FMO DATABASE

FMODB ID: K3Q73

Calculation Name: 5AJ8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5AJ8

Chain ID: A

ChEMBL ID:

UniProt ID: Q4Q1A3

Base Structure: X-ray

Registration Date: 2023-03-14

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	168
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1732129.851377
FMO2-HF: Nuclear repulsion	1664266.958535
FMO2-HF: Total energy	-67862.892842
FMO2-MP2: Total energy	-68051.958195

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:158:GLY)

Summations of interaction energy for fragment #1(A:158: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.
-0.716	2.277	1.05	-1.951	-2.091	-0.009

Interaction energy analysis for fragmet #1(A:158:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.008

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	160	VAL	0	0.008	0.003	3.847	0.013	0.844	-0.009	-0.380	-0.442	0.001
4	A	161	TYR	0	0.027	0.007	6.608	0.360	0.360	0.000	0.000	0.000	0.000
5	A	162	GLY	0	0.049	0.038	9.958	0.024	0.024	0.000	0.000	0.000	0.000
6	A	163	PRO	0	-0.032	-0.005	13.172	-0.089	-0.089	0.000	0.000	0.000	0.000
7	A	164	SER	0	-0.009	-0.023	16.105	0.002	0.002	0.000	0.000	0.000	0.000
8	A	165	THR	0	0.031	0.003	18.246	0.001	0.001	0.000	0.000	0.000	0.000
9	A	166	GLY	0	0.011	0.025	21.622	0.001	0.001	0.000	0.000	0.000	0.000
10	A	167	THR	0	-0.043	-0.018	20.317	0.007	0.007	0.000	0.000	0.000	0.000
11	A	168	ASP	-1	-0.788	-0.884	19.665	0.052	0.052	0.000	0.000	0.000	0.000
12	A	169	LEU	0	-0.074	-0.029	14.342	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	170	PHE	0	0.015	0.013	15.366	0.027	0.027	0.000	0.000	0.000	0.000
14	A	171	ILE	0	0.018	0.011	8.847	0.000	0.000	0.000	0.000	0.000	0.000
15	A	172	SER	0	0.006	-0.024	10.375	0.020	0.020	0.000	0.000	0.000	0.000
16	A	173	HIS	0	0.043	0.035	9.301	0.025	0.025	0.000	0.000	0.000	0.000
17	A	174	SER	0	0.014	-0.006	4.618	-0.085	-0.035	-0.001	-0.008	-0.041	0.000
18	A	175	LYS	1	0.876	0.917	4.084	-1.654	-1.574	-0.001	-0.013	-0.067	0.000
19	A	176	GLY	0	0.003	0.004	3.533	-0.804	-0.581	0.012	-0.052	-0.183	0.000
20	A	177	VAL	0	-0.053	-0.016	2.905	1.032	1.966	0.453	-0.893	-0.493	-0.008
21	A	178	PHE	0	-0.004	-0.002	2.690	-0.314	0.069	0.588	-0.426	-0.545	-0.001
22	A	179	ILE	0	0.015	0.007	6.598	-0.125	-0.125	0.000	0.000	0.000	0.000
23	A	180	ASN	0	0.061	0.032	10.150	0.097	0.097	0.000	0.000	0.000	0.000
24	A	181	GLY	0	0.031	0.013	12.859	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	182	CYS	0	-0.057	-0.040	14.378	0.004	0.004	0.000	0.000	0.000	0.000
26	A	183	ALA	0	0.018	-0.012	16.978	0.013	0.013	0.000	0.000	0.000	0.000
27	A	184	ASP	-1	-0.848	-0.920	20.627	-0.029	-0.029	0.000	0.000	0.000	0.000
28	A	185	CYS	0	-0.041	-0.022	18.912	0.003	0.003	0.000	0.000	0.000	0.000
29	A	186	ALA	0	-0.044	-0.023	19.971	0.004	0.004	0.000	0.000	0.000	0.000
30	A	187	ILE	0	0.022	-0.004	13.479	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	188	TYR	0	-0.025	-0.022	15.994	0.018	0.018	0.000	0.000	0.000	0.000
32	A	189	CYS	0	-0.024	0.000	11.298	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	190	LEU	0	0.028	0.032	12.770	-0.024	-0.024	0.000	0.000	0.000	0.000
34	A	191	PRO	0	-0.049	-0.021	11.798	0.086	0.086	0.000	0.000	0.000	0.000
35	A	192	ILE	0	-0.024	-0.005	6.816	0.121	0.121	0.000	0.000	0.000	0.000
36	A	193	ALA	0	0.006	0.021	9.333	-0.176	-0.176	0.000	0.000	0.000	0.000
37	A	194	GLY	0	0.023	-0.007	7.439	0.093	0.093	0.000	0.000	0.000	0.000
