FMO DATABASE

FMODB ID: GQK51

Calculation Name: 5AJ8-A-Xray309

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	170
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1734598.813592
FMO2-HF: Nuclear repulsion	1666565.737082
FMO2-HF: Total energy	-68033.076509
FMO2-MP2: Total energy	-68222.41858

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:157:ACE )

Summations of interaction energy for fragment #1(A:157:ACE )

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.
0.521	1.7	0.034	-0.452	-0.761	-0.001

Interaction energy analysis for fragmet #1(A:157:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : -0.014

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	159	ASN	0	-0.032	0.005	3.837	1.104	2.003	-0.005	-0.360	-0.534	-0.001
4	A	160	VAL	0	0.027	0.015	6.412	-0.017	-0.017	0.000	0.000	0.000	0.000
5	A	161	TYR	0	0.002	-0.011	9.116	0.111	0.111	0.000	0.000	0.000	0.000
6	A	162	GLY	0	0.039	0.034	13.041	-0.014	-0.014	0.000	0.000	0.000	0.000
7	A	163	PRO	0	-0.019	-0.014	16.186	-0.017	-0.017	0.000	0.000	0.000	0.000
8	A	164	SER	0	-0.020	-0.029	19.356	0.019	0.019	0.000	0.000	0.000	0.000
9	A	165	THR	0	0.052	0.018	21.263	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	166	GLY	0	0.007	0.009	24.650	0.009	0.009	0.000	0.000	0.000	0.000
11	A	167	THR	0	-0.052	-0.017	22.386	0.013	0.013	0.000	0.000	0.000	0.000
12	A	168	ASP	-1	-0.900	-0.959	22.159	-0.106	-0.106	0.000	0.000	0.000	0.000
13	A	169	LEU	0	-0.052	-0.022	16.764	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	170	PHE	0	0.013	0.004	16.793	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	171	ILE	0	0.016	0.016	10.861	0.005	0.005	0.000	0.000	0.000	0.000
16	A	172	SER	0	0.045	0.003	10.678	0.007	0.007	0.000	0.000	0.000	0.000
17	A	173	HIS	0	0.076	0.048	9.768	-0.114	-0.114	0.000	0.000	0.000	0.000
18	A	174	SER	0	-0.009	-0.023	4.688	0.065	0.092	0.000	-0.006	-0.021	0.000
19	A	175	LYS	1	0.978	0.977	3.344	-0.529	-0.310	0.039	-0.071	-0.187	0.000
20	A	176	GLY	0	0.035	0.028	5.265	-0.413	-0.379	0.000	-0.015	-0.019	0.000
21	A	177	VAL	0	-0.058	-0.018	5.637	-0.251	-0.251	0.000	0.000	0.000	0.000
22	A	178	PHE	0	-0.007	0.001	6.764	0.155	0.155	0.000	0.000	0.000	0.000
23	A	179	ILE	0	0.012	0.004	10.761	0.056	0.056	0.000	0.000	0.000	0.000
24	A	180	ASN	0	0.029	0.004	14.096	0.033	0.033	0.000	0.000	0.000	0.000
25	A	181	GLY	0	0.026	0.012	16.710	0.020	0.020	0.000	0.000	0.000	0.000
26	A	182	CYS	0	-0.018	-0.023	17.866	0.011	0.011	0.000	0.000	0.000	0.000
27	A	183	ALA	0	0.016	-0.001	20.923	0.000	0.000	0.000	0.000	0.000	0.000
28	A	184	ASP	-1	-0.835	-0.902	24.494	-0.096	-0.096	0.000	0.000	0.000	0.000
29	A	185	CYS	0	-0.044	-0.014	22.141	0.001	0.001	0.000	0.000	0.000	0.000
30	A	186	ALA	0	-0.034	-0.005	23.141	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	187	ILE	0	0.019	-0.003	16.738	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	188	TYR	0	0.030	0.035	18.510	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	189	CYS	0	-0.005	0.003	13.407	-0.019	-0.019	0.000	0.000	0.000	0.000
34	A	190	LEU	0	0.018	0.025	13.098	0.024	0.024	0.000	0.000	0.000	0.000
35	A	191	PRO	0	-0.048	-0.021	12.994	-0.049	-0.049	0.000	0.000	0.000	0.000
36	A	192	ILE	0	-0.017	-0.002	7.987	0.021	0.021	0.000	0.000	0.000	0.000
37	A	193	ALA	0	-0.010	0.010	8.771	0.005	0.005	0.000	0.000	0.000	0.000
38	A	194	GLY	0	0.041	0.001	7.701	0.001	0.001	0.000	0.000	0.000	0.000
