FMO DATABASE

FMODB ID: Q157Y

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1728338.908718
FMO2-HF: Nuclear repulsion	1660476.157624
FMO2-HF: Total energy	-67862.751094
FMO2-MP2: Total energy	-68051.65747

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.
-1.592	1.43	1.536	-2.233	-2.326	-0.012

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 : -0.014

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	160	VAL	0	0.029	0.018	3.821	-0.103	0.800	-0.012	-0.407	-0.484	0.001
4	A	161	TYR	0	0.014	-0.003	6.510	0.409	0.409	0.000	0.000	0.000	0.000
5	A	162	GLY	0	0.040	0.033	9.903	0.002	0.002	0.000	0.000	0.000	0.000
6	A	163	PRO	0	-0.023	-0.011	12.834	-0.094	-0.094	0.000	0.000	0.000	0.000
7	A	164	SER	0	-0.014	-0.029	15.865	0.008	0.008	0.000	0.000	0.000	0.000
8	A	165	THR	0	0.034	0.011	18.057	-0.001	-0.001	0.000	0.000	0.000	0.000
9	A	166	GLY	0	0.015	0.016	21.344	0.002	0.002	0.000	0.000	0.000	0.000
10	A	167	THR	0	-0.058	-0.021	20.200	0.010	0.010	0.000	0.000	0.000	0.000
11	A	168	ASP	-1	-0.833	-0.929	19.439	0.015	0.015	0.000	0.000	0.000	0.000
12	A	169	LEU	0	-0.051	-0.022	14.083	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	170	PHE	0	0.013	0.011	15.217	0.029	0.029	0.000	0.000	0.000	0.000
14	A	171	ILE	0	0.021	0.014	8.816	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	172	SER	0	0.033	0.002	10.826	0.012	0.012	0.000	0.000	0.000	0.000
16	A	173	HIS	0	0.053	0.035	9.385	-0.035	-0.035	0.000	0.000	0.000	0.000
17	A	174	SER	0	0.013	-0.009	4.734	0.207	0.237	-0.001	-0.003	-0.026	0.000
18	A	175	LYS	1	0.891	0.929	4.423	-1.676	-1.613	-0.001	-0.007	-0.055	0.000
19	A	176	GLY	0	0.006	0.009	2.988	-0.635	-0.363	0.107	-0.116	-0.263	-0.001
20	A	177	VAL	0	-0.053	-0.014	2.793	-0.247	0.676	0.737	-1.056	-0.604	-0.011
21	A	178	PHE	0	-0.011	-0.004	2.480	-0.145	0.261	0.702	-0.500	-0.608	0.000
22	A	179	ILE	0	0.018	0.012	6.575	-0.150	-0.150	0.000	0.000	0.000	0.000
23	A	180	ASN	0	0.033	0.013	10.021	0.118	0.118	0.000	0.000	0.000	0.000
24	A	181	GLY	0	0.027	0.013	12.687	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	182	CYS	0	-0.039	-0.035	14.466	0.003	0.003	0.000	0.000	0.000	0.000
26	A	183	ALA	0	0.012	-0.011	17.123	0.011	0.011	0.000	0.000	0.000	0.000
27	A	184	ASP	-1	-0.837	-0.909	20.722	-0.054	-0.054	0.000	0.000	0.000	0.000
28	A	185	CYS	0	-0.034	-0.015	18.319	0.001	0.001	0.000	0.000	0.000	0.000
29	A	186	ALA	0	-0.043	-0.012	20.182	0.003	0.003	0.000	0.000	0.000	0.000
30	A	187	ILE	0	0.013	-0.005	13.522	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	188	TYR	0	-0.015	-0.004	16.300	0.014	0.014	0.000	0.000	0.000	0.000
32	A	189	CYS	0	-0.008	0.006	11.380	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	190	LEU	0	0.021	0.031	12.715	-0.023	-0.023	0.000	0.000	0.000	0.000
34	A	191	PRO	0	-0.051	-0.023	11.851	0.050	0.050	0.000	0.000	0.000	0.000
35	A	192	ILE	0	-0.019	-0.001	6.605	0.091	0.091	0.000	0.000	0.000	0.000
36	A	193	ALA	0	-0.015	0.005	8.914	-0.152	-0.152	0.000	0.000	0.000	0.000
37	A	194	GLY	0	0.042	0.002	7.184	0.126	0.126	0.000	0.000	0.000	0.000
38	A	195	SER	0	-0.047	-0.016	6.794	-0.085	-0.085	0.000	0.000	0.000	0.000
39	A	196	ALA	0	0.032	0.018	6.076	0.183	0.183	0.000	0.000	0.000	0.000
40	A	197	PHE	0	-0.023	-0.017	7.650	-0.018	-0.018	0.000	0.000	0.000	0.000
41	A	198	LEU	0	0.027	0.013	9.272	-0.098	-0.098	0.000	0.000	0.000	0.000
