0.002	0.002	0.000	0.000	0.000	0.000
104	D	417	GLU	-1	-0.937	-0.958	39.068	-0.005	-0.005	0.000	0.000	0.000	0.000
105	D	418	LEU	0	-0.023	-0.007	36.994	-0.001	-0.001	0.000	0.000	0.000	0.000
106	D	419	PRO	0	-0.004	0.014	34.122	0.001	0.001	0.000	0.000	0.000	0.000
107	D	420	PHE	0	0.030	-0.008	36.435	0.002	0.002	0.000	0.000	0.000	0.000
108	D	421	TRP	0	-0.044	0.001	31.060	0.002	0.002	0.000	0.000	0.000	0.000
109	D	422	SER	0	-0.073	-0.038	35.834	0.002	0.002	0.000	0.000	0.000	0.000
110	D	423	ASP	-1	-0.735	-0.842	35.708	0.026	0.026	0.000	0.000	0.000	0.000
111	D	424	SER	0	0.050	0.020	38.691	-0.003	-0.003	0.000	0.000	0.000	0.000
112	D	425	SER	0	-0.078	-0.068	35.861	-0.004	-0.004	0.000	0.000	0.000	0.000
113	D	426	HIS	0	0.059	0.032	32.339	-0.004	-0.004	0.000	0.000	0.000	0.000
114	D	427	ALA	0	-0.031	-0.009	36.182	0.000	0.000	0.000	0.000	0.000	0.000
115	D	428	GLY	0	0.012	-0.007	36.579	-0.001	-0.001	0.000	0.000	0.000	0.000
116	D	429	GLY	0	0.011	0.018	35.069	0.002	0.002	0.000	0.000	0.000	0.000
117	D	430	VAL	0	-0.041	-0.023	30.568	-0.004	-0.004	0.000	0.000	0.000	0.000
118	D	431	ARG	1	0.962	0.982	32.491	0.032	0.032	0.000	0.000	0.000	0.000
119	D	432	ILE	0	-0.030	-0.014	26.268	-0.007	-0.007	0.000	0.000	0.000	0.000
120	D	433	LYS	1	0.944	0.964	24.662	0.088	0.088	0.000	0.000	0.000	0.000
121	D	434	TRP	0	-0.010	-0.015	22.136	-0.011	-0.011	0.000	0.000	0.000	0.000
122	D	435	ILE	0	-0.052	-0.011	19.153	-0.007	-0.007	0.000	0.000	0.000	0.000
123	D	436	LYS	1	0.860	0.936	16.108	0.071	0.071	0.000	0.000	0.000	0.000
124	D	437	THR	0	0.031	0.018	19.336	0.002	0.002	0.000	0.000	0.000	0.000
125	D	438	CYS	0	-0.073	-0.038	17.033	0.003	0.003	0.000	0.000	0.000	0.000
126	D	439	ASN	0	0.051	0.011	18.577	-0.005	-0.005	0.000	0.000	0.000	0.000
127	D	440	LEU	0	-0.042	-0.009	14.139	0.020	0.020	0.000	0.000	0.000	0.000
128	D	441	PHE	0	0.074	0.052	12.946	0.010	0.010	0.000	0.000	0.000	0.000
129	D	442	SER	0	-0.023	-0.022	8.326	0.219	0.219	0.000	0.000	0.000	0.000
130	D	443	ALA	0	0.047	0.028	8.738	-0.152	-0.152	0.000	0.000	0.000	0.000
131	D	444	GLU	-1	-0.630	-0.791	5.458	-1.227	-1.227	0.000	0.000	0.000	0.000
132	D	445	ILE	0	-0.025	-0.012	8.976	-0.240	-0.240	0.000	0.000	0.000	0.000
133	D	446	SER	0	0.044	0.012	11.655	-0.093	-0.093	0.000	0.000	0.000	0.000
134	D	447	GLU	-1	-0.960	-0.956	10.008	0.286	0.286	0.000	0.000	0.000	0.000
135	D	448	ILE	0	-0.010	-0.017	9.992	-0.080	-0.080	0.000	0.000	0.000	0.000
136	D	449	VAL	0	-0.025	-0.018	13.778	-0.030	-0.030	0.000	0.000	0.000	0.000
137	D	450	SER	0	-0.006	-0.023	16.173	-0.007	-0.007	0.000	0.000	0.000	0.000
