FMO DATABASE

FMODB ID: 14G8Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1326214.769981
FMO2-HF: Nuclear repulsion	1266756.615784
FMO2-HF: Total energy	-59458.154197
FMO2-MP2: Total energy	-59627.802963

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.
-1.813	-0.48	-0.011	-0.524	-0.798	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 : -0.030 / q_NPA : -0.033

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	-0.047	-0.029	3.834	-1.474	-0.141	-0.011	-0.524	-0.798	0.001
4	A	135	ASN	0	0.012	0.014	6.314	0.932	0.932	0.000	0.000	0.000	0.000
5	A	136	SER	0	-0.004	-0.020	9.031	0.008	0.008	0.000	0.000	0.000	0.000
6	A	137	ALA	0	0.030	0.008	12.002	-0.108	-0.108	0.000	0.000	0.000	0.000
7	A	138	GLU	-1	-0.811	-0.907	13.437	-0.528	-0.528	0.000	0.000	0.000	0.000
8	A	139	THR	0	-0.040	-0.020	10.997	-0.053	-0.053	0.000	0.000	0.000	0.000
9	A	140	TYR	0	-0.059	-0.028	6.056	0.026	0.026	0.000	0.000	0.000	0.000
10	A	141	PHE	0	-0.101	-0.053	12.019	0.006	0.006	0.000	0.000	0.000	0.000
11	A	142	GLU	-1	-0.952	-0.959	15.338	-0.323	-0.323	0.000	0.000	0.000	0.000
12	A	143	SER	0	-0.041	-0.018	15.034	-0.036	-0.036	0.000	0.000	0.000	0.000
13	A	144	ALA	0	0.042	0.025	15.690	0.050	0.050	0.000	0.000	0.000	0.000
14	A	145	LYS	1	0.919	0.957	17.677	0.275	0.275	0.000	0.000	0.000	0.000
15	A	146	VAL	0	0.006	-0.004	20.445	0.029	0.029	0.000	0.000	0.000	0.000
16	A	147	GLU	-1	-0.892	-0.931	17.747	-0.150	-0.150	0.000	0.000	0.000	0.000
17	A	148	CYS	0	-0.041	-0.014	20.788	0.020	0.020	0.000	0.000	0.000	0.000
18	A	149	ALA	0	0.044	0.035	21.673	0.007	0.007	0.000	0.000	0.000	0.000
19	A	150	ILE	0	0.002	-0.011	23.119	0.001	0.001	0.000	0.000	0.000	0.000
20	A	151	GLN	0	0.002	0.001	24.494	0.011	0.011	0.000	0.000	0.000	0.000
21	A	152	THR	0	0.025	-0.005	26.645	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	153	CYS	0	-0.061	-0.031	29.569	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	154	PRO	0	-0.055	-0.006	29.845	0.004	0.004	0.000	0.000	0.000	0.000
24	A	155	GLU	-1	-0.858	-0.930	32.497	0.068	0.068	0.000	0.000	0.000	0.000
25	A	156	LEU	0	-0.039	-0.022	36.135	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	157	LEU	0	0.023	-0.002	38.784	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	158	ARG	1	0.925	0.967	41.435	-0.016	-0.016	0.000	0.000	0.000	0.000
28	A	159	ARG	1	1.008	1.020	36.420	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	168	VAL	0	-0.021	-0.020	44.294	0.001	0.001	0.000	0.000	0.000	0.000
30	A	169	ALA	0	0.016	0.007	42.468	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	170	ASN	0	-0.056	-0.021	42.530	0.005	0.005	0.000	0.000	0.000	0.000
32	A	171	SER	0	0.083	0.043	39.752	0.003	0.003	0.000	0.000	0.000	0.000
33	A	172	LYS	1	0.940	0.971	32.846	-0.072	-0.072	0.000	0.000	0.000	0.000
34	A	173	LEU	0	-0.028	-0.016	35.228	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	174	MET	0	-0.054	-0.016	27.607	0.014	0.014	0.000	0.000	0.000	0.000