42	A	199	SER	0	0.002	-0.014	12.059	0.006	0.006	0.000	0.000	0.000	0.000
43	A	200	ASN	0	-0.051	-0.031	14.272	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	201	CYS	0	-0.022	0.011	15.113	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	202	THR	0	0.033	0.000	17.843	0.012	0.012	0.000	0.000	0.000	0.000
46	A	203	ASN	0	0.002	0.005	21.412	0.007	0.007	0.000	0.000	0.000	0.000
47	A	204	CYS	0	-0.050	0.001	18.721	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	205	ARG	1	0.855	0.933	20.669	0.006	0.006	0.000	0.000	0.000	0.000
49	A	206	VAL	0	0.035	0.011	14.508	0.000	0.000	0.000	0.000	0.000	0.000
50	A	207	TYR	0	-0.030	-0.008	16.781	0.000	0.000	0.000	0.000	0.000	0.000
51	A	208	VAL	0	0.017	-0.004	11.407	0.021	0.021	0.000	0.000	0.000	0.000
52	A	209	ALA	0	0.045	0.025	13.635	-0.035	-0.035	0.000	0.000	0.000	0.000
53	A	210	CYS	0	-0.060	-0.016	10.289	0.055	0.055	0.000	0.000	0.000	0.000
54	A	211	HIS	0	0.039	0.017	10.887	-0.095	-0.095	0.000	0.000	0.000	0.000
55	A	212	GLN	0	-0.006	-0.009	10.632	-0.020	-0.020	0.000	0.000	0.000	0.000
56	A	213	LEU	0	0.058	0.027	10.792	0.050	0.050	0.000	0.000	0.000	0.000
57	A	214	ARG	1	0.820	0.904	11.768	0.010	0.010	0.000	0.000	0.000	0.000
58	A	215	LEU	0	0.035	0.016	12.578	-0.020	-0.020	0.000	0.000	0.000	0.000
59	A	216	LYS	1	0.813	0.874	15.173	0.125	0.125	0.000	0.000	0.000	0.000
60	A	217	GLY	0	0.056	0.026	16.757	-0.023	-0.023	0.000	0.000	0.000	0.000
61	A	218	CYS	0	-0.064	-0.026	16.950	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	219	THR	0	0.036	0.011	19.686	0.012	0.012	0.000	0.000	0.000	0.000
63	A	220	ASN	0	-0.014	-0.021	22.744	0.001	0.001	0.000	0.000	0.000	0.000
64	A	221	LEU	0	-0.008	0.003	17.490	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	222	ASP	-1	-0.830	-0.883	21.437	0.026	0.026	0.000	0.000	0.000	0.000
66	A	223	MET	0	-0.033	-0.023	15.190	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	224	TYR	0	0.012	-0.004	19.280	0.004	0.004	0.000	0.000	0.000	0.000
68	A	225	VAL	0	0.012	-0.011	16.423	0.021	0.021	0.000	0.000	0.000	0.000
69	A	226	TRP	0	-0.007	-0.007	16.946	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	227	CYS	0	-0.042	-0.009	15.217	0.050	0.050	0.000	0.000	0.000	0.000
71	A	228	ALA	0	0.036	0.032	15.519	-0.028	-0.028	0.000	0.000	0.000	0.000
72	A	229	SER	0	-0.038	-0.043	15.253	-0.030	-0.030	0.000	0.000	0.000	0.000
73	A	230	THR	0	-0.028	-0.026	17.891	0.000	0.000	0.000	0.000	0.000	0.000
74	A	231	PRO	0	0.032	0.033	16.476	0.000	0.000	0.000	0.000	0.000	0.000
75	A	232	ILE	0	-0.005	0.008	16.024	-0.016	-0.016	0.000	0.000	0.000	0.000
76	A	233	ILE	0	-0.016	-0.010	16.758	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	234	GLU	-1	-0.779	-0.870	17.579	-0.084	-0.084	0.000	0.000	0.000	0.000
78	A	235	GLU	-1	-0.821	-0.899	19.751	-0.108	-0.108	0.000	0.000	0.000	0.000
79	A	236	CYS	0	-0.070	0.003	19.489	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	237	ASP	-1	-0.860	-0.930	22.241	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	238	ALA	0	0.026	0.025	24.590	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	239	MET	0	-0.050	0.001	18.945	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	240	ARG	1	0.874	0.911	23.662	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	241	PHE	0	-0.013	-0.007	18.565	0.003	0.003	0.000	0.000	0.000	0.000
