FMO DATABASE

FMODB ID: GNKZ1

Calculation Name: 5A4R-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5A4R

Chain ID: A

ChEMBL ID:

UniProt ID: Q99LS1

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	148
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1326948.309799
FMO2-HF: Nuclear repulsion	1267489.52862
FMO2-HF: Total energy	-59458.781179
FMO2-MP2: Total energy	-59628.434033

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:132:GLN)

Summations of interaction energy for fragment #1(A:132:GLN)

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.
-1.775	-0.427	-0.01	-0.521	-0.817	0.001

Interaction energy analysis for fragmet #1(A:132:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.032 / q_NPA : -0.035

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	134	ILE	0	-0.050	-0.030	3.834	-1.340	0.008	-0.010	-0.521	-0.817	0.001
4	A	135	ASN	0	0.010	0.011	6.314	0.964	0.964	0.000	0.000	0.000	0.000
5	A	136	SER	0	-0.006	-0.036	9.050	0.029	0.029	0.000	0.000	0.000	0.000
6	A	137	ALA	0	0.021	0.014	12.012	-0.106	-0.106	0.000	0.000	0.000	0.000
7	A	138	GLU	-1	-0.800	-0.889	13.440	-0.537	-0.537	0.000	0.000	0.000	0.000
8	A	139	THR	0	-0.034	-0.028	11.137	-0.046	-0.046	0.000	0.000	0.000	0.000
9	A	140	TYR	0	-0.058	-0.022	5.793	0.031	0.031	0.000	0.000	0.000	0.000
10	A	141	PHE	0	-0.096	-0.048	12.017	0.015	0.015	0.000	0.000	0.000	0.000
11	A	142	GLU	-1	-0.959	-0.966	15.334	-0.333	-0.333	0.000	0.000	0.000	0.000
12	A	143	SER	0	-0.031	-0.009	15.075	-0.052	-0.052	0.000	0.000	0.000	0.000
13	A	144	ALA	0	0.028	0.014	15.707	0.052	0.052	0.000	0.000	0.000	0.000
14	A	145	LYS	1	0.842	0.885	17.695	0.276	0.276	0.000	0.000	0.000	0.000
15	A	146	VAL	0	-0.015	-0.016	20.464	0.030	0.030	0.000	0.000	0.000	0.000
16	A	147	GLU	-1	-0.850	-0.900	18.150	-0.259	-0.259	0.000	0.000	0.000	0.000
17	A	148	CYS	0	-0.039	-0.008	20.817	0.026	0.026	0.000	0.000	0.000	0.000
18	A	149	ALA	0	0.032	0.028	21.707	0.000	0.000	0.000	0.000	0.000	0.000
19	A	150	ILE	0	0.009	-0.012	23.155	0.009	0.009	0.000	0.000	0.000	0.000
20	A	151	GLN	0	0.004	0.002	24.570	0.008	0.008	0.000	0.000	0.000	0.000
21	A	152	THR	0	0.031	-0.001	26.736	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	153	CYS	0	-0.066	-0.030	29.686	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	154	PRO	0	-0.031	0.000	29.943	0.006	0.006	0.000	0.000	0.000	0.000
24	A	155	GLU	-1	-0.877	-0.937	32.648	0.013	0.013	0.000	0.000	0.000	0.000
25	A	156	LEU	0	-0.034	-0.022	36.300	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	157	LEU	0	0.015	-0.002	38.927	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	158	ARG	1	0.936	0.969	41.596	0.015	0.015	0.000	0.000	0.000	0.000
28	A	159	ARG	1	1.005	1.019	36.301	0.042	0.042	0.000	0.000	0.000	0.000
29	A	168	VAL	0	-0.013	-0.025	44.292	0.000	0.000	0.000	0.000	0.000	0.000
30	A	169	ALA	0	0.007	0.009	42.572	0.000	0.000	0.000	0.000	0.000	0.000
31	A	170	ASN	0	-0.042	-0.016	42.586	0.003	0.003	0.000	0.000	0.000	0.000