36	A	175	ILE	0	-0.014	-0.018	30.004	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	176	LEU	0	0.021	0.015	26.123	0.009	0.009	0.000	0.000	0.000	0.000
38	A	177	THR	0	-0.061	-0.024	25.807	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	178	VAL	0	0.047	0.012	25.495	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	179	THR	0	0.033	0.018	22.711	0.007	0.007	0.000	0.000	0.000	0.000
41	A	180	GLN	0	-0.031	-0.025	23.433	-0.025	-0.025	0.000	0.000	0.000	0.000
42	A	181	LYS	1	0.934	0.975	18.563	0.333	0.333	0.000	0.000	0.000	0.000
43	A	182	THR	0	-0.064	-0.038	23.209	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	183	GLU	-1	-0.963	-1.005	24.773	-0.286	-0.286	0.000	0.000	0.000	0.000
45	A	184	ASN	0	-0.026	-0.002	26.595	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	185	ASP	-1	-0.791	-0.888	28.180	-0.139	-0.139	0.000	0.000	0.000	0.000
47	A	186	MET	0	-0.043	-0.011	28.968	0.014	0.014	0.000	0.000	0.000	0.000
48	A	187	THR	0	-0.096	-0.061	30.226	0.013	0.013	0.000	0.000	0.000	0.000
49	A	188	VAL	0	-0.028	-0.005	32.486	0.008	0.008	0.000	0.000	0.000	0.000
50	A	189	TRP	0	-0.023	-0.010	34.645	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	190	SER	0	0.026	-0.009	35.560	0.000	0.000	0.000	0.000	0.000	0.000
52	A	191	GLU	-1	-0.876	-0.937	38.131	-0.088	-0.088	0.000	0.000	0.000	0.000
53	A	192	GLU	-1	-0.960	-0.979	34.071	-0.144	-0.144	0.000	0.000	0.000	0.000
54	A	193	VAL	0	-0.012	-0.001	32.569	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	194	GLU	-1	-0.830	-0.926	34.430	-0.090	-0.090	0.000	0.000	0.000	0.000
56	A	195	VAL	0	0.023	0.019	35.755	0.002	0.002	0.000	0.000	0.000	0.000
57	A	196	GLU	-1	-0.780	-0.892	28.688	-0.177	-0.177	0.000	0.000	0.000	0.000
58	A	197	ARG	1	0.854	0.922	32.697	0.092	0.092	0.000	0.000	0.000	0.000
59	A	198	GLU	-1	-0.948	-0.965	33.839	-0.081	-0.081	0.000	0.000	0.000	0.000
60	A	199	VAL	0	-0.004	-0.008	32.015	0.002	0.002	0.000	0.000	0.000	0.000
61	A	200	LEU	0	-0.060	-0.041	28.127	0.000	0.000	0.000	0.000	0.000	0.000
62	A	201	LEU	0	0.023	0.026	31.609	0.004	0.004	0.000	0.000	0.000	0.000
63	A	202	GLU	-1	-0.924	-0.962	34.305	-0.088	-0.088	0.000	0.000	0.000	0.000
64	A	203	LYS	1	0.967	0.983	28.432	0.156	0.156	0.000	0.000	0.000	0.000
65	A	204	PHE	0	-0.061	-0.015	30.168	0.004	0.004	0.000	0.000	0.000	0.000
66	A	205	ILE	0	-0.005	-0.004	32.119	0.009	0.009	0.000	0.000	0.000	0.000
67	A	206	SER	0	-0.019	0.000	34.201	0.009	0.009	0.000	0.000	0.000	0.000
68	A	207	GLY	0	0.086	0.034	31.348	0.005	0.005	0.000	0.000	0.000	0.000
69	A	208	ALA	0	-0.003	-0.007	32.344	0.008	0.008	0.000	0.000	0.000	0.000
70	A	209	LYS	1	0.929	0.965	33.626	0.062	0.062	0.000	0.000	0.000	0.000
71	A	210	GLU	-1	-0.938	-0.957	33.352	-0.071	-0.071	0.000	0.000	0.000	0.000
72	A	211	ILE	0	-0.018	-0.006	29.124	0.008	0.008	0.000	0.000	0.000	0.000
73	A	212	CYS	0	-0.051	-0.022	33.490	0.011	0.011	0.000	0.000	0.000	0.000