85	A	242	GLY	0	0.078	0.036	22.451	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	243	PRO	0	0.012	0.020	21.969	0.012	0.012	0.000	0.000	0.000	0.000
87	A	244	TYR	0	0.000	-0.037	15.556	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	245	ARG	1	0.869	0.914	20.616	-0.105	-0.105	0.000	0.000	0.000	0.000
89	A	246	CYS	0	-0.060	0.002	23.723	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	247	TRP	0	-0.063	-0.037	16.526	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	248	VAL	0	0.028	0.005	22.657	0.016	0.016	0.000	0.000	0.000	0.000
92	A	249	GLY	0	0.025	0.005	24.125	0.004	0.004	0.000	0.000	0.000	0.000
93	A	250	LEU	0	-0.011	0.028	18.159	0.006	0.006	0.000	0.000	0.000	0.000
94	A	251	LEU	0	-0.034	-0.019	21.490	0.013	0.013	0.000	0.000	0.000	0.000
95	A	252	SER	0	-0.092	-0.031	24.425	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	253	SER	0	-0.005	-0.004	20.251	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	254	CYS	0	-0.057	-0.033	20.284	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	255	THR	0	-0.044	-0.026	16.623	0.000	0.000	0.000	0.000	0.000	0.000
99	A	256	GLU	-1	-0.913	-0.961	12.845	0.537	0.537	0.000	0.000	0.000	0.000
100	A	257	ASP	-1	-0.889	-0.938	16.661	0.347	0.347	0.000	0.000	0.000	0.000
101	A	258	GLY	0	-0.016	-0.013	19.226	-0.033	-0.033	0.000	0.000	0.000	0.000
102	A	259	LYS	1	0.829	0.929	20.252	-0.272	-0.272	0.000	0.000	0.000	0.000
103	A	260	THR	0	0.047	0.020	21.283	0.013	0.013	0.000	0.000	0.000	0.000
104	A	261	TYR	0	-0.006	-0.015	19.498	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	262	ALA	0	0.016	0.019	24.136	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	263	THR	0	-0.025	-0.041	25.392	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	264	HIS	0	0.022	-0.006	21.004	0.016	0.016	0.000	0.000	0.000	0.000
108	A	265	ALA	0	0.025	0.014	20.920	0.024	0.024	0.000	0.000	0.000	0.000
109	A	266	GLU	-1	-0.819	-0.887	21.550	0.193	0.193	0.000	0.000	0.000	0.000
110	A	267	TRP	0	0.037	0.015	16.550	0.044	0.044	0.000	0.000	0.000	0.000
111	A	268	VAL	0	-0.005	-0.009	16.715	0.053	0.053	0.000	0.000	0.000	0.000
112	A	269	SER	0	-0.032	-0.005	16.918	0.031	0.031	0.000	0.000	0.000	0.000
113	A	270	ARG	1	0.873	0.934	18.118	-0.227	-0.227	0.000	0.000	0.000	0.000
114	A	271	VAL	0	-0.015	-0.002	13.412	0.023	0.023	0.000	0.000	0.000	0.000
115	A	272	GLY	0	0.019	0.003	12.916	0.100	0.100	0.000	0.000	0.000	0.000
116	A	273	GLU	-1	-0.852	-0.914	12.426	0.787	0.787	0.000	0.000	0.000	0.000
117	A	274	ILE	0	-0.041	-0.011	14.927	-0.022	-0.022	0.000	0.000	0.000	0.000
118	A	275	GLU	-1	-0.933	-0.972	17.354	0.183	0.183	0.000	0.000	0.000	0.000
119	A	276	ASP	-1	-0.826	-0.910	20.715	0.129	0.129	0.000	0.000	0.000	0.000
120	A	277	THR	0	0.011	0.013	20.904	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	278	ALA	0	0.008	-0.002	22.715	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	279	ARG	1	0.867	0.927	20.984	-0.162	-0.162	0.000	0.000	0.000	0.000
123	A	280	THR	0	-0.042	-0.038	19.655	0.000	0.000	0.000	0.000	0.000	0.000
124	A	281	GLU	-1	-0.846	-0.886	21.460	0.134	0.134	0.000	0.000	0.000	0.000
125	A	282	GLN	0	0.018	-0.014	22.834	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	283	ASN	0	-0.029	-0.031	19.827	-0.027	-0.027	0.000	0.000	0.000	0.000