32	A	171	SER	0	0.060	0.030	39.849	0.003	0.003	0.000	0.000	0.000	0.000
33	A	172	LYS	1	0.925	0.966	32.939	-0.020	-0.020	0.000	0.000	0.000	0.000
34	A	173	LEU	0	-0.033	-0.014	35.298	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	174	MET	0	-0.045	-0.008	27.826	0.010	0.010	0.000	0.000	0.000	0.000
36	A	175	ILE	0	-0.021	-0.024	30.098	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	176	LEU	0	0.017	0.012	26.348	0.003	0.003	0.000	0.000	0.000	0.000
38	A	177	THR	0	-0.010	-0.002	25.308	0.003	0.003	0.000	0.000	0.000	0.000
39	A	178	VAL	0	0.008	-0.008	25.528	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	179	THR	0	0.031	0.016	22.622	0.014	0.014	0.000	0.000	0.000	0.000
41	A	180	GLN	0	-0.021	-0.021	23.460	-0.025	-0.025	0.000	0.000	0.000	0.000
42	A	181	LYS	1	0.876	0.933	19.655	0.336	0.336	0.000	0.000	0.000	0.000
43	A	182	THR	0	-0.047	-0.015	23.229	0.003	0.003	0.000	0.000	0.000	0.000
44	A	183	GLU	-1	-0.842	-0.925	24.087	-0.324	-0.324	0.000	0.000	0.000	0.000
45	A	184	ASN	0	-0.020	-0.009	26.607	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	185	ASP	-1	-0.741	-0.830	28.199	-0.188	-0.188	0.000	0.000	0.000	0.000
47	A	186	MET	0	-0.039	-0.007	29.049	0.016	0.016	0.000	0.000	0.000	0.000
48	A	187	THR	0	-0.091	-0.077	30.326	0.014	0.014	0.000	0.000	0.000	0.000
49	A	188	VAL	0	-0.048	-0.015	32.375	0.009	0.009	0.000	0.000	0.000	0.000
50	A	189	TRP	0	-0.025	-0.010	34.661	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	190	SER	0	-0.026	-0.061	35.826	0.001	0.001	0.000	0.000	0.000	0.000
52	A	191	GLU	-1	-0.885	-0.943	38.146	-0.105	-0.105	0.000	0.000	0.000	0.000
53	A	192	GLU	-1	-0.885	-0.912	33.794	-0.151	-0.151	0.000	0.000	0.000	0.000
54	A	193	VAL	0	-0.015	-0.002	32.477	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	194	GLU	-1	-0.786	-0.887	34.447	-0.119	-0.119	0.000	0.000	0.000	0.000
56	A	195	VAL	0	0.033	0.025	35.975	0.002	0.002	0.000	0.000	0.000	0.000
57	A	196	GLU	-1	-0.776	-0.876	28.451	-0.209	-0.209	0.000	0.000	0.000	0.000
58	A	197	ARG	1	0.798	0.872	32.715	0.124	0.124	0.000	0.000	0.000	0.000
59	A	198	GLU	-1	-0.943	-0.964	33.858	-0.101	-0.101	0.000	0.000	0.000	0.000
60	A	199	VAL	0	0.006	-0.003	32.102	0.002	0.002	0.000	0.000	0.000	0.000
61	A	200	LEU	0	-0.068	-0.043	28.208	0.000	0.000	0.000	0.000	0.000	0.000
62	A	201	LEU	0	0.020	0.030	31.629	0.001	0.001	0.000	0.000	0.000	0.000
63	A	202	GLU	-1	-0.911	-0.959	34.328	-0.107	-0.107	0.000	0.000	0.000	0.000
64	A	203	LYS	1	0.928	0.965	27.834	0.183	0.183	0.000	0.000	0.000	0.000
65	A	204	PHE	0	-0.068	-0.020	30.196	0.002	0.002	0.000	0.000	0.000	0.000
66	A	205	ILE	0	0.008	-0.001	32.144	0.007	0.007	0.000	0.000	0.000	0.000
67	A	206	SER	0	-0.019	0.000	34.193	0.009	0.009	0.000	0.000	0.000	0.000
68	A	207	GLY	0	0.086	0.037	31.373	0.005	0.005	0.000	0.000	0.000	0.000
69	A	208	ALA	0	-0.008	-0.007	32.370	0.006	0.006	0.000	0.000	0.000	0.000
70	A	209	LYS	1	0.938	0.969	33.655	0.088	0.088	0.000	0.000	0.000	0.000
71	A	210	GLU	-1	-0.946	-0.959	33.343	-0.094	-0.094	0.000	0.000	0.000	0.000
