FMO DATABASE

FMODB ID: VR261

Calculation Name: 5A4R-A-Xray323

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: 2021-09-07

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	153
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1345465.859392
FMO2-HF: Nuclear repulsion	1285514.638686
FMO2-HF: Total energy	-59951.220706
FMO2-MP2: Total energy	-60122.393639

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:131:ACE )

Summations of interaction energy for fragment #1(A:131: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.
0.837	2.67	-0.002	-0.806	-1.025	-0.002

Interaction energy analysis for fragmet #1(A:131:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : 0.000

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	133	GLU	-1	-0.945	-0.948	3.786	0.361	2.194	-0.002	-0.806	-1.025	-0.002
4	A	134	ILE	0	-0.040	-0.025	5.483	0.093	0.093	0.000	0.000	0.000	0.000
5	A	135	ASN	0	0.014	0.014	7.503	0.077	0.077	0.000	0.000	0.000	0.000
6	A	136	SER	0	0.005	-0.015	10.186	-0.049	-0.049	0.000	0.000	0.000	0.000
7	A	137	ALA	0	0.028	0.007	12.751	0.020	0.020	0.000	0.000	0.000	0.000
8	A	138	GLU	-1	-0.810	-0.906	14.000	-0.025	-0.025	0.000	0.000	0.000	0.000
9	A	139	THR	0	-0.039	-0.019	11.327	0.032	0.032	0.000	0.000	0.000	0.000
10	A	140	TYR	0	-0.061	-0.028	6.955	0.051	0.051	0.000	0.000	0.000	0.000
11	A	141	PHE	0	-0.105	-0.054	11.900	0.017	0.017	0.000	0.000	0.000	0.000
12	A	142	GLU	-1	-0.953	-0.961	15.050	0.072	0.072	0.000	0.000	0.000	0.000
13	A	143	SER	0	-0.043	-0.020	14.105	0.020	0.020	0.000	0.000	0.000	0.000
14	A	144	ALA	0	0.045	0.027	15.221	-0.020	-0.020	0.000	0.000	0.000	0.000
15	A	145	LYS	1	0.918	0.954	17.269	-0.102	-0.102	0.000	0.000	0.000	0.000
16	A	146	VAL	0	0.005	-0.004	20.076	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	147	GLU	-1	-0.891	-0.932	17.473	0.159	0.159	0.000	0.000	0.000	0.000
18	A	148	CYS	0	-0.037	-0.012	20.635	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	149	ALA	0	0.045	0.036	21.959	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	150	ILE	0	0.009	-0.005	23.353	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	151	GLN	0	0.003	0.000	25.422	0.002	0.002	0.000	0.000	0.000	0.000
22	A	152	THR	0	0.023	-0.006	27.530	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	153	CYS	0	-0.062	-0.030	30.398	0.005	0.005	0.000	0.000	0.000	0.000
24	A	154	PRO	0	-0.047	-0.001	30.385	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	155	GLU	-1	-0.853	-0.926	33.164	0.029	0.029	0.000	0.000	0.000	0.000
26	A	156	LEU	0	-0.026	-0.018	36.588	0.001	0.001	0.000	0.000	0.000	0.000
27	A	157	LEU	0	0.022	-0.001	39.308	0.000	0.000	0.000	0.000	0.000	0.000
28	A	158	ARG	1	0.895	0.959	41.634	-0.023	-0.023	0.000	0.000	0.000	0.000
29	A	159	ARG	1	0.921	0.965	36.337	-0.036	-0.036	0.000	0.000	0.000	0.000
30	A	160	NME	0	0.078	0.056	43.586	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	167	ACE	0	-0.015	-0.031	46.685	0.000	0.000	0.000	0.000	0.000	0.000
32	A	168	VAL	0	-0.009	-0.011	44.524	0.000	0.000	0.000	0.000	0.000	0.000
33	A	169	ALA	0	0.024	0.023	43.118	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	170	ASN	0	-0.069	-0.027	43.445	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	171	SER	0	0.095	0.046	41.157	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	172	LYS	1	0.941	0.972	34.418	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	173	LEU	0	-0.030	-0.018	36.069	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	174	MET	0	-0.049	-0.013	28.972	0.001	0.001	0.000	0.000	0.000	0.000
39	A	175	ILE	0	-0.013	-0.019	30.273	0.000	0.000	0.000	0.000	0.000	0.000
40	A	176	LEU	0	0.023	0.017	26.485	0.001	0.001	0.000	0.000	0.000	0.000
41	A	177	THR	0	-0.060	-0.025	25.765	0.002	0.002	0.000	0.000	0.000	0.000
42	A	178	VAL	0	0.047	0.013	25.422	0.002	0.002	0.000	0.000	0.000	0.000
43	A	179	THR	0	0.030	0.016	22.068	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	180	GLN	0	-0.031	-0.025	22.980	0.002	0.002	0.000	0.000	0.000	0.000
45	A	181	LYS	1	0.936	0.975	17.356	-0.199	-0.199	0.000	0.000	0.000	0.000
46	A	182	THR	0	-0.074	-0.041	22.290	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	183	GLU	-1	-0.951	-0.998	23.530	0.142	0.142	0.000	0.000	0.000	0.000
