FMO DATABASE

FMODB ID: 7229K

Calculation Name: 5H45-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5H45

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SKV2

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	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	152
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1325954.890136
FMO2-HF: Nuclear repulsion	1271894.435016
FMO2-HF: Total energy	-54060.45512
FMO2-MP2: Total energy	-54223.704835

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:272:GLY)

Summations of interaction energy for fragment #1(A:272:GLY)

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.
1.211	2.529	0.013	-0.475	-0.854	0.002

Interaction energy analysis for fragmet #1(A:272:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : -0.003

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	274	PRO	0	-0.033	-0.021	3.836	-0.125	0.782	-0.003	-0.394	-0.510	0.002
4	A	275	GLY	0	0.029	0.014	6.196	0.404	0.404	0.000	0.000	0.000	0.000
5	A	276	SER	0	-0.059	-0.013	5.589	0.165	0.165	0.000	0.000	0.000	0.000
6	A	277	ALA	0	0.026	0.008	6.709	-0.129	-0.129	0.000	0.000	0.000	0.000
7	A	278	VAL	0	0.028	0.032	8.532	0.056	0.056	0.000	0.000	0.000	0.000
8	A	279	ALA	0	0.008	0.004	10.982	-0.077	-0.077	0.000	0.000	0.000	0.000
9	A	280	LEU	0	-0.023	0.003	14.715	0.032	0.032	0.000	0.000	0.000	0.000
10	A	281	ALA	0	0.019	0.008	17.505	-0.029	-0.029	0.000	0.000	0.000	0.000
11	A	282	LEU	0	-0.037	-0.017	19.873	0.000	0.000	0.000	0.000	0.000	0.000
12	A	283	ALA	0	0.018	0.007	22.419	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	284	GLY	0	0.015	0.003	24.296	0.001	0.001	0.000	0.000	0.000	0.000
14	A	285	GLU	-1	-0.901	-0.959	27.739	0.070	0.070	0.000	0.000	0.000	0.000
15	A	286	ARG	1	0.915	0.974	23.605	-0.157	-0.157	0.000	0.000	0.000	0.000
16	A	287	ALA	0	-0.006	0.006	22.124	0.003	0.003	0.000	0.000	0.000	0.000
17	A	288	LEU	0	-0.022	-0.017	18.883	0.005	0.005	0.000	0.000	0.000	0.000
18	A	289	ALA	0	0.049	0.035	14.151	-0.016	-0.016	0.000	0.000	0.000	0.000
19	A	290	LEU	0	-0.041	-0.023	14.544	0.029	0.029	0.000	0.000	0.000	0.000
20	A	291	GLU	-1	-0.806	-0.909	7.841	1.217	1.217	0.000	0.000	0.000	0.000
21	A	292	VAL	0	-0.022	-0.018	11.252	-0.036	-0.036	0.000	0.000	0.000	0.000
22	A	293	GLN	0	-0.024	-0.006	9.296	-0.135	-0.135	0.000	0.000	0.000	0.000
23	A	294	ALA	0	-0.011	-0.016	10.683	-0.037	-0.037	0.000	0.000	0.000	0.000
24	A	295	LEU	0	-0.002	0.013	11.254	-0.031	-0.031	0.000	0.000	0.000	0.000
25	A	296	ALA	0	0.027	-0.003	13.657	0.020	0.020	0.000	0.000	0.000	0.000
26	A	297	ALA	0	0.009	0.009	15.677	-0.035	-0.035	0.000	0.000	0.000	0.000
27	A	298	LYS	1	0.961	0.981	18.407	0.160	0.160	0.000	0.000	0.000	0.000
28	A	299	THR	0	-0.017	0.016	22.037	0.010	0.010	0.000	0.000	0.000	0.000
29	A	300	PRO	0	-0.046	-0.024	24.441	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	301	PHE	0	-0.030	-0.016	26.942	0.004	0.004	0.000	0.000	0.000	0.000
31	A	302	PRO	0	0.005	-0.001	29.396	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	303	ALA	0	0.015	0.010	29.631	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	304	PRO	0	-0.022	0.009	24.238	0.004	0.004	0.000	0.000	0.000	0.000