138	D	451	HIS	0	-0.026	-0.001	14.212	-0.027	-0.027	0.000	0.000	0.000	0.000
139	D	452	MET	0	-0.004	0.009	17.182	-0.019	-0.019	0.000	0.000	0.000	0.000
140	D	453	ASP	-1	-0.841	-0.881	19.134	-0.042	-0.042	0.000	0.000	0.000	0.000
141	D	454	HIS	0	-0.063	-0.038	21.783	0.005	0.005	0.000	0.000	0.000	0.000
142	D	455	GLY	0	0.001	0.005	19.764	0.000	0.000	0.000	0.000	0.000	0.000
143	D	456	SER	0	-0.041	-0.010	20.836	0.025	0.025	0.000	0.000	0.000	0.000
144	D	457	GLU	-1	-0.860	-0.912	20.701	0.088	0.088	0.000	0.000	0.000	0.000
145	D	458	ALA	0	-0.023	-0.020	19.985	-0.018	-0.018	0.000	0.000	0.000	0.000
146	D	459	ARG	1	0.838	0.868	22.015	0.025	0.025	0.000	0.000	0.000	0.000
147	D	460	ASP	-1	-0.796	-0.921	24.890	0.013	0.013	0.000	0.000	0.000	0.000
148	D	461	GLY	0	-0.005	0.001	25.885	-0.006	-0.006	0.000	0.000	0.000	0.000
149	D	462	MET	0	-0.056	0.010	22.629	-0.004	-0.004	0.000	0.000	0.000	0.000
150	D	463	GLU	-1	-0.794	-0.853	23.564	-0.107	-0.107	0.000	0.000	0.000	0.000
151	D	464	MET	0	-0.015	0.016	17.857	0.000	0.000	0.000	0.000	0.000	0.000
152	D	465	MET	0	0.009	0.015	16.821	-0.018	-0.018	0.000	0.000	0.000	0.000
153	D	466	TYR	0	-0.032	-0.041	16.460	-0.010	-0.010	0.000	0.000	0.000	0.000
154	D	467	ASP	-1	-0.720	-0.854	13.229	-0.535	-0.535	0.000	0.000	0.000	0.000
155	D	468	GLU	-1	-0.775	-0.888	13.049	-0.259	-0.259	0.000	0.000	0.000	0.000
156	D	469	GLY	0	0.067	0.015	13.597	0.005	0.005	0.000	0.000	0.000	0.000
157	D	470	SER	0	-0.032	0.001	14.033	0.003	0.003	0.000	0.000	0.000	0.000
158	D	471	ARG	1	0.794	0.877	3.401	3.024	3.494	0.000	-0.231	-0.240	0.000
159	D	472	LEU	0	0.038	0.014	9.812	0.023	0.023	0.000	0.000	0.000	0.000
160	D	473	CYS	0	-0.048	-0.030	11.997	0.086	0.086	0.000	0.000	0.000	0.000
161	D	474	THR	0	-0.053	-0.036	7.867	0.035	0.035	0.000	0.000	0.000	0.000
162	D	475	LEU	0	-0.016	-0.008	5.571	0.103	0.103	0.000	0.000	0.000	0.000
163	D	476	ILE	0	0.014	0.005	8.721	0.205	0.205	0.000	0.000	0.000	0.000
164	D	477	ASN	0	-0.002	0.012	11.476	0.113	0.113	0.000	0.000	0.000	0.000
165	D	478	TYR	0	0.044	0.029	5.067	0.205	0.205	0.000	0.000	0.000	0.000
166	D	479	ALA	0	0.006	0.003	9.322	0.117	0.117	0.000	0.000	0.000	0.000
167	D	480	ILE	0	0.007	-0.004	11.059	0.017	0.017	0.000	0.000	0.000	0.000
168	D	481	MET	0	0.000	-0.001	11.832	0.009	0.009	0.000	0.000	0.000	0.000
169	D	482	LYS	1	0.896	0.960	7.402	-1.556	-1.556	0.000	0.000	0.000	0.000
170	D	483	ARG	1	0.903	0.960	11.729	-0.333	-0.333	0.000	0.000	0.000	0.000
171	D	484	ILE	0	-0.042	-0.016	14.929	-0.029	-0.029	0.000	0.000	0.000	0.000

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