72	A	211	ILE	0	-0.016	-0.007	29.255	0.008	0.008	0.000	0.000	0.000	0.000
73	A	212	CYS	0	-0.047	-0.020	33.519	0.010	0.010	0.000	0.000	0.000	0.000
74	A	213	TYR	0	-0.015	-0.020	36.611	0.007	0.007	0.000	0.000	0.000	0.000
75	A	214	ALA	0	-0.001	0.010	34.530	0.006	0.006	0.000	0.000	0.000	0.000
76	A	215	LEU	0	-0.024	-0.027	33.092	0.007	0.007	0.000	0.000	0.000	0.000
77	A	216	ARG	1	0.879	0.932	36.672	0.041	0.041	0.000	0.000	0.000	0.000
78	A	217	ALA	0	-0.055	-0.012	39.521	0.004	0.004	0.000	0.000	0.000	0.000
79	A	218	GLU	-1	-0.953	-0.987	36.665	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	219	GLY	0	-0.042	-0.010	39.987	0.005	0.005	0.000	0.000	0.000	0.000
81	A	220	TYR	0	-0.079	-0.027	36.512	0.005	0.005	0.000	0.000	0.000	0.000
82	A	221	TRP	0	0.001	-0.005	38.035	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	222	ALA	0	0.029	-0.004	36.595	0.001	0.001	0.000	0.000	0.000	0.000
84	A	223	ASP	-1	-0.825	-0.899	37.595	-0.044	-0.044	0.000	0.000	0.000	0.000
85	A	224	PHE	0	0.012	-0.014	35.338	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	225	ILE	0	-0.059	-0.016	36.395	0.004	0.004	0.000	0.000	0.000	0.000
87	A	226	ASP	-1	-0.757	-0.856	36.443	-0.087	-0.087	0.000	0.000	0.000	0.000
88	A	227	PRO	0	-0.024	-0.026	34.025	0.003	0.003	0.000	0.000	0.000	0.000
89	A	228	SER	0	-0.056	-0.026	36.559	0.001	0.001	0.000	0.000	0.000	0.000
90	A	229	SER	0	-0.011	0.001	39.447	0.005	0.005	0.000	0.000	0.000	0.000
91	A	230	GLY	0	0.018	0.006	40.322	0.001	0.001	0.000	0.000	0.000	0.000
92	A	231	VAL	0	-0.084	-0.046	41.406	0.004	0.004	0.000	0.000	0.000	0.000
93	A	232	ALA	0	-0.043	-0.025	41.029	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	233	PHE	0	0.045	0.025	40.206	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	234	PHE	0	-0.059	-0.043	39.556	0.002	0.002	0.000	0.000	0.000	0.000
96	A	235	GLY	0	-0.050	-0.013	43.974	0.003	0.003	0.000	0.000	0.000	0.000
97	A	236	PRO	0	0.011	0.002	45.663	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	246	ASP	-1	-0.778	-0.905	34.025	-0.076	-0.076	0.000	0.000	0.000	0.000
99	A	247	GLU	-1	-0.836	-0.888	33.901	-0.043	-0.043	0.000	0.000	0.000	0.000
100	A	248	ARG	1	0.878	0.933	33.746	0.035	0.035	0.000	0.000	0.000	0.000
101	A	249	TYR	0	0.022	0.005	29.026	0.007	0.007	0.000	0.000	0.000	0.000
102	A	250	ARG	1	0.807	0.903	28.506	0.056	0.056	0.000	0.000	0.000	0.000
103	A	251	HIS	0	-0.013	-0.016	28.094	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	252	LEU	0	-0.090	-0.050	27.837	0.011	0.011	0.000	0.000	0.000	0.000
105	A	253	GLY	0	0.016	0.031	23.937	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	254	PHE	0	-0.016	-0.006	23.350	-0.018	-0.018	0.000	0.000	0.000	0.000
107	A	255	SER	0	-0.008	0.001	24.999	0.015	0.015	0.000	0.000	0.000	0.000
108	A	256	VAL	0	-0.018	-0.026	26.689	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	257	ASP	-1	-0.902	-0.936	29.817	-0.102	-0.102	0.000	0.000	0.000	0.000
110	A	258	ASP	-1	-0.835	-0.924	32.659	-0.062	-0.062	0.000	0.000	0.000	0.000
