FMO DATABASE

FMODB ID: 7GJ2K

Calculation Name: 4G29-A-Xray321

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4G29

Chain ID: A

ChEMBL ID:

UniProt ID: Q8ZQ79

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	171
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1830423.959906
FMO2-HF: Nuclear repulsion	1761481.450529
FMO2-HF: Total energy	-68942.509377
FMO2-MP2: Total energy	-69141.40165

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:144:ACE )

Summations of interaction energy for fragment #1(A:144: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.
0.352	1.202	-0.004	-0.394	-0.451	0

Interaction energy analysis for fragmet #1(A:144:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.009

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].
3	A	146	TYR	0	-0.028	-0.031	3.891	0.658	1.479	-0.004	-0.389	-0.428
4	A	147	ASN	0	0.008	-0.015	7.223	0.020	0.020	0.000	0.000	0.000
5	A	148	LEU	0	-0.023	-0.015	10.429	0.080	0.080	0.000	0.000	0.000
6	A	149	THR	0	0.008	0.005	12.090	-0.069	-0.069	0.000	0.000	0.000
7	A	150	SER	0	0.003	-0.012	13.597	0.048	0.048	0.000	0.000	0.000
8	A	151	ASP	-1	-0.958	-0.958	15.611	-0.330	-0.330	0.000	0.000	0.000
9	A	152	ILE	0	-0.026	-0.010	18.049	0.039	0.039	0.000	0.000	0.000
10	A	153	ASP	-1	-0.827	-0.922	18.432	-0.197	-0.197	0.000	0.000	0.000
11	A	154	ALA	0	-0.001	-0.007	16.011	0.022	0.022	0.000	0.000	0.000
12	A	155	ALA	0	-0.001	-0.004	15.718	0.019	0.019	0.000	0.000	0.000
13	A	156	ALA	0	0.041	0.028	17.352	0.026	0.026	0.000	0.000	0.000
14	A	157	TYR	0	0.028	0.000	20.668	0.014	0.014	0.000	0.000	0.000
15	A	158	LEU	0	-0.026	-0.015	16.333	0.018	0.018	0.000	0.000	0.000
16	A	159	GLU	-1	-0.937	-0.975	19.495	-0.055	-0.055	0.000	0.000	0.000
17	A	160	GLU	-1	-0.847	-0.904	21.954	-0.072	-0.072	0.000	0.000	0.000
18	A	161	LEU	0	-0.028	-0.020	22.018	0.010	0.010	0.000	0.000	0.000
19	A	162	LYS	1	0.915	0.947	18.637	0.062	0.062	0.000	0.000	0.000
20	A	163	GLN	0	0.011	0.023	24.372	0.010	0.010	0.000	0.000	0.000
21	A	164	ASN	0	-0.003	0.014	27.466	0.008	0.008	0.000	0.000	0.000
22	A	165	PRO	0	0.045	0.013	28.165	0.001	0.001	0.000	0.000	0.000
23	A	166	ILE	0	-0.006	0.000	29.289	0.004	0.004	0.000	0.000	0.000
24	A	167	ILE	0	0.004	-0.013	24.698	0.003	0.003	0.000	0.000	0.000
25	A	168	ASN	0	0.024	0.011	23.972	-0.003	-0.003	0.000	0.000	0.000
26	A	169	ASN	0	-0.007	-0.006	24.469	0.008	0.008	0.000	0.000	0.000
27	A	170	LYS	1	0.880	0.938	25.783	0.028	0.028	0.000	0.000	0.000
