FMO DATABASE

FMODB ID: 14R4Z

Calculation Name: 4G29-A-Xray372

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: 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	169
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1821486.713409
FMO2-HF: Nuclear repulsion	1752715.093407
FMO2-HF: Total energy	-68771.620003
FMO2-MP2: Total energy	-68969.975824

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:145:THR)

Summations of interaction energy for fragment #1(A:145:THR)

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.
-7.848	-3.303	0.612	-2.341	-2.817	0.012

Interaction energy analysis for fragmet #1(A:145:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : -0.007

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	147	ASN	0	0.007	-0.016	3.793	-0.113	2.316	-0.026	-1.294	-1.109	0.005
4	A	148	LEU	0	-0.023	-0.016	6.954	0.205	0.205	0.000	0.000	0.000	0.000
5	A	149	THR	0	0.010	0.007	8.096	-0.168	-0.168	0.000	0.000	0.000	0.000
6	A	150	SER	0	-0.001	-0.014	9.035	0.080	0.080	0.000	0.000	0.000	0.000
7	A	151	ASP	-1	-0.953	-0.957	11.152	-0.388	-0.388	0.000	0.000	0.000	0.000
8	A	152	ILE	0	-0.027	-0.010	13.149	0.057	0.057	0.000	0.000	0.000	0.000
9	A	153	ASP	-1	-0.829	-0.923	14.005	-0.302	-0.302	0.000	0.000	0.000	0.000
10	A	154	ALA	0	0.005	-0.005	11.903	0.025	0.025	0.000	0.000	0.000	0.000
11	A	155	ALA	0	-0.005	-0.005	12.748	0.017	0.017	0.000	0.000	0.000	0.000
12	A	156	ALA	0	0.039	0.027	14.312	0.032	0.032	0.000	0.000	0.000	0.000
13	A	157	TYR	0	0.031	0.001	16.654	0.023	0.023	0.000	0.000	0.000	0.000
14	A	158	LEU	0	-0.026	-0.014	13.814	0.028	0.028	0.000	0.000	0.000	0.000
15	A	159	GLU	-1	-0.939	-0.976	17.189	-0.178	-0.178	0.000	0.000	0.000	0.000
16	A	160	GLU	-1	-0.847	-0.904	19.586	-0.115	-0.115	0.000	0.000	0.000	0.000
17	A	161	LEU	0	-0.025	-0.018	18.505	0.017	0.017	0.000	0.000	0.000	0.000
18	A	162	LYS	1	0.916	0.947	16.996	0.204	0.204	0.000	0.000	0.000	0.000
19	A	163	GLN	0	0.008	0.022	22.215	0.016	0.016	0.000	0.000	0.000	0.000
20	A	164	ASN	0	-0.003	0.014	25.118	0.014	0.014	0.000	0.000	0.000	0.000
21	A	165	PRO	0	0.045	0.013	26.037	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	166	ILE	0	-0.006	0.000	27.489	0.002	0.002	0.000	0.000	0.000	0.000
23	A	167	ILE	0	0.004	-0.013	22.099	0.003	0.003	0.000	0.000	0.000	0.000
24	A	168	ASN	0	0.026	0.011	22.356	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	169	ASN	0	-0.010	-0.007	22.850	0.001	0.001	0.000	0.000	0.000	0.000
26	A	170	LYS	1	0.884	0.940	23.450	0.058	0.058	0.000	0.000	0.000	0.000
27	A	171	ILE	0	0.011	0.010	17.609	0.003	0.003	0.000	0.000	0.000	0.000
28	A	172	MET	0	-0.051	-0.012	19.188	0.003	0.003	0.000	0.000	0.000	0.000
29	A	173	ASN	0	-0.082	-0.037	21.079	0.013	0.013	0.000	0.000	0.000	0.000
30	A	174	PRO	0	0.049	0.032	18.085	0.003	0.003	0.000	0.000	0.000	0.000
31	A	175	VAL	0	-0.008	-0.015	20.939	0.003	0.003	0.000	0.000	0.000	0.000
32	A	176	GLY	0	-0.009	-0.002	22.564	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	177	GLN	0	0.010	0.001	22.503	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	178	CYS	0	-0.055	0.012	20.172	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	179	GLU	-1	-0.857	-0.939	22.087	-0.043	-0.043	0.000	0.000	0.000	0.000
36	A	180	SER	0	-0.056	-0.023	25.417	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	181	LEU	0	0.000	-0.005	20.795	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	182	MET	0	-0.012	0.016	23.117	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	183	THR	0	0.042	0.009	24.414	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	184	PRO	0	-0.019	-0.008	25.231	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	185	VAL	0	0.045	0.029	19.609	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	186	SER	0	0.046	0.029	22.757	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	187	ASN	0	-0.076	-0.042	24.502	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	188	PHE	0	-0.001	0.009	20.129	0.000	0.000	0.000	0.000	0.000	0.000