39	A	195	SER	0	-0.050	-0.019	8.397	0.033	0.033	0.000	0.000	0.000	0.000
40	A	196	ALA	0	0.039	0.023	9.163	-0.213	-0.213	0.000	0.000	0.000	0.000
41	A	197	PHE	0	-0.020	-0.019	11.640	0.118	0.118	0.000	0.000	0.000	0.000
42	A	198	LEU	0	0.025	0.009	13.389	-0.027	-0.027	0.000	0.000	0.000	0.000
43	A	199	SER	0	-0.013	-0.017	16.232	0.009	0.009	0.000	0.000	0.000	0.000
44	A	200	ASN	0	-0.037	-0.016	18.443	0.017	0.017	0.000	0.000	0.000	0.000
45	A	201	CYS	0	-0.012	0.015	19.191	0.002	0.002	0.000	0.000	0.000	0.000
46	A	202	THR	0	0.028	0.000	22.011	0.009	0.009	0.000	0.000	0.000	0.000
47	A	203	ASN	0	-0.014	-0.011	25.553	0.003	0.003	0.000	0.000	0.000	0.000
48	A	204	CYS	0	-0.048	-0.006	22.277	0.000	0.000	0.000	0.000	0.000	0.000
49	A	205	ARG	1	0.859	0.934	24.004	0.111	0.111	0.000	0.000	0.000	0.000
50	A	206	VAL	0	0.039	0.014	18.068	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	207	TYR	0	-0.023	0.003	19.527	0.011	0.011	0.000	0.000	0.000	0.000
52	A	208	VAL	0	0.013	-0.002	14.195	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	209	ALA	0	0.047	0.024	15.492	0.021	0.021	0.000	0.000	0.000	0.000
54	A	210	CYS	0	-0.029	0.001	12.642	-0.034	-0.034	0.000	0.000	0.000	0.000
55	A	211	HIS	0	0.024	0.011	11.532	0.014	0.014	0.000	0.000	0.000	0.000
56	A	212	GLN	0	-0.023	-0.019	11.856	-0.029	-0.029	0.000	0.000	0.000	0.000
57	A	213	LEU	0	0.069	0.027	13.489	-0.063	-0.063	0.000	0.000	0.000	0.000
58	A	214	ARG	1	0.827	0.920	15.347	0.320	0.320	0.000	0.000	0.000	0.000
59	A	215	LEU	0	0.029	0.007	16.471	-0.033	-0.033	0.000	0.000	0.000	0.000
60	A	216	LYS	1	0.963	0.973	19.137	0.250	0.250	0.000	0.000	0.000	0.000
61	A	217	GLY	0	0.060	0.026	20.772	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	218	CYS	0	-0.067	-0.021	21.104	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	219	THR	0	0.032	0.012	23.872	0.014	0.014	0.000	0.000	0.000	0.000
64	A	220	ASN	0	0.001	-0.016	26.899	0.003	0.003	0.000	0.000	0.000	0.000
65	A	221	LEU	0	-0.017	-0.007	21.417	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	222	ASP	-1	-0.806	-0.869	25.351	-0.098	-0.098	0.000	0.000	0.000	0.000
67	A	223	MET	0	-0.034	-0.019	18.827	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	224	TYR	0	0.016	0.002	22.293	0.013	0.013	0.000	0.000	0.000	0.000
69	A	225	VAL	0	0.013	-0.009	19.206	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	226	TRP	0	-0.011	-0.010	19.154	0.021	0.021	0.000	0.000	0.000	0.000
71	A	227	CYS	0	-0.033	0.002	17.501	-0.033	-0.033	0.000	0.000	0.000	0.000
72	A	228	ALA	0	0.035	0.028	16.462	0.025	0.025	0.000	0.000	0.000	0.000
73	A	229	SER	0	-0.032	-0.044	16.827	0.012	0.012	0.000	0.000	0.000	0.000
74	A	230	THR	0	-0.025	-0.026	19.453	0.001	0.001	0.000	0.000	0.000	0.000
75	A	231	PRO	0	0.025	0.028	19.419	-0.018	-0.018	0.000	0.000	0.000	0.000
76	A	232	ILE	0	0.005	0.018	18.713	0.020	0.020	0.000	0.000	0.000	0.000
77	A	233	ILE	0	-0.034	-0.018	20.342	-0.022	-0.022	0.000	0.000	0.000	0.000
78	A	234	GLU	-1	-0.846	-0.933	21.641	-0.206	-0.206	0.000	0.000	0.000	0.000
79	A	235	GLU	-1	-0.944	-0.971	23.685	-0.170	-0.170	0.000	0.000	0.000	0.000
80	A	236	CYS	0	-0.067	-0.001	23.539	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	237	ASP	-1	-0.859	-0.929	26.295	-0.090	-0.090	0.000	0.000	0.000	0.000
82	A	238	ALA	0	0.025	0.025	28.701	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	239	MET	0	-0.045	0.003	23.084	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	240	ARG	1	0.888	0.918	27.579	0.094	0.094	0.000	0.000	0.000	0.000