28	A	171	ILE	0	0.014	0.011	19.598	0.001	0.001	0.000	0.000	0.000
29	A	172	MET	0	-0.054	-0.012	20.793	0.008	0.008	0.000	0.000	0.000
30	A	173	ASN	0	-0.078	-0.035	22.337	0.017	0.017	0.000	0.000	0.000
31	A	174	PRO	0	0.045	0.030	19.789	-0.004	-0.004	0.000	0.000	0.000
32	A	175	VAL	0	-0.008	-0.014	22.651	-0.004	-0.004	0.000	0.000	0.000
33	A	176	GLY	0	-0.007	-0.001	24.412	0.000	0.000	0.000	0.000	0.000
34	A	177	GLN	0	0.011	0.001	24.983	-0.007	-0.007	0.000	0.000	0.000
35	A	178	CYS	0	-0.056	0.010	23.229	-0.002	-0.002	0.000	0.000	0.000
36	A	179	GLU	-1	-0.860	-0.939	25.136	-0.029	-0.029	0.000	0.000	0.000
37	A	180	SER	0	-0.054	-0.021	28.646	-0.003	-0.003	0.000	0.000	0.000
38	A	181	LEU	0	0.002	-0.005	23.722	-0.001	-0.001	0.000	0.000	0.000
39	A	182	MET	0	-0.012	0.016	26.920	-0.009	-0.009	0.000	0.000	0.000
40	A	183	THR	0	0.039	0.008	28.214	-0.005	-0.005	0.000	0.000	0.000
41	A	184	PRO	0	-0.018	-0.007	28.830	-0.003	-0.003	0.000	0.000	0.000
42	A	185	VAL	0	0.047	0.029	23.793	-0.003	-0.003	0.000	0.000	0.000
43	A	186	SER	0	0.043	0.026	26.946	-0.008	-0.008	0.000	0.000	0.000
44	A	187	ASN	0	-0.075	-0.041	29.059	-0.003	-0.003	0.000	0.000	0.000
45	A	188	PHE	0	0.001	0.010	24.353	-0.001	-0.001	0.000	0.000	0.000
46	A	189	MET	0	-0.004	0.002	24.049	-0.002	-0.002	0.000	0.000	0.000
47	A	190	ASN	0	-0.005	-0.003	27.582	-0.003	-0.003	0.000	0.000	0.000
48	A	191	GLU	-1	-0.975	-0.983	31.187	-0.067	-0.067	0.000	0.000	0.000
49	A	192	LYS	1	0.839	0.920	26.339	0.081	0.081	0.000	0.000	0.000
50	A	193	GLY	0	-0.043	-0.023	28.925	-0.006	-0.006	0.000	0.000	0.000
51	A	194	PHE	0	-0.101	-0.034	22.924	-0.008	-0.008	0.000	0.000	0.000
52	A	195	ASP	-1	-0.817	-0.916	28.477	-0.083	-0.083	0.000	0.000	0.000
53	A	196	ASN	0	-0.021	-0.023	29.234	-0.002	-0.002	0.000	0.000	0.000
54	A	197	ILE	0	0.030	0.022	28.115	-0.007	-0.007	0.000	0.000	0.000
55	A	198	ARG	1	0.737	0.845	26.243	0.114	0.114	0.000	0.000	0.000
56	A	199	TYR	0	-0.043	-0.032	27.093	-0.005	-0.005	0.000	0.000	0.000
57	A	200	ARG	1	0.841	0.902	20.452	0.129	0.129	0.000	0.000	0.000
58	A	201	GLY	0	0.035	0.023	25.027	0.002	0.002	0.000	0.000	0.000
59	A	202	ILE	0	-0.041	-0.028	20.628	-0.006	-0.006	0.000	0.000	0.000
60	A	203	PHE	0	0.024	0.005	24.318	0.007	0.007	0.000	0.000	0.000
61	A	204	ILE	0	-0.063	-0.041	19.628	-0.006	-0.006	0.000	0.000	0.000
62	A	205	TRP	0	0.025	0.014	22.794	0.007	0.007	0.000	0.000	0.000
63	A	206	ASP	-1	-0.846	-0.923	22.396	0.038	0.038	0.000	0.000	0.000