74	A	213	TYR	0	-0.012	-0.016	36.580	0.006	0.006	0.000	0.000	0.000	0.000
75	A	214	ALA	0	0.003	0.012	34.500	0.005	0.005	0.000	0.000	0.000	0.000
76	A	215	LEU	0	-0.031	-0.032	33.116	0.007	0.007	0.000	0.000	0.000	0.000
77	A	216	ARG	1	0.868	0.930	36.640	0.013	0.013	0.000	0.000	0.000	0.000
78	A	217	ALA	0	-0.052	-0.012	39.528	0.003	0.003	0.000	0.000	0.000	0.000
79	A	218	GLU	-1	-0.958	-0.987	36.722	0.015	0.015	0.000	0.000	0.000	0.000
80	A	219	GLY	0	-0.043	-0.004	39.955	0.005	0.005	0.000	0.000	0.000	0.000
81	A	220	TYR	0	-0.071	-0.025	36.582	0.005	0.005	0.000	0.000	0.000	0.000
82	A	221	TRP	0	-0.003	-0.009	38.155	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	222	ALA	0	0.032	-0.001	36.558	0.003	0.003	0.000	0.000	0.000	0.000
84	A	223	ASP	-1	-0.820	-0.893	37.545	-0.017	-0.017	0.000	0.000	0.000	0.000
85	A	224	PHE	0	0.008	-0.020	35.295	0.002	0.002	0.000	0.000	0.000	0.000
86	A	225	ILE	0	-0.055	-0.013	36.355	0.002	0.002	0.000	0.000	0.000	0.000
87	A	226	ASP	-1	-0.774	-0.873	36.413	-0.058	-0.058	0.000	0.000	0.000	0.000
88	A	227	PRO	0	-0.020	-0.022	34.067	0.003	0.003	0.000	0.000	0.000	0.000
89	A	228	SER	0	-0.045	-0.015	36.530	0.001	0.001	0.000	0.000	0.000	0.000
90	A	229	SER	0	-0.001	0.003	39.421	0.004	0.004	0.000	0.000	0.000	0.000
91	A	230	GLY	0	0.020	0.013	40.292	0.002	0.002	0.000	0.000	0.000	0.000
92	A	231	VAL	0	-0.091	-0.050	41.376	0.005	0.005	0.000	0.000	0.000	0.000
93	A	232	ALA	0	-0.046	-0.028	40.994	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	233	PHE	0	0.046	0.024	40.206	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	234	PHE	0	-0.065	-0.047	39.544	0.001	0.001	0.000	0.000	0.000	0.000
96	A	235	GLY	0	-0.053	-0.017	43.939	0.002	0.002	0.000	0.000	0.000	0.000
97	A	236	PRO	0	0.019	0.006	45.630	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	246	ASP	-1	-0.799	-0.904	34.161	-0.030	-0.030	0.000	0.000	0.000	0.000
99	A	247	GLU	-1	-0.834	-0.900	33.944	0.009	0.009	0.000	0.000	0.000	0.000
100	A	248	ARG	1	0.891	0.928	33.123	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	249	TYR	0	-0.006	-0.036	29.009	0.008	0.008	0.000	0.000	0.000	0.000
102	A	250	ARG	1	0.861	0.938	28.519	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	251	HIS	0	-0.032	-0.028	28.152	0.006	0.006	0.000	0.000	0.000	0.000
104	A	252	LEU	0	-0.090	-0.049	27.686	0.011	0.011	0.000	0.000	0.000	0.000
105	A	253	GLY	0	0.003	0.025	23.892	0.000	0.000	0.000	0.000	0.000	0.000
106	A	254	PHE	0	-0.017	-0.004	23.390	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	255	SER	0	-0.035	-0.009	25.262	0.016	0.016	0.000	0.000	0.000	0.000
108	A	256	VAL	0	-0.001	-0.020	26.706	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	257	ASP	-1	-0.913	-0.939	30.076	-0.035	-0.035	0.000	0.000	0.000	0.000
110	A	258	ASP	-1	-0.865	-0.962	32.631	-0.021	-0.021	0.000	0.000	0.000	0.000
111	A	259	LEU	0	-0.036	-0.014	34.744	0.000	0.000	0.000	0.000	0.000	0.000