111	A	259	LEU	0	-0.027	-0.015	34.625	0.000	0.000	0.000	0.000	0.000	0.000
112	A	260	GLY	0	-0.010	0.003	38.128	0.002	0.002	0.000	0.000	0.000	0.000
113	A	261	CYS	0	-0.080	-0.038	40.682	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	262	CYS	0	0.001	-0.001	37.218	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	263	LYS	1	0.848	0.908	35.013	0.063	0.063	0.000	0.000	0.000	0.000
116	A	264	VAL	0	0.014	0.015	29.703	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	265	ILE	0	-0.005	0.003	27.089	0.005	0.005	0.000	0.000	0.000	0.000
118	A	266	ARG	1	0.922	0.976	19.332	0.229	0.229	0.000	0.000	0.000	0.000
119	A	267	HIS	0	0.013	-0.015	18.387	0.003	0.003	0.000	0.000	0.000	0.000
120	A	268	SER	0	-0.045	-0.038	18.012	-0.022	-0.022	0.000	0.000	0.000	0.000
121	A	269	LEU	0	-0.001	0.006	13.903	-0.026	-0.026	0.000	0.000	0.000	0.000
122	A	270	TRP	0	0.008	-0.013	17.055	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	271	GLY	0	-0.014	-0.011	20.140	0.012	0.012	0.000	0.000	0.000	0.000
124	A	272	THR	0	0.039	-0.007	22.607	0.009	0.009	0.000	0.000	0.000	0.000
125	A	273	HIS	0	-0.103	-0.019	23.698	0.008	0.008	0.000	0.000	0.000	0.000
126	A	274	VAL	0	0.030	-0.009	23.254	-0.017	-0.017	0.000	0.000	0.000	0.000
127	A	275	VAL	0	0.008	0.021	25.963	0.015	0.015	0.000	0.000	0.000	0.000
128	A	276	VAL	0	-0.012	-0.014	26.533	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	277	GLY	0	0.030	0.031	28.886	0.009	0.009	0.000	0.000	0.000	0.000
130	A	278	SER	0	-0.051	-0.042	29.725	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	279	ILE	0	0.030	0.019	30.502	0.004	0.004	0.000	0.000	0.000	0.000
132	A	280	PHE	0	-0.049	-0.030	32.404	0.004	0.004	0.000	0.000	0.000	0.000
133	A	281	THR	0	0.070	0.016	33.223	0.000	0.000	0.000	0.000	0.000	0.000
134	A	282	ASN	0	0.008	0.001	35.461	0.001	0.001	0.000	0.000	0.000	0.000
135	A	283	ALA	0	0.047	0.049	33.874	0.007	0.007	0.000	0.000	0.000	0.000
136	A	284	THR	0	-0.066	-0.076	32.538	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	285	ALA	0	0.058	0.020	27.025	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	286	ASP	-1	-0.850	-0.901	28.156	0.059	0.059	0.000	0.000	0.000	0.000
139	A	287	SER	0	-0.002	0.013	30.238	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	288	SER	0	0.061	0.007	30.203	0.000	0.000	0.000	0.000	0.000	0.000
141	A	289	ILE	0	0.036	0.029	30.046	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	290	MET	0	0.039	0.023	28.893	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	291	ARG	1	0.865	0.947	26.041	-0.062	-0.062	0.000	0.000	0.000	0.000
144	A	292	LYS	1	0.945	0.963	25.241	0.029	0.029	0.000	0.000	0.000	0.000
145	A	293	LEU	0	-0.006	0.003	25.642	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	294	SER	0	-0.053	-0.033	22.668	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	295	GLY	0	0.016	0.021	21.012	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	296	ASN	0	-0.094	-0.038	20.943	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:132:GLN)