127	A	284	TYR	0	-0.023	0.008	21.094	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	285	VAL	0	-0.026	-0.009	21.999	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	286	LYS	1	0.858	0.948	23.900	-0.067	-0.067	0.000	0.000	0.000	0.000
130	A	287	VAL	0	0.020	0.006	20.551	0.009	0.009	0.000	0.000	0.000	0.000
131	A	288	ASP	-1	-0.899	-0.965	20.796	0.035	0.035	0.000	0.000	0.000	0.000
132	A	289	ASP	-1	-0.817	-0.878	21.172	-0.016	-0.016	0.000	0.000	0.000	0.000
133	A	290	PHE	0	0.033	-0.003	19.483	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	291	GLN	0	-0.009	-0.008	22.620	0.001	0.001	0.000	0.000	0.000	0.000
135	A	292	TRP	0	-0.058	-0.036	25.563	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	293	VAL	0	0.056	0.021	28.215	0.004	0.004	0.000	0.000	0.000	0.000
137	A	294	LYS	1	0.839	0.934	30.695	0.020	0.020	0.000	0.000	0.000	0.000
138	A	295	LYS	1	1.030	1.009	33.016	0.000	0.000	0.000	0.000	0.000	0.000
139	A	296	ARG	1	0.844	0.929	33.508	0.001	0.001	0.000	0.000	0.000	0.000
140	A	297	ALA	0	0.108	0.055	31.716	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	298	SER	0	0.002	-0.033	26.928	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	299	PRO	0	-0.067	-0.034	29.733	0.003	0.003	0.000	0.000	0.000	0.000
143	A	300	HIS	1	0.829	0.899	25.387	0.020	0.020	0.000	0.000	0.000	0.000
144	A	301	TRP	0	0.010	0.015	24.160	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	302	CYS	0	-0.034	-0.007	26.097	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	303	VAL	0	-0.015	-0.008	26.149	0.003	0.003	0.000	0.000	0.000	0.000
147	A	304	LEU	0	-0.013	0.004	24.937	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	305	ALA	0	0.000	0.001	28.577	0.005	0.005	0.000	0.000	0.000	0.000
149	A	306	ARG	1	0.978	0.964	31.034	-0.044	-0.044	0.000	0.000	0.000	0.000
150	A	307	GLU	-1	-0.918	-0.964	31.909	0.037	0.037	0.000	0.000	0.000	0.000
151	A	308	GLU	-1	-0.898	-0.940	30.232	0.023	0.023	0.000	0.000	0.000	0.000
152	A	309	GLU	-1	-0.952	-0.974	27.537	0.075	0.075	0.000	0.000	0.000	0.000
153	A	310	ARG	1	0.918	0.950	23.064	-0.053	-0.053	0.000	0.000	0.000	0.000
154	A	311	ALA	0	0.012	0.005	25.590	0.008	0.008	0.000	0.000	0.000	0.000
155	A	312	SER	0	-0.010	0.011	23.458	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	313	THR	0	0.026	-0.009	25.231	0.011	0.011	0.000	0.000	0.000	0.000
157	A	314	THR	0	-0.021	-0.003	22.218	0.001	0.001	0.000	0.000	0.000	0.000
158	A	315	VAL	0	0.036	0.025	22.899	0.012	0.012	0.000	0.000	0.000	0.000
159	A	316	PHE	0	-0.016	-0.018	13.952	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	317	GLY	0	0.011	0.033	18.396	0.009	0.009	0.000	0.000	0.000	0.000
161	A	318	PRO	0	0.001	-0.027	19.196	-0.016	-0.016	0.000	0.000	0.000	0.000
162	A	319	ALA	0	-0.022	-0.011	13.459	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	320	THR	0	0.003	-0.004	13.111	-0.028	-0.028	0.000	0.000	0.000	0.000
164	A	321	LEU	0	-0.004	-0.001	12.292	0.058	0.058	0.000	0.000	0.000	0.000
165	A	322	PRO	0	-0.036	-0.021	7.470	-0.028	-0.028	0.000	0.000	0.000	0.000
166	A	323	SER	0	-0.020	-0.014	9.648	0.067	0.067	0.000	0.000	0.000	0.000
167	A	324	SER	0	-0.026	-0.014	8.095	-0.017	-0.017	0.000	0.000	0.000	0.000
168	A	325	SER	0	-0.006	0.003	3.600	-0.984	-0.559	0.004	-0.144	-0.286	-0.001

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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