38	A	195	SER	0	-0.027	0.001	6.062	-0.139	-0.139	0.000	0.000	0.000	0.000
39	A	196	ALA	0	0.002	-0.003	6.175	0.258	0.258	0.000	0.000	0.000	0.000
40	A	197	PHE	0	-0.017	-0.017	7.738	-0.070	-0.070	0.000	0.000	0.000	0.000
41	A	198	LEU	0	0.020	0.009	9.283	-0.061	-0.061	0.000	0.000	0.000	0.000
42	A	199	SER	0	0.001	-0.015	12.034	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	200	ASN	0	-0.040	-0.023	14.342	0.001	0.001	0.000	0.000	0.000	0.000
44	A	201	CYS	0	-0.020	0.008	15.042	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	202	THR	0	0.026	-0.003	17.812	0.011	0.011	0.000	0.000	0.000	0.000
46	A	203	ASN	0	0.001	-0.003	21.383	0.009	0.009	0.000	0.000	0.000	0.000
47	A	204	CYS	0	-0.052	0.004	18.869	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	205	ARG	1	0.842	0.924	20.535	-0.025	-0.025	0.000	0.000	0.000	0.000
49	A	206	VAL	0	0.024	0.014	14.400	0.007	0.007	0.000	0.000	0.000	0.000
50	A	207	TYR	0	-0.019	-0.016	16.512	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	208	VAL	0	0.002	-0.005	11.201	0.033	0.033	0.000	0.000	0.000	0.000
52	A	209	ALA	0	0.043	0.018	13.206	-0.050	-0.050	0.000	0.000	0.000	0.000
53	A	210	CYS	0	-0.047	-0.012	10.403	0.080	0.080	0.000	0.000	0.000	0.000
54	A	211	HIS	0	0.025	0.005	10.934	-0.122	-0.122	0.000	0.000	0.000	0.000
55	A	212	GLN	0	0.010	-0.007	10.825	-0.021	-0.021	0.000	0.000	0.000	0.000
56	A	213	LEU	0	0.060	0.031	11.012	0.067	0.067	0.000	0.000	0.000	0.000
57	A	214	ARG	1	0.829	0.910	11.991	-0.027	-0.027	0.000	0.000	0.000	0.000
58	A	215	LEU	0	0.026	0.015	12.672	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	216	LYS	1	0.812	0.871	15.228	0.091	0.091	0.000	0.000	0.000	0.000
60	A	217	GLY	0	0.040	0.022	16.888	-0.020	-0.020	0.000	0.000	0.000	0.000
61	A	218	CYS	0	-0.056	-0.014	16.895	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	219	THR	0	0.015	-0.017	19.673	0.010	0.010	0.000	0.000	0.000	0.000
63	A	220	ASN	0	-0.034	-0.024	22.741	0.000	0.000	0.000	0.000	0.000	0.000
64	A	221	LEU	0	-0.024	0.001	17.719	0.000	0.000	0.000	0.000	0.000	0.000
65	A	222	ASP	-1	-0.803	-0.872	21.658	0.054	0.054	0.000	0.000	0.000	0.000
66	A	223	MET	0	-0.048	-0.022	15.309	0.002	0.002	0.000	0.000	0.000	0.000
67	A	224	TYR	0	0.026	0.016	19.480	0.001	0.001	0.000	0.000	0.000	0.000
68	A	225	VAL	0	0.010	-0.013	16.296	0.028	0.028	0.000	0.000	0.000	0.000
69	A	226	TRP	0	0.027	0.012	16.846	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	227	CYS	0	-0.044	-0.011	15.349	0.057	0.057	0.000	0.000	0.000	0.000
71	A	228	ALA	0	0.037	0.032	15.536	-0.034	-0.034	0.000	0.000	0.000	0.000
72	A	229	SER	0	-0.046	-0.042	15.435	-0.037	-0.037	0.000	0.000	0.000	0.000
73	A	230	THR	0	0.007	0.000	18.154	0.001	0.001	0.000	0.000	0.000	0.000
74	A	231	PRO	0	0.027	0.027	16.489	0.003	0.003	0.000	0.000	0.000	0.000
75	A	232	ILE	0	-0.013	0.001	15.766	-0.021	-0.021	0.000	0.000	0.000	0.000
76	A	233	ILE	0	-0.008	-0.007	16.950	0.000	0.000	0.000	0.000	0.000	0.000
77	A	234	GLU	-1	-0.776	-0.871	17.099	-0.056	-0.056	0.000	0.000	0.000	0.000
78	A	235	GLU	-1	-0.802	-0.881	19.907	-0.079	-0.079	0.000	0.000	0.000	0.000
79	A	236	CYS	0	-0.049	0.006	19.640	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	237	ASP	-1	-0.875	-0.937	22.394	0.003	0.003	0.000	0.000	0.000	0.000
81	A	238	ALA	0	0.045	0.029	24.614	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	239	MET	0	-0.042	0.005	18.970	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	240	ARG	1	0.863	0.890	23.625	-0.042	-0.042	0.000	0.000	0.000	0.000