64	A	207	LYS	1	0.885	0.933	24.314	-0.025	-0.025	0.000	0.000	0.000
65	A	208	PRO	0	0.003	-0.007	27.549	-0.003	-0.003	0.000	0.000	0.000
66	A	209	THR	0	-0.018	-0.012	30.649	-0.001	-0.001	0.000	0.000	0.000
67	A	210	GLU	-1	-0.890	-0.938	27.079	0.017	0.017	0.000	0.000	0.000
68	A	211	GLU	-1	-0.894	-0.953	31.055	0.010	0.010	0.000	0.000	0.000
69	A	212	ILE	0	-0.007	-0.008	30.662	-0.003	-0.003	0.000	0.000	0.000
70	A	213	PRO	0	-0.034	0.022	27.287	0.003	0.003	0.000	0.000	0.000
71	A	214	THR	0	0.032	0.001	22.880	0.002	0.002	0.000	0.000	0.000
72	A	215	ASN	0	-0.030	-0.011	25.045	-0.003	-0.003	0.000	0.000	0.000
73	A	216	HIS	0	-0.036	-0.051	19.396	0.017	0.017	0.000	0.000	0.000
74	A	217	PHE	0	0.028	-0.005	23.331	-0.004	-0.004	0.000	0.000	0.000
75	A	218	ALA	0	-0.032	0.000	20.715	-0.003	-0.003	0.000	0.000	0.000
76	A	219	VAL	0	-0.021	-0.012	22.620	0.008	0.008	0.000	0.000	0.000
77	A	220	VAL	0	-0.012	-0.004	22.711	-0.017	-0.017	0.000	0.000	0.000
78	A	221	GLY	0	0.021	0.003	23.877	0.015	0.015	0.000	0.000	0.000
79	A	222	ASN	0	-0.014	-0.002	24.421	-0.025	-0.025	0.000	0.000	0.000
80	A	223	LYS	1	0.951	0.974	24.339	0.131	0.131	0.000	0.000	0.000
81	A	224	GLU	-1	-0.951	-0.981	25.260	-0.151	-0.151	0.000	0.000	0.000
82	A	225	GLY	0	-0.038	-0.012	26.753	-0.005	-0.005	0.000	0.000	0.000
83	A	226	LYS	1	0.934	0.979	20.934	0.192	0.192	0.000	0.000	0.000
84	A	227	ASP	-1	-0.768	-0.863	22.691	-0.124	-0.124	0.000	0.000	0.000
85	A	228	TYR	0	-0.024	-0.020	18.415	-0.021	-0.021	0.000	0.000	0.000
86	A	229	VAL	0	-0.029	-0.016	18.068	0.025	0.025	0.000	0.000	0.000
87	A	230	PHE	0	0.034	0.017	18.282	-0.025	-0.025	0.000	0.000	0.000
88	A	231	ASP	-1	-0.734	-0.854	17.128	-0.086	-0.086	0.000	0.000	0.000
89	A	232	VAL	0	0.046	0.013	17.498	-0.001	-0.001	0.000	0.000	0.000
90	A	233	SER	0	0.054	0.017	19.432	0.016	0.016	0.000	0.000	0.000
91	A	234	ALA	0	0.031	0.031	15.237	0.016	0.016	0.000	0.000	0.000
92	A	235	HIS	0	0.001	-0.010	14.845	0.006	0.006	0.000	0.000	0.000
93	A	236	GLN	0	-0.028	-0.020	16.193	0.032	0.032	0.000	0.000	0.000
94	A	237	PHE	0	-0.031	-0.031	16.496	0.015	0.015	0.000	0.000	0.000
95	A	238	GLU	-1	-0.942	-0.948	13.249	0.181	0.181	0.000	0.000	0.000
96	A	239	ASN	0	-0.017	-0.022	15.414	0.048	0.048	0.000	0.000	0.000
97	A	240	ARG	1	0.919	0.957	17.773	-0.042	-0.042	0.000	0.000	0.000
98	A	241	GLY	0	0.005	0.007	16.758	-0.012	-0.012	0.000	0.000	0.000
99	A	242	MET	0	-0.038	-0.032	13.713	-0.009	-0.009	0.000	0.000	0.000
100	A	243	SER	0	0.074	0.050	10.527	-0.028	-0.028	0.000	0.000	0.000