48	A	184	ASN	0	-0.029	-0.005	25.241	0.005	0.005	0.000	0.000	0.000	0.000
49	A	185	ASP	-1	-0.790	-0.887	26.698	0.121	0.121	0.000	0.000	0.000	0.000
50	A	186	MET	0	-0.044	-0.010	27.611	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	187	THR	0	-0.096	-0.061	28.819	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	188	VAL	0	-0.030	-0.006	30.870	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	189	TRP	0	-0.037	-0.016	33.104	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	190	SER	0	0.048	0.004	34.025	0.000	0.000	0.000	0.000	0.000	0.000
55	A	191	GLU	-1	-0.880	-0.945	36.736	0.053	0.053	0.000	0.000	0.000	0.000
56	A	192	GLU	-1	-0.956	-0.973	32.450	0.078	0.078	0.000	0.000	0.000	0.000
57	A	193	VAL	0	-0.006	0.003	31.160	0.002	0.002	0.000	0.000	0.000	0.000
58	A	194	GLU	-1	-0.835	-0.929	33.106	0.061	0.061	0.000	0.000	0.000	0.000
59	A	195	VAL	0	0.010	0.012	34.633	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	196	GLU	-1	-0.779	-0.891	27.552	0.094	0.094	0.000	0.000	0.000	0.000
61	A	197	ARG	1	0.859	0.925	31.746	-0.070	-0.070	0.000	0.000	0.000	0.000
62	A	198	GLU	-1	-0.953	-0.968	32.851	0.041	0.041	0.000	0.000	0.000	0.000
63	A	199	VAL	0	-0.008	-0.009	31.258	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	200	LEU	0	-0.055	-0.038	27.294	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	201	LEU	0	0.022	0.025	30.907	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	202	GLU	-1	-0.928	-0.963	33.688	0.034	0.034	0.000	0.000	0.000	0.000
67	A	203	LYS	1	0.969	0.983	27.824	-0.064	-0.064	0.000	0.000	0.000	0.000
68	A	204	PHE	0	-0.059	-0.013	29.914	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	205	ILE	0	-0.007	-0.005	31.816	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	206	SER	0	-0.021	-0.001	34.030	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	207	GLY	0	0.088	0.035	31.356	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	208	ALA	0	-0.003	-0.006	32.381	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	209	LYS	1	0.923	0.962	33.696	-0.028	-0.028	0.000	0.000	0.000	0.000
74	A	210	GLU	-1	-0.941	-0.958	33.626	0.019	0.019	0.000	0.000	0.000	0.000
75	A	211	ILE	0	-0.005	0.000	29.427	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	212	CYS	0	-0.057	-0.024	33.900	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	213	TYR	0	-0.015	-0.019	36.972	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	214	ALA	0	0.006	0.014	35.130	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	215	LEU	0	-0.025	-0.029	33.681	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	216	ARG	1	0.863	0.927	37.329	-0.018	-0.018	0.000	0.000	0.000	0.000
81	A	217	ALA	0	-0.053	-0.013	40.308	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	218	GLU	-1	-0.952	-0.983	37.706	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	219	GLY	0	-0.048	-0.007	40.872	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	220	TYR	0	-0.073	-0.025	37.735	0.000	0.000	0.000	0.000	0.000	0.000
85	A	221	TRP	0	-0.003	-0.010	38.600	0.001	0.001	0.000	0.000	0.000	0.000
86	A	222	ALA	0	0.037	0.002	36.966	0.000	0.000	0.000	0.000	0.000	0.000
87	A	223	ASP	-1	-0.817	-0.890	37.832	0.024	0.024	0.000	0.000	0.000	0.000
88	A	224	PHE	0	0.008	-0.019	35.240	0.001	0.001	0.000	0.000	0.000	0.000
89	A	225	ILE	0	-0.069	-0.022	36.219	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	226	ASP	-1	-0.774	-0.872	36.122	0.042	0.042	0.000	0.000	0.000	0.000
91	A	227	PRO	0	-0.011	-0.018	33.560	0.000	0.000	0.000	0.000	0.000	0.000
92	A	228	SER	0	-0.046	-0.014	35.980	0.001	0.001	0.000	0.000	0.000	0.000
93	A	229	SER	0	-0.004	0.001	38.741	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	230	GLY	0	0.018	0.011	39.819	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	231	VAL	0	-0.100	-0.054	40.899	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	232	ALA	0	-0.037	-0.024	40.852	0.002	0.002	0.000	0.000	0.000	0.000
97	A	233	PHE	0	0.036	0.022	40.121	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	234	PHE	0	-0.061	-0.045	39.756	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	235	GLY	0	-0.046	-0.016	44.008	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	236	PRO	0	0.028	0.010	45.569	0.001	0.001	0.000	0.000	0.000	0.000