84	A	241	PHE	0	0.024	0.004	18.301	0.007	0.007	0.000	0.000	0.000	0.000
85	A	242	GLY	0	0.042	0.017	22.173	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	243	PRO	0	0.008	0.019	21.804	0.015	0.015	0.000	0.000	0.000	0.000
87	A	244	TYR	0	-0.023	-0.047	15.386	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	245	ARG	1	0.867	0.908	20.367	-0.129	-0.129	0.000	0.000	0.000	0.000
89	A	246	CYS	0	-0.061	-0.002	23.507	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	247	TRP	0	-0.046	-0.030	16.348	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	248	VAL	0	0.032	0.005	22.501	0.017	0.017	0.000	0.000	0.000	0.000
92	A	249	GLY	0	0.038	0.017	23.863	0.003	0.003	0.000	0.000	0.000	0.000
93	A	250	LEU	0	-0.034	0.016	18.156	0.005	0.005	0.000	0.000	0.000	0.000
94	A	251	LEU	0	-0.024	-0.018	21.568	0.012	0.012	0.000	0.000	0.000	0.000
95	A	252	SER	0	-0.099	-0.032	24.691	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	253	SER	0	0.009	-0.008	20.486	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	254	CYS	0	-0.063	-0.032	19.853	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	255	THR	0	-0.022	-0.032	16.217	0.006	0.006	0.000	0.000	0.000	0.000
99	A	256	GLU	-1	-0.893	-0.929	12.375	0.559	0.559	0.000	0.000	0.000	0.000
100	A	257	ASP	-1	-0.817	-0.867	16.144	0.309	0.309	0.000	0.000	0.000	0.000
101	A	258	GLY	0	-0.007	-0.006	18.482	-0.031	-0.031	0.000	0.000	0.000	0.000
102	A	259	LYS	1	0.763	0.872	19.950	-0.285	-0.285	0.000	0.000	0.000	0.000
103	A	260	THR	0	0.029	0.005	20.923	0.017	0.017	0.000	0.000	0.000	0.000
104	A	261	TYR	0	0.001	-0.015	19.055	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	262	ALA	0	0.005	0.011	24.017	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	263	THR	0	-0.028	-0.043	25.283	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	264	HIS	0	0.026	-0.003	20.771	0.015	0.015	0.000	0.000	0.000	0.000
108	A	265	ALA	0	0.028	0.020	20.762	0.026	0.026	0.000	0.000	0.000	0.000
109	A	266	GLU	-1	-0.815	-0.881	21.536	0.208	0.208	0.000	0.000	0.000	0.000
110	A	267	TRP	0	0.024	0.009	16.456	0.048	0.048	0.000	0.000	0.000	0.000
111	A	268	VAL	0	0.008	-0.010	16.208	0.057	0.057	0.000	0.000	0.000	0.000
112	A	269	SER	0	-0.042	-0.009	16.726	0.035	0.035	0.000	0.000	0.000	0.000
113	A	270	ARG	1	0.876	0.933	17.511	-0.237	-0.237	0.000	0.000	0.000	0.000
114	A	271	VAL	0	-0.036	-0.008	13.362	0.009	0.009	0.000	0.000	0.000	0.000
115	A	272	GLY	0	0.035	0.020	12.735	0.124	0.124	0.000	0.000	0.000	0.000
116	A	273	GLU	-1	-0.844	-0.918	11.859	0.757	0.757	0.000	0.000	0.000	0.000
117	A	274	ILE	0	-0.034	-0.010	14.956	-0.040	-0.040	0.000	0.000	0.000	0.000
118	A	275	GLU	-1	-0.936	-0.967	17.344	0.179	0.179	0.000	0.000	0.000	0.000
119	A	276	ASP	-1	-0.814	-0.890	20.418	0.147	0.147	0.000	0.000	0.000	0.000
120	A	277	THR	0	0.021	0.014	21.146	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	278	ALA	0	-0.008	0.000	22.577	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	279	ARG	1	0.834	0.912	20.333	-0.186	-0.186	0.000	0.000	0.000	0.000
123	A	280	THR	0	-0.052	-0.054	19.674	0.002	0.002	0.000	0.000	0.000	0.000
124	A	281	GLU	-1	-0.845	-0.898	20.991	0.165	0.165	0.000	0.000	0.000	0.000
125	A	282	GLN	0	0.029	-0.011	22.363	0.002	0.002	0.000	0.000	0.000	0.000
126	A	283	ASN	0	-0.015	-0.018	20.062	-0.030	-0.030	0.000	0.000	0.000	0.000