101	A	244	ASN	0	-0.059	-0.044	7.603	0.161	0.161	0.000	0.000	0.000
102	A	245	LEU	0	-0.061	-0.024	9.072	-0.086	-0.086	0.000	0.000	0.000
103	A	246	ASN	0	0.064	0.030	7.767	-0.109	-0.109	0.000	0.000	0.000
104	A	247	GLY	0	0.017	0.003	11.901	0.011	0.011	0.000	0.000	0.000
105	A	248	PRO	0	-0.051	-0.006	13.694	-0.023	-0.023	0.000	0.000	0.000
106	A	249	LEU	0	-0.045	-0.022	11.623	-0.042	-0.042	0.000	0.000	0.000
107	A	250	ILE	0	-0.009	0.004	14.656	0.034	0.034	0.000	0.000	0.000
108	A	251	LEU	0	-0.040	-0.006	11.225	-0.049	-0.049	0.000	0.000	0.000
109	A	252	SER	0	0.121	0.057	15.258	0.057	0.057	0.000	0.000	0.000
110	A	253	ALA	0	0.007	-0.011	16.220	-0.013	-0.013	0.000	0.000	0.000
111	A	254	ASP	-1	-0.867	-0.931	16.186	-0.240	-0.240	0.000	0.000	0.000
112	A	255	GLU	-1	-0.784	-0.874	12.013	-0.593	-0.593	0.000	0.000	0.000
113	A	256	TRP	0	-0.027	-0.022	12.126	-0.029	-0.029	0.000	0.000	0.000
114	A	257	VAL	0	0.010	-0.004	13.960	0.025	0.025	0.000	0.000	0.000
115	A	258	CYS	0	-0.068	-0.033	10.539	0.034	0.034	0.000	0.000	0.000
116	A	259	LYS	1	0.933	0.976	6.207	0.572	0.572	0.000	0.000	0.000
117	A	260	TYR	0	-0.033	-0.050	10.494	0.099	0.099	0.000	0.000	0.000
118	A	261	ARG	1	0.872	0.916	12.812	0.213	0.213	0.000	0.000	0.000
119	A	262	MET	0	-0.043	-0.009	4.441	-0.053	-0.024	0.000	-0.005	-0.023
120	A	263	ALA	0	0.009	0.018	9.688	0.130	0.130	0.000	0.000	0.000
121	A	264	THR	0	0.031	0.015	11.306	0.057	0.057	0.000	0.000	0.000
122	A	265	ARG	1	0.873	0.949	8.589	-0.145	-0.145	0.000	0.000	0.000
123	A	266	ARG	1	0.878	0.921	14.450	-0.107	-0.107	0.000	0.000	0.000
124	A	267	LYS	1	0.882	0.956	18.194	-0.052	-0.052	0.000	0.000	0.000
125	A	268	LEU	0	-0.047	0.009	19.713	-0.011	-0.011	0.000	0.000	0.000
126	A	269	ILE	0	0.007	0.014	17.196	0.003	0.003	0.000	0.000	0.000
127	A	270	TYR	0	0.024	0.012	21.286	-0.008	-0.008	0.000	0.000	0.000
128	A	271	TYR	0	0.043	0.017	21.156	-0.001	-0.001	0.000	0.000	0.000
129	A	272	THR	0	0.000	0.018	24.957	0.002	0.002	0.000	0.000	0.000
130	A	273	ASP	-1	-0.778	-0.850	25.570	-0.101	-0.101	0.000	0.000	0.000
131	A	274	PHE	0	0.000	-0.004	28.282	0.005	0.005	0.000	0.000	0.000
132	A	275	SER	0	0.043	0.019	30.986	-0.003	-0.003	0.000	0.000	0.000
133	A	276	ASN	0	0.056	0.042	33.563	0.002	0.002	0.000	0.000	0.000
134	A	277	SER	0	0.064	0.022	31.559	0.001	0.001	0.000	0.000	0.000
135	A	278	SER	0	-0.025	-0.020	32.605	0.002	0.002	0.000	0.000	0.000
136	A	279	ILE	0	-0.002	-0.012	34.706	0.002	0.002	0.000	0.000	0.000