34	A	305	ARG	1	0.920	0.951	22.731	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	306	ARG	1	0.916	0.965	22.157	0.016	0.016	0.000	0.000	0.000	0.000
36	A	307	VAL	0	-0.031	-0.008	20.055	0.007	0.007	0.000	0.000	0.000	0.000
37	A	308	VAL	0	0.036	0.019	19.869	0.004	0.004	0.000	0.000	0.000	0.000
38	A	309	GLN	0	-0.027	-0.019	18.373	-0.020	-0.020	0.000	0.000	0.000	0.000
39	A	310	GLY	0	0.007	0.000	19.109	0.016	0.016	0.000	0.000	0.000	0.000
40	A	311	LEU	0	0.021	0.008	17.044	0.002	0.002	0.000	0.000	0.000	0.000
41	A	312	ASP	-1	-0.827	-0.917	21.570	0.046	0.046	0.000	0.000	0.000	0.000
42	A	313	GLY	0	0.032	0.006	23.759	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	314	ARG	1	1.000	0.986	24.968	-0.037	-0.037	0.000	0.000	0.000	0.000
44	A	315	ARG	1	0.787	0.876	23.743	-0.043	-0.043	0.000	0.000	0.000	0.000
45	A	316	VAL	0	-0.014	-0.006	19.554	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	317	ASP	-1	-0.853	-0.934	22.053	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	318	VAL	0	-0.081	-0.031	24.762	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	319	VAL	0	0.000	0.002	19.033	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	320	LEU	0	0.019	0.005	18.877	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	321	ALA	0	0.031	0.025	21.888	-0.013	-0.013	0.000	0.000	0.000	0.000
51	A	322	VAL	0	-0.040	-0.009	22.901	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	323	LEU	0	-0.028	-0.016	17.372	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	324	GLU	-1	-0.918	-0.955	21.410	-0.068	-0.068	0.000	0.000	0.000	0.000
54	A	325	ARG	1	0.860	0.919	23.866	0.043	0.043	0.000	0.000	0.000	0.000
55	A	326	ARG	1	0.840	0.906	24.807	0.041	0.041	0.000	0.000	0.000	0.000
56	A	327	LEU	0	-0.021	-0.015	19.348	0.000	0.000	0.000	0.000	0.000	0.000
57	A	328	GLY	0	-0.006	0.028	22.481	-0.012	-0.012	0.000	0.000	0.000	0.000
58	A	329	LEU	0	0.008	0.010	16.790	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	330	PRO	0	0.007	0.004	19.979	0.019	0.019	0.000	0.000	0.000	0.000
60	A	331	LEU	0	0.021	-0.010	18.597	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	332	ALA	0	0.005	0.012	22.263	0.009	0.009	0.000	0.000	0.000	0.000
62	A	333	ASN	0	-0.005	-0.001	24.275	0.004	0.004	0.000	0.000	0.000	0.000
63	A	334	LEU	0	-0.028	-0.015	18.311	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	335	ASP	-1	-0.790	-0.899	20.659	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	336	VAL	0	-0.029	-0.026	17.228	-0.018	-0.018	0.000	0.000	0.000	0.000
66	A	337	TYR	0	-0.029	-0.021	16.420	0.022	0.022	0.000	0.000	0.000	0.000
67	A	338	VAL	0	0.007	0.001	15.391	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	339	ASN	0	-0.020	-0.029	13.740	-0.046	-0.046	0.000	0.000	0.000	0.000
69	A	340	LEU	0	-0.036	0.000	14.146	0.029	0.029	0.000	0.000	0.000	0.000
70	A	341	ALA	0	0.016	0.016	12.720	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	342	GLY	0	0.041	0.006	14.738	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	343	GLY	0	-0.033	-0.007	17.206	-0.024	-0.024	0.000	0.000	0.000	0.000