101	A	237	NME	0	-0.004	-0.004	46.506	0.001	0.001	0.000	0.000	0.000	0.000
102	A	245	ACE	0	-0.009	-0.015	37.855	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	246	ASP	-1	-0.838	-0.926	33.316	0.061	0.061	0.000	0.000	0.000	0.000
104	A	247	GLU	-1	-0.791	-0.872	32.900	0.053	0.053	0.000	0.000	0.000	0.000
105	A	248	ARG	1	0.873	0.922	32.936	-0.042	-0.042	0.000	0.000	0.000	0.000
106	A	249	TYR	0	0.003	-0.030	28.293	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	250	ARG	1	0.854	0.936	27.741	-0.064	-0.064	0.000	0.000	0.000	0.000
108	A	251	HIS	0	-0.037	-0.030	27.559	0.003	0.003	0.000	0.000	0.000	0.000
109	A	252	LEU	0	-0.082	-0.043	27.501	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	253	GLY	0	0.003	0.025	23.493	0.002	0.002	0.000	0.000	0.000	0.000
111	A	254	PHE	0	-0.016	-0.004	22.553	0.014	0.014	0.000	0.000	0.000	0.000
112	A	255	SER	0	-0.040	-0.012	23.917	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	256	VAL	0	0.010	-0.015	25.399	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	257	ASP	-1	-0.921	-0.943	28.410	0.099	0.099	0.000	0.000	0.000	0.000
115	A	258	ASP	-1	-0.858	-0.963	31.111	0.055	0.055	0.000	0.000	0.000	0.000
116	A	259	LEU	0	-0.036	-0.014	33.059	0.000	0.000	0.000	0.000	0.000	0.000
117	A	260	GLY	0	-0.016	0.003	36.516	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	261	CYS	0	-0.074	-0.036	39.286	0.001	0.001	0.000	0.000	0.000	0.000
119	A	262	CYS	0	0.005	0.002	35.743	0.000	0.000	0.000	0.000	0.000	0.000
120	A	263	LYS	1	0.880	0.949	33.740	-0.055	-0.055	0.000	0.000	0.000	0.000
121	A	264	VAL	0	0.014	0.010	28.241	0.001	0.001	0.000	0.000	0.000	0.000
122	A	265	ILE	0	0.001	0.005	26.120	0.001	0.001	0.000	0.000	0.000	0.000
123	A	266	ARG	1	0.934	0.991	18.020	-0.213	-0.213	0.000	0.000	0.000	0.000
124	A	267	HIS	0	0.044	0.008	17.529	0.009	0.009	0.000	0.000	0.000	0.000
125	A	268	SER	0	-0.054	-0.050	16.598	0.011	0.011	0.000	0.000	0.000	0.000
126	A	269	LEU	0	-0.011	0.009	12.974	0.038	0.038	0.000	0.000	0.000	0.000
127	A	270	TRP	0	0.005	-0.020	15.888	0.012	0.012	0.000	0.000	0.000	0.000
128	A	271	GLY	0	0.008	-0.001	18.902	-0.014	-0.014	0.000	0.000	0.000	0.000
129	A	272	THR	0	0.032	-0.003	21.255	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	273	HIS	0	-0.079	-0.001	22.335	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	274	VAL	0	0.012	-0.019	22.312	0.008	0.008	0.000	0.000	0.000	0.000
132	A	275	VAL	0	0.011	0.023	24.943	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	276	VAL	0	-0.010	-0.016	25.907	0.002	0.002	0.000	0.000	0.000	0.000
134	A	277	GLY	0	0.055	0.041	28.283	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	278	SER	0	-0.065	-0.030	29.473	0.003	0.003	0.000	0.000	0.000	0.000
136	A	279	ILE	0	0.043	0.031	30.696	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	280	PHE	0	-0.029	-0.019	32.575	0.001	0.001	0.000	0.000	0.000	0.000
138	A	281	THR	0	0.064	0.012	33.821	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	282	ASN	0	0.009	0.001	36.233	0.001	0.001	0.000	0.000	0.000	0.000
140	A	283	ALA	0	0.035	0.040	34.866	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	284	THR	0	-0.042	-0.040	34.151	0.002	0.002	0.000	0.000	0.000	0.000
142	A	285	ALA	0	0.060	0.022	28.977	0.000	0.000	0.000	0.000	0.000	0.000
143	A	286	ASP	-1	-0.907	-0.949	30.252	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	287	SER	0	-0.046	-0.024	32.607	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	288	SER	0	0.046	-0.003	31.969	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	289	ILE	0	0.031	0.028	31.417	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	290	MET	0	0.020	0.005	29.769	0.002	0.002	0.000	0.000	0.000	0.000
148	A	291	ARG	1	0.928	0.984	27.613	0.018	0.018	0.000	0.000	0.000	0.000
149	A	292	LYS	1	0.984	0.986	26.518	0.015	0.015	0.000	0.000	0.000	0.000
150	A	293	LEU	0	-0.034	-0.013	26.580	0.002	0.002	0.000	0.000	0.000	0.000
151	A	294	SER	0	-0.047	-0.026	23.766	0.006	0.006	0.000	0.000	0.000	0.000
152	A	295	GLY	0	-0.042	-0.009	21.990	0.002	0.002	0.000	0.000	0.000	0.000
153	A	296	ASN	-1	-0.986	-0.981	22.485	-0.035	-0.035	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:131:ACE )