112	A	260	GLY	0	-0.014	0.004	38.102	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	261	CYS	0	-0.071	-0.035	40.654	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	262	CYS	0	0.005	0.002	37.051	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	263	LYS	1	0.893	0.951	34.880	0.020	0.020	0.000	0.000	0.000	0.000
116	A	264	VAL	0	0.013	0.011	29.619	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	265	ILE	0	-0.006	0.002	27.038	0.010	0.010	0.000	0.000	0.000	0.000
118	A	266	ARG	1	0.937	0.994	19.778	0.124	0.124	0.000	0.000	0.000	0.000
119	A	267	HIS	0	0.040	0.006	18.214	0.008	0.008	0.000	0.000	0.000	0.000
120	A	268	SER	0	-0.052	-0.050	17.898	-0.028	-0.028	0.000	0.000	0.000	0.000
121	A	269	LEU	0	-0.011	0.009	14.074	-0.018	-0.018	0.000	0.000	0.000	0.000
122	A	270	TRP	0	0.006	-0.019	16.865	-0.021	-0.021	0.000	0.000	0.000	0.000
123	A	271	GLY	0	0.009	-0.001	20.119	0.003	0.003	0.000	0.000	0.000	0.000
124	A	272	THR	0	0.030	-0.003	22.585	0.012	0.012	0.000	0.000	0.000	0.000
125	A	273	HIS	0	-0.077	-0.001	23.681	0.002	0.002	0.000	0.000	0.000	0.000
126	A	274	VAL	0	0.012	-0.019	23.205	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	275	VAL	0	0.012	0.024	25.939	0.013	0.013	0.000	0.000	0.000	0.000
128	A	276	VAL	0	-0.011	-0.017	26.547	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	277	GLY	0	0.057	0.043	28.857	0.005	0.005	0.000	0.000	0.000	0.000
130	A	278	SER	0	-0.063	-0.030	29.693	0.002	0.002	0.000	0.000	0.000	0.000
131	A	279	ILE	0	0.045	0.033	30.539	0.000	0.000	0.000	0.000	0.000	0.000
132	A	280	PHE	0	-0.044	-0.028	32.369	0.008	0.008	0.000	0.000	0.000	0.000
133	A	281	THR	0	0.061	0.012	33.225	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	282	ASN	0	0.010	0.002	35.403	0.004	0.004	0.000	0.000	0.000	0.000
135	A	283	ALA	0	0.036	0.040	33.860	0.007	0.007	0.000	0.000	0.000	0.000
136	A	284	THR	0	-0.036	-0.036	32.540	0.000	0.000	0.000	0.000	0.000	0.000
137	A	285	ALA	0	0.061	0.022	27.040	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	286	ASP	-1	-0.908	-0.950	28.225	0.121	0.121	0.000	0.000	0.000	0.000
139	A	287	SER	0	-0.038	-0.020	30.328	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	288	SER	0	0.039	-0.007	30.292	0.003	0.003	0.000	0.000	0.000	0.000
141	A	289	ILE	0	0.036	0.031	30.142	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	290	MET	0	0.050	0.026	28.854	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	291	ARG	1	0.925	0.974	26.112	-0.105	-0.105	0.000	0.000	0.000	0.000
144	A	292	LYS	1	0.936	0.964	25.319	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	293	LEU	0	-0.005	0.002	25.612	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	294	SER	0	-0.074	-0.033	22.717	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	295	GLY	0	0.029	0.027	20.981	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	296	ASN	0	-0.060	-0.024	21.099	-0.018	-0.018	0.000	0.000	0.000	0.000

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