73	A	344	LEU	0	-0.035	-0.018	20.111	-0.029	-0.029	0.000	0.000	0.000	0.000
74	A	345	LYS	1	0.964	0.978	21.123	-0.136	-0.136	0.000	0.000	0.000	0.000
75	A	346	VAL	0	-0.013	0.003	20.802	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	347	GLN	0	-0.020	-0.006	22.677	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	348	ASP	-1	-0.704	-0.870	22.155	0.089	0.089	0.000	0.000	0.000	0.000
78	A	349	PRO	0	0.005	0.006	22.517	0.003	0.003	0.000	0.000	0.000	0.000
79	A	350	GLY	0	-0.022	0.002	21.867	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	351	LEU	0	0.025	-0.004	17.166	0.003	0.003	0.000	0.000	0.000	0.000
81	A	352	ASP	-1	-0.725	-0.830	17.570	0.036	0.036	0.000	0.000	0.000	0.000
82	A	353	LEU	0	-0.032	0.001	15.848	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	354	ALA	0	0.037	0.005	13.011	-0.024	-0.024	0.000	0.000	0.000	0.000
84	A	355	VAL	0	0.024	0.013	13.229	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	356	ALA	0	0.003	-0.009	14.915	-0.024	-0.024	0.000	0.000	0.000	0.000
86	A	357	LEU	0	0.001	-0.015	11.879	-0.034	-0.034	0.000	0.000	0.000	0.000
87	A	358	ALA	0	0.010	0.021	10.153	-0.078	-0.078	0.000	0.000	0.000	0.000
88	A	359	VAL	0	0.043	-0.005	11.178	-0.070	-0.070	0.000	0.000	0.000	0.000
89	A	360	TYR	0	0.003	0.004	13.493	-0.028	-0.028	0.000	0.000	0.000	0.000
90	A	361	SER	0	-0.038	-0.064	8.112	-0.074	-0.074	0.000	0.000	0.000	0.000
91	A	362	ALA	0	0.032	0.001	10.287	-0.108	-0.108	0.000	0.000	0.000	0.000
92	A	363	VAL	0	-0.072	-0.023	11.142	-0.021	-0.021	0.000	0.000	0.000	0.000
93	A	364	VAL	0	-0.071	-0.026	11.996	0.007	0.007	0.000	0.000	0.000	0.000
94	A	365	GLY	0	-0.010	0.003	10.306	-0.025	-0.025	0.000	0.000	0.000	0.000
95	A	366	ARG	1	0.918	0.960	8.232	0.326	0.326	0.000	0.000	0.000	0.000
96	A	367	PRO	0	0.016	0.049	3.609	0.163	0.371	0.018	-0.064	-0.161	0.000
97	A	368	LEU	0	0.000	0.007	5.166	0.288	0.288	0.000	0.000	0.000	0.000
98	A	369	PRO	0	-0.023	-0.017	4.764	-0.091	0.088	-0.001	-0.008	-0.170	0.000
99	A	370	ALA	0	0.030	0.006	4.507	0.103	0.127	-0.001	-0.009	-0.013	0.000
100	A	371	ASP	-1	-0.822	-0.909	6.018	0.039	0.039	0.000	0.000	0.000	0.000
101	A	372	LEU	0	-0.024	-0.003	8.970	-0.046	-0.046	0.000	0.000	0.000	0.000
102	A	373	ALA	0	0.002	0.009	10.287	0.061	0.061	0.000	0.000	0.000	0.000
103	A	374	LEU	0	-0.020	-0.015	11.643	-0.050	-0.050	0.000	0.000	0.000	0.000
104	A	375	VAL	0	-0.021	-0.017	15.120	0.022	0.022	0.000	0.000	0.000	0.000
105	A	376	GLY	0	-0.004	-0.023	18.706	-0.017	-0.017	0.000	0.000	0.000	0.000
106	A	377	GLU	-1	-0.915	-0.943	20.820	0.023	0.023	0.000	0.000	0.000	0.000
107	A	378	VAL	0	-0.016	-0.010	20.229	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	379	GLY	0	0.006	0.014	23.480	0.004	0.004	0.000	0.000	0.000	0.000
109	A	380	LEU	0	0.046	-0.003	25.985	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	381	ALA	0	-0.053	-0.006	28.371	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	382	GLY	0	0.015	0.016	24.294	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	383	GLU	-1	-0.843	-0.913	23.907	-0.024	-0.024	0.000	0.000	0.000	0.000