45	A	189	MET	0	0.003	0.006	18.938	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	190	ASN	0	-0.010	-0.005	22.696	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	191	GLU	-1	-0.975	-0.984	26.149	-0.095	-0.095	0.000	0.000	0.000	0.000
48	A	192	LYS	1	0.842	0.922	21.950	0.122	0.122	0.000	0.000	0.000	0.000
49	A	193	GLY	0	-0.046	-0.024	24.011	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	194	PHE	0	-0.101	-0.034	17.765	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	195	ASP	-1	-0.818	-0.916	23.139	-0.098	-0.098	0.000	0.000	0.000	0.000
52	A	196	ASN	0	-0.020	-0.022	23.784	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	197	ILE	0	0.025	0.020	22.909	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	198	ARG	1	0.739	0.846	20.950	0.136	0.136	0.000	0.000	0.000	0.000
55	A	199	TYR	0	-0.043	-0.033	22.369	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	200	ARG	1	0.840	0.902	15.845	0.142	0.142	0.000	0.000	0.000	0.000
57	A	201	GLY	0	0.034	0.023	21.020	0.004	0.004	0.000	0.000	0.000	0.000
58	A	202	ILE	0	-0.035	-0.026	16.831	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	203	PHE	0	0.018	0.003	20.512	0.005	0.005	0.000	0.000	0.000	0.000
60	A	204	ILE	0	-0.056	-0.038	16.788	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	205	TRP	0	0.024	0.014	19.842	0.004	0.004	0.000	0.000	0.000	0.000
62	A	206	ASP	-1	-0.848	-0.926	20.632	0.043	0.043	0.000	0.000	0.000	0.000
63	A	207	LYS	1	0.878	0.927	22.335	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	208	PRO	0	0.006	-0.005	25.548	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	209	THR	0	-0.019	-0.012	28.283	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	210	GLU	-1	-0.892	-0.938	24.814	0.013	0.013	0.000	0.000	0.000	0.000
67	A	211	GLU	-1	-0.894	-0.952	28.917	0.001	0.001	0.000	0.000	0.000	0.000
68	A	212	ILE	0	-0.005	-0.007	28.071	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	213	PRO	0	-0.035	0.021	24.320	0.003	0.003	0.000	0.000	0.000	0.000
70	A	214	THR	0	0.029	-0.001	20.614	0.001	0.001	0.000	0.000	0.000	0.000
71	A	215	ASN	0	-0.027	-0.011	22.082	0.000	0.000	0.000	0.000	0.000	0.000
72	A	216	HIS	0	-0.034	-0.051	16.112	0.013	0.013	0.000	0.000	0.000	0.000
73	A	217	PHE	0	0.031	-0.005	20.000	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	218	ALA	0	-0.032	0.001	16.811	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	219	VAL	0	-0.026	-0.014	18.334	0.007	0.007	0.000	0.000	0.000	0.000
76	A	220	VAL	0	-0.003	-0.001	17.558	-0.019	-0.019	0.000	0.000	0.000	0.000
77	A	221	GLY	0	0.018	0.001	18.598	0.017	0.017	0.000	0.000	0.000	0.000
78	A	222	ASN	0	-0.015	-0.002	18.928	-0.031	-0.031	0.000	0.000	0.000	0.000
79	A	223	LYS	1	0.947	0.973	18.892	0.163	0.163	0.000	0.000	0.000	0.000
80	A	224	GLU	-1	-0.948	-0.980	19.764	-0.171	-0.171	0.000	0.000	0.000	0.000
81	A	225	GLY	0	-0.037	-0.012	21.317	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	226	LYS	1	0.934	0.980	15.478	0.218	0.218	0.000	0.000	0.000	0.000
83	A	227	ASP	-1	-0.771	-0.864	17.217	-0.150	-0.150	0.000	0.000	0.000	0.000
84	A	228	TYR	0	-0.025	-0.021	12.959	-0.027	-0.027	0.000	0.000	0.000	0.000
85	A	229	VAL	0	-0.021	-0.013	13.222	0.033	0.033	0.000	0.000	0.000	0.000
86	A	230	PHE	0	0.026	0.015	13.447	-0.030	-0.030	0.000	0.000	0.000	0.000