85	A	241	PHE	0	-0.006	-0.003	22.132	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	242	GLY	0	0.059	0.027	25.521	0.013	0.013	0.000	0.000	0.000	0.000
87	A	243	PRO	0	0.022	0.023	24.717	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	244	TYR	0	0.006	-0.029	16.991	0.014	0.014	0.000	0.000	0.000	0.000
89	A	245	ARG	1	0.911	0.946	22.628	0.072	0.072	0.000	0.000	0.000	0.000
90	A	246	CYS	0	-0.051	0.004	25.318	0.007	0.007	0.000	0.000	0.000	0.000
91	A	247	TRP	0	-0.058	-0.037	17.863	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	248	VAL	0	0.034	0.011	24.113	0.004	0.004	0.000	0.000	0.000	0.000
93	A	249	GLY	0	0.020	0.002	25.232	0.006	0.006	0.000	0.000	0.000	0.000
94	A	250	LEU	0	-0.005	0.035	18.605	0.005	0.005	0.000	0.000	0.000	0.000
95	A	251	LEU	0	-0.044	-0.022	22.197	0.010	0.010	0.000	0.000	0.000	0.000
96	A	252	SER	0	-0.086	-0.031	24.690	0.008	0.008	0.000	0.000	0.000	0.000
97	A	253	SER	0	-0.011	-0.013	20.363	0.000	0.000	0.000	0.000	0.000	0.000
98	A	254	CYS	0	-0.047	-0.028	19.362	0.003	0.003	0.000	0.000	0.000	0.000
99	A	255	THR	0	-0.042	-0.015	15.058	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	256	GLU	-1	-0.937	-0.974	11.613	0.239	0.239	0.000	0.000	0.000	0.000
101	A	257	ASP	-1	-0.935	-0.961	15.354	0.203	0.203	0.000	0.000	0.000	0.000
102	A	258	GLY	0	-0.030	-0.018	17.517	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	259	LYS	1	0.873	0.945	18.627	-0.099	-0.099	0.000	0.000	0.000	0.000
104	A	260	THR	0	0.051	0.023	20.055	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	261	TYR	0	0.002	-0.014	18.056	0.009	0.009	0.000	0.000	0.000	0.000
106	A	262	ALA	0	0.046	0.030	23.403	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	263	THR	0	-0.015	-0.012	25.119	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	264	HIS	0	0.022	-0.010	22.054	0.006	0.006	0.000	0.000	0.000	0.000
109	A	265	ALA	0	0.026	0.018	21.320	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	266	GLU	-1	-0.872	-0.934	21.494	0.001	0.001	0.000	0.000	0.000	0.000
111	A	267	TRP	0	0.033	0.015	16.252	0.006	0.006	0.000	0.000	0.000	0.000
112	A	268	VAL	0	0.001	-0.008	17.065	0.000	0.000	0.000	0.000	0.000	0.000
113	A	269	SER	0	-0.031	-0.002	16.820	0.000	0.000	0.000	0.000	0.000	0.000
114	A	270	ARG	1	0.874	0.930	17.185	-0.040	-0.040	0.000	0.000	0.000	0.000
115	A	271	VAL	0	-0.018	-0.005	12.811	0.025	0.025	0.000	0.000	0.000	0.000
116	A	272	GLY	0	0.016	0.000	12.440	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	273	GLU	-1	-0.928	-0.955	11.129	0.104	0.104	0.000	0.000	0.000	0.000
118	A	274	ILE	0	-0.057	-0.017	14.649	-0.015	-0.015	0.000	0.000	0.000	0.000
119	A	275	GLU	-1	-0.936	-0.975	17.096	0.011	0.011	0.000	0.000	0.000	0.000
120	A	276	ASP	-1	-0.856	-0.943	19.907	-0.045	-0.045	0.000	0.000	0.000	0.000
121	A	277	THR	0	-0.002	0.001	21.048	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	278	ALA	0	0.022	0.007	23.066	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	279	ARG	1	0.892	0.961	20.670	0.076	0.076	0.000	0.000	0.000	0.000
124	A	280	THR	0	-0.053	-0.043	20.299	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	281	GLU	-1	-0.861	-0.900	23.039	-0.077	-0.077	0.000	0.000	0.000	0.000
126	A	282	GLN	0	0.005	-0.024	24.457	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	283	ASN	0	-0.031	-0.034	21.218	0.011	0.011	0.000	0.000	0.000	0.000