113	A	384	VAL	0	0.011	-0.008	21.064	0.005	0.005	0.000	0.000	0.000	0.000
114	A	385	ARG	1	0.848	0.914	24.026	0.000	0.000	0.000	0.000	0.000	0.000
115	A	386	ARG	1	0.987	0.967	25.302	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	387	VAL	0	0.040	0.034	23.369	0.001	0.001	0.000	0.000	0.000	0.000
117	A	388	ALA	0	0.020	0.014	26.689	0.000	0.000	0.000	0.000	0.000	0.000
118	A	389	GLY	0	0.023	0.001	26.142	0.006	0.006	0.000	0.000	0.000	0.000
119	A	390	LEU	0	0.017	0.014	22.598	0.008	0.008	0.000	0.000	0.000	0.000
120	A	391	GLU	-1	-0.826	-0.927	23.941	0.047	0.047	0.000	0.000	0.000	0.000
121	A	392	ARG	1	0.835	0.901	24.895	-0.074	-0.074	0.000	0.000	0.000	0.000
122	A	393	ARG	1	0.769	0.865	20.678	-0.079	-0.079	0.000	0.000	0.000	0.000
123	A	394	LEU	0	0.029	0.013	19.872	0.015	0.015	0.000	0.000	0.000	0.000
124	A	395	ARG	1	1.013	1.011	20.519	-0.062	-0.062	0.000	0.000	0.000	0.000
125	A	396	GLU	-1	-0.853	-0.891	19.074	0.189	0.189	0.000	0.000	0.000	0.000
126	A	397	GLY	0	0.026	0.003	16.768	0.023	0.023	0.000	0.000	0.000	0.000
127	A	398	GLU	-1	-0.931	-0.973	16.860	0.086	0.086	0.000	0.000	0.000	0.000
128	A	399	ARG	1	0.765	0.867	18.443	-0.172	-0.172	0.000	0.000	0.000	0.000
129	A	400	ALA	0	-0.085	-0.045	15.404	0.008	0.008	0.000	0.000	0.000	0.000
130	A	401	GLY	0	-0.010	0.001	14.613	0.041	0.041	0.000	0.000	0.000	0.000
131	A	402	PHE	0	-0.061	-0.024	9.542	0.005	0.005	0.000	0.000	0.000	0.000
132	A	403	GLY	0	0.018	0.016	13.194	-0.024	-0.024	0.000	0.000	0.000	0.000
133	A	404	ARG	1	0.826	0.910	10.597	0.071	0.071	0.000	0.000	0.000	0.000
134	A	405	PHE	0	0.055	0.025	14.074	0.022	0.022	0.000	0.000	0.000	0.000
135	A	406	LEU	0	-0.048	-0.004	14.601	-0.024	-0.024	0.000	0.000	0.000	0.000
136	A	407	HIS	0	0.091	0.041	17.334	0.017	0.017	0.000	0.000	0.000	0.000
137	A	408	PRO	0	-0.004	-0.011	20.461	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	409	GLY	0	-0.042	-0.014	23.867	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	410	ASN	0	-0.056	-0.035	19.654	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	411	LEU	0	0.002	0.016	18.537	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	412	LYS	1	0.919	0.961	22.417	0.049	0.049	0.000	0.000	0.000	0.000
142	A	413	ARG	1	0.942	0.963	23.388	0.063	0.063	0.000	0.000	0.000	0.000
143	A	414	LEU	0	0.078	0.036	18.022	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	415	GLN	0	-0.024	-0.016	19.071	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	416	GLU	-1	-0.831	-0.908	19.753	-0.072	-0.072	0.000	0.000	0.000	0.000
146	A	417	ALA	0	0.018	0.009	15.737	-0.012	-0.012	0.000	0.000	0.000	0.000
147	A	418	VAL	0	0.004	-0.006	15.201	-0.025	-0.025	0.000	0.000	0.000	0.000
148	A	419	GLU	-1	-0.921	-0.965	15.637	-0.167	-0.167	0.000	0.000	0.000	0.000
149	A	420	ALA	0	-0.060	-0.023	16.257	-0.020	-0.020	0.000	0.000	0.000	0.000
150	A	421	TYR	0	-0.033	-0.029	10.884	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	422	LEU	0	-0.051	-0.007	9.553	-0.087	-0.087	0.000	0.000	0.000	0.000
152	A	423	ALA	0	0.008	0.015	12.572	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:272:GLY)