127	A	284	TYR	0	-0.013	0.017	21.132	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	285	VAL	0	-0.026	-0.011	22.088	-0.012	-0.012	0.000	0.000	0.000	0.000
129	A	286	LYS	1	0.779	0.884	23.200	-0.094	-0.094	0.000	0.000	0.000	0.000
130	A	287	VAL	0	0.041	0.014	20.238	0.012	0.012	0.000	0.000	0.000	0.000
131	A	288	ASP	-1	-0.827	-0.905	20.716	0.060	0.060	0.000	0.000	0.000	0.000
132	A	289	ASP	-1	-0.809	-0.888	21.088	0.006	0.006	0.000	0.000	0.000	0.000
133	A	290	PHE	0	-0.028	-0.025	19.287	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	291	GLN	0	0.017	0.008	22.418	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	292	TRP	0	-0.034	-0.020	25.529	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	293	VAL	0	0.018	0.007	28.260	0.004	0.004	0.000	0.000	0.000	0.000
137	A	294	LYS	1	0.858	0.943	30.478	0.004	0.004	0.000	0.000	0.000	0.000
138	A	295	LYS	1	0.982	0.984	33.062	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	296	ARG	1	0.874	0.935	33.351	-0.013	-0.013	0.000	0.000	0.000	0.000
140	A	297	ALA	0	0.085	0.042	31.173	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	298	SER	0	0.002	-0.029	26.950	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	299	PRO	0	-0.043	-0.021	29.650	0.003	0.003	0.000	0.000	0.000	0.000
143	A	300	HIS	1	0.820	0.903	25.178	0.002	0.002	0.000	0.000	0.000	0.000
144	A	301	TRP	0	-0.004	0.004	24.173	0.001	0.001	0.000	0.000	0.000	0.000
145	A	302	CYS	0	-0.029	-0.003	26.064	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	303	VAL	0	-0.019	-0.003	25.910	0.006	0.006	0.000	0.000	0.000	0.000
147	A	304	LEU	0	-0.015	-0.002	24.796	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	305	ALA	0	0.001	0.000	28.433	0.004	0.004	0.000	0.000	0.000	0.000
149	A	306	ARG	1	0.916	0.940	30.703	-0.054	-0.054	0.000	0.000	0.000	0.000
150	A	307	GLU	-1	-0.862	-0.942	31.809	0.054	0.054	0.000	0.000	0.000	0.000
151	A	308	GLU	-1	-0.884	-0.924	29.832	0.041	0.041	0.000	0.000	0.000	0.000
152	A	309	GLU	-1	-0.911	-0.954	27.235	0.101	0.101	0.000	0.000	0.000	0.000
153	A	310	ARG	1	0.895	0.935	22.988	-0.080	-0.080	0.000	0.000	0.000	0.000
154	A	311	ALA	0	0.023	0.010	25.460	0.011	0.011	0.000	0.000	0.000	0.000
155	A	312	SER	0	-0.039	-0.002	22.845	-0.010	-0.010	0.000	0.000	0.000	0.000
156	A	313	THR	0	0.043	0.003	24.850	0.013	0.013	0.000	0.000	0.000	0.000
157	A	314	THR	0	-0.037	-0.007	22.493	0.000	0.000	0.000	0.000	0.000	0.000
158	A	315	VAL	0	0.031	0.022	22.680	0.015	0.015	0.000	0.000	0.000	0.000
159	A	316	PHE	0	-0.019	-0.020	14.094	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	317	GLY	0	0.020	0.025	18.603	0.008	0.008	0.000	0.000	0.000	0.000
161	A	318	PRO	0	-0.009	-0.029	19.433	-0.018	-0.018	0.000	0.000	0.000	0.000
162	A	319	ALA	0	0.000	0.009	13.656	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	320	THR	0	-0.027	-0.012	13.041	-0.034	-0.034	0.000	0.000	0.000	0.000
164	A	321	LEU	0	0.019	0.009	12.009	0.068	0.068	0.000	0.000	0.000	0.000
165	A	322	PRO	0	-0.046	-0.028	7.415	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	323	SER	0	-0.016	-0.022	9.587	0.050	0.050	0.000	0.000	0.000	0.000
167	A	324	SER	0	-0.025	-0.013	8.208	-0.020	-0.020	0.000	0.000	0.000	0.000
168	A	325	SER	0	-0.012	-0.003	3.528	-0.985	-0.493	0.008	-0.179	-0.320	-0.001

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Interactive mode: IFIE and PIEDA for fragment #1(A:158:GLY)