128	A	284	TYR	0	-0.016	0.008	23.730	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	285	VAL	0	-0.031	-0.008	24.727	0.001	0.001	0.000	0.000	0.000	0.000
130	A	286	LYS	1	0.918	0.960	26.524	0.109	0.109	0.000	0.000	0.000	0.000
131	A	287	VAL	0	0.028	0.017	24.194	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	288	ASP	-1	-0.943	-0.981	23.249	-0.141	-0.141	0.000	0.000	0.000	0.000
133	A	289	ASP	-1	-0.797	-0.889	24.389	-0.143	-0.143	0.000	0.000	0.000	0.000
134	A	290	PHE	0	0.043	0.009	22.487	0.012	0.012	0.000	0.000	0.000	0.000
135	A	291	GLN	0	0.000	0.002	26.246	0.012	0.012	0.000	0.000	0.000	0.000
136	A	292	TRP	0	-0.077	-0.039	28.899	0.012	0.012	0.000	0.000	0.000	0.000
137	A	293	VAL	0	0.054	0.021	31.646	0.002	0.002	0.000	0.000	0.000	0.000
138	A	294	LYS	1	0.846	0.935	33.792	0.088	0.088	0.000	0.000	0.000	0.000
139	A	295	LYS	1	1.028	1.007	36.150	0.053	0.053	0.000	0.000	0.000	0.000
140	A	296	ARG	1	0.824	0.917	37.159	0.070	0.070	0.000	0.000	0.000	0.000
141	A	297	ALA	0	0.118	0.053	34.988	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	298	SER	0	0.000	-0.016	30.578	0.005	0.005	0.000	0.000	0.000	0.000
143	A	299	PRO	0	-0.061	-0.028	33.339	0.002	0.002	0.000	0.000	0.000	0.000
144	A	300	HIS	1	0.808	0.889	29.361	0.110	0.110	0.000	0.000	0.000	0.000
145	A	301	TRP	0	0.015	0.019	27.917	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	302	CYS	0	-0.031	-0.010	29.854	0.007	0.007	0.000	0.000	0.000	0.000
147	A	303	VAL	0	-0.020	-0.007	29.688	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	304	LEU	0	-0.012	0.002	28.108	0.005	0.005	0.000	0.000	0.000	0.000
149	A	305	ALA	0	0.020	0.018	31.780	0.002	0.002	0.000	0.000	0.000	0.000
150	A	306	ARG	1	0.984	0.964	33.959	0.047	0.047	0.000	0.000	0.000	0.000
151	A	307	GLU	-1	-0.936	-0.967	34.546	-0.051	-0.051	0.000	0.000	0.000	0.000
152	A	308	GLU	-1	-0.941	-0.971	33.639	-0.069	-0.069	0.000	0.000	0.000	0.000
153	A	309	GLU	-1	-0.981	-0.984	29.933	-0.075	-0.075	0.000	0.000	0.000	0.000
154	A	310	ARG	1	0.905	0.937	25.811	0.090	0.090	0.000	0.000	0.000	0.000
155	A	311	ALA	0	0.010	0.002	28.032	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	312	SER	0	-0.019	-0.013	25.396	0.008	0.008	0.000	0.000	0.000	0.000
157	A	313	THR	0	0.025	-0.010	26.852	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	314	THR	0	-0.012	0.002	23.497	0.005	0.005	0.000	0.000	0.000	0.000
159	A	315	VAL	0	0.042	0.028	23.262	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	316	PHE	0	-0.027	-0.016	14.495	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	317	GLY	0	0.005	0.028	18.863	0.015	0.015	0.000	0.000	0.000	0.000
162	A	318	PRO	0	0.011	-0.016	19.265	0.000	0.000	0.000	0.000	0.000	0.000
163	A	319	ALA	0	-0.021	-0.017	13.661	-0.015	-0.015	0.000	0.000	0.000	0.000
164	A	320	THR	0	0.002	0.000	14.761	0.011	0.011	0.000	0.000	0.000	0.000
165	A	321	LEU	0	-0.004	-0.001	12.875	-0.013	-0.013	0.000	0.000	0.000	0.000
166	A	322	PRO	0	-0.035	-0.016	8.899	-0.027	-0.027	0.000	0.000	0.000	0.000
167	A	323	SER	0	-0.010	-0.011	11.358	0.064	0.064	0.000	0.000	0.000	0.000
168	A	324	SER	0	-0.046	-0.022	10.335	0.030	0.030	0.000	0.000	0.000	0.000
169	A	325	SER	0	0.043	0.013	4.840	-0.042	-0.042	0.000	0.000	0.000	0.000
170	A	326	NME	0	-0.022	0.007	5.164	-0.087	-0.087	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:157:ACE )