137	A	280	ALA	0	-0.005	-0.003	29.603	0.001	0.001	0.000	0.000	0.000
138	A	281	ALA	0	0.022	0.001	31.219	0.001	0.001	0.000	0.000	0.000
139	A	282	ASN	0	-0.012	-0.007	32.211	0.005	0.005	0.000	0.000	0.000
140	A	283	ALA	0	-0.050	-0.010	32.420	0.002	0.002	0.000	0.000	0.000
141	A	284	TYR	0	-0.077	-0.063	27.102	0.000	0.000	0.000	0.000	0.000
142	A	285	ASP	-1	-0.788	-0.889	30.042	-0.014	-0.014	0.000	0.000	0.000
143	A	286	ALA	0	-0.008	-0.017	31.171	0.001	0.001	0.000	0.000	0.000
144	A	287	LEU	0	-0.018	-0.009	32.455	0.004	0.004	0.000	0.000	0.000
145	A	288	PRO	0	-0.019	-0.014	34.460	-0.001	-0.001	0.000	0.000	0.000
146	A	289	ARG	1	0.804	0.908	31.801	0.015	0.015	0.000	0.000	0.000
147	A	290	GLU	-1	-0.825	-0.903	34.281	0.000	0.000	0.000	0.000	0.000
148	A	291	LEU	0	-0.028	-0.012	28.912	-0.002	-0.002	0.000	0.000	0.000
149	A	292	GLU	-1	-1.013	-1.021	32.737	-0.004	-0.004	0.000	0.000	0.000
150	A	293	SER	0	-0.032	-0.013	35.180	-0.002	-0.002	0.000	0.000	0.000
151	A	294	GLU	-1	-0.866	-0.915	32.471	-0.021	-0.021	0.000	0.000	0.000
152	A	295	SER	0	-0.016	-0.014	34.547	-0.002	-0.002	0.000	0.000	0.000
153	A	296	MET	0	-0.014	-0.018	30.086	-0.003	-0.003	0.000	0.000	0.000
154	A	297	ALA	0	-0.001	0.003	31.498	-0.005	-0.005	0.000	0.000	0.000
155	A	298	GLY	0	0.012	-0.003	31.829	0.001	0.001	0.000	0.000	0.000
156	A	299	LYS	1	0.894	0.981	27.831	0.033	0.033	0.000	0.000	0.000
157	A	300	VAL	0	-0.011	0.000	23.173	0.000	0.000	0.000	0.000	0.000
158	A	301	PHE	0	-0.020	-0.017	22.879	0.000	0.000	0.000	0.000	0.000
159	A	302	VAL	0	0.008	0.017	17.018	-0.014	-0.014	0.000	0.000	0.000
160	A	303	THR	0	-0.053	-0.042	16.896	-0.013	-0.013	0.000	0.000	0.000
161	A	304	SER	0	0.072	0.030	19.483	0.006	0.006	0.000	0.000	0.000
162	A	305	PRO	0	0.020	0.022	21.079	0.003	0.003	0.000	0.000	0.000
163	A	306	ARG	1	0.998	0.983	22.149	-0.022	-0.022	0.000	0.000	0.000
164	A	307	TRP	0	0.027	0.009	23.026	-0.004	-0.004	0.000	0.000	0.000
165	A	308	PHE	0	0.058	0.040	25.637	-0.001	-0.001	0.000	0.000	0.000
166	A	309	ASN	0	-0.064	-0.056	25.226	-0.004	-0.004	0.000	0.000	0.000
167	A	310	THR	0	-0.009	-0.006	28.482	0.001	0.001	0.000	0.000	0.000
168	A	311	PHE	0	-0.040	-0.025	30.074	0.000	0.000	0.000	0.000	0.000
169	A	312	LYS	1	0.971	0.991	28.584	0.026	0.026	0.000	0.000	0.000
170	A	313	LYS	1	0.904	0.965	32.770	-0.004	-0.004	0.000	0.000	0.000
171	A	314	NME	0	-0.007	0.009	33.367	-0.001	-0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:144:ACE )