87	A	231	ASP	-1	-0.732	-0.853	13.365	-0.027	-0.027	0.000	0.000	0.000	0.000
88	A	232	VAL	0	0.048	0.013	14.203	0.013	0.013	0.000	0.000	0.000	0.000
89	A	233	SER	0	0.046	0.014	16.311	0.006	0.006	0.000	0.000	0.000	0.000
90	A	234	ALA	0	0.035	0.033	12.364	0.015	0.015	0.000	0.000	0.000	0.000
91	A	235	HIS	0	0.005	-0.009	13.108	0.037	0.037	0.000	0.000	0.000	0.000
92	A	236	GLN	0	-0.028	-0.021	14.306	0.006	0.006	0.000	0.000	0.000	0.000
93	A	237	PHE	0	-0.025	-0.030	14.546	0.003	0.003	0.000	0.000	0.000	0.000
94	A	238	GLU	-1	-0.944	-0.950	12.874	0.052	0.052	0.000	0.000	0.000	0.000
95	A	239	ASN	0	-0.020	-0.024	14.631	0.029	0.029	0.000	0.000	0.000	0.000
96	A	240	ARG	1	0.921	0.958	17.044	-0.030	-0.030	0.000	0.000	0.000	0.000
97	A	241	GLY	0	-0.002	0.002	16.558	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	242	MET	0	-0.026	-0.013	12.537	0.008	0.008	0.000	0.000	0.000	0.000
99	A	243	SER	0	0.052	0.037	11.020	0.047	0.047	0.000	0.000	0.000	0.000
100	A	244	ASN	0	-0.079	-0.058	6.697	-0.049	-0.049	0.000	0.000	0.000	0.000
101	A	245	LEU	0	-0.049	-0.018	7.578	0.203	0.203	0.000	0.000	0.000	0.000
102	A	246	ASN	0	0.055	0.025	6.975	-0.099	-0.099	0.000	0.000	0.000	0.000
103	A	247	GLY	0	0.021	0.005	10.768	-0.085	-0.085	0.000	0.000	0.000	0.000
104	A	248	PRO	0	-0.049	-0.006	11.434	0.053	0.053	0.000	0.000	0.000	0.000
105	A	249	LEU	0	-0.047	-0.021	8.160	-0.039	-0.039	0.000	0.000	0.000	0.000
106	A	250	ILE	0	-0.005	0.004	10.387	0.030	0.030	0.000	0.000	0.000	0.000
107	A	251	LEU	0	-0.043	-0.006	6.258	-0.079	-0.079	0.000	0.000	0.000	0.000
108	A	252	SER	0	0.122	0.059	9.666	0.081	0.081	0.000	0.000	0.000	0.000
109	A	253	ALA	0	0.002	-0.014	10.855	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	254	ASP	-1	-0.866	-0.931	11.140	-0.312	-0.312	0.000	0.000	0.000	0.000
111	A	255	GLU	-1	-0.786	-0.875	6.460	-0.937	-0.937	0.000	0.000	0.000	0.000
112	A	256	TRP	0	-0.030	-0.024	7.357	0.042	0.042	0.000	0.000	0.000	0.000
113	A	257	VAL	0	0.005	-0.006	9.474	0.086	0.086	0.000	0.000	0.000	0.000
114	A	258	CYS	0	-0.067	-0.033	5.884	0.062	0.062	0.000	0.000	0.000	0.000
115	A	259	LYS	1	0.928	0.974	3.467	-4.412	-3.814	0.010	-0.264	-0.344	0.002
116	A	260	TYR	0	-0.037	-0.053	6.275	0.186	0.186	0.000	0.000	0.000	0.000
117	A	261	ARG	1	0.877	0.920	8.917	0.283	0.283	0.000	0.000	0.000	0.000
118	A	262	MET	0	-0.045	-0.002	2.847	-2.217	-0.699	0.628	-0.783	-1.364	0.005
119	A	263	ALA	0	0.017	0.031	7.190	0.225	0.225	0.000	0.000	0.000	0.000
120	A	264	THR	0	-0.011	0.004	9.303	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	265	ARG	1	0.941	0.951	10.796	-0.359	-0.359	0.000	0.000	0.000	0.000
122	A	266	ARG	1	0.846	0.917	14.082	-0.080	-0.080	0.000	0.000	0.000	0.000
123	A	267	LYS	1	0.915	0.969	16.193	-0.067	-0.067	0.000	0.000	0.000	0.000
124	A	268	LEU	0	-0.052	0.007	16.989	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	269	ILE	0	0.039	0.024	13.832	0.005	0.005	0.000	0.000	0.000	0.000
126	A	270	TYR	0	0.014	0.007	17.788	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	271	TYR	0	0.046	0.019	16.588	0.001	0.001	0.000	0.000	0.000	0.000
128	A	272	THR	0	-0.003	0.017	20.725	0.000	0.000	0.000	0.000	0.000	0.000
129	A	273	ASP	-1	-0.773	-0.848	21.015	-0.113	-0.113	0.000	0.000	0.000	0.000
130	A	274	PHE	0	-0.001	-0.005	23.743	0.005	0.005	0.000	0.000	0.000	0.000
131	A	275	SER	0	0.042	0.019	26.365	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	276	ASN	0	0.056	0.042	28.835	0.001	0.001	0.000	0.000	0.000	0.000
133	A	277	SER	0	0.064	0.022	27.629	0.002	0.002	0.000	0.000	0.000	0.000
134	A	278	SER	0	-0.024	-0.021	28.561	0.003	0.003	0.000	0.000	0.000	0.000
135	A	279	ILE	0	-0.003	-0.012	30.467	0.003	0.003	0.000	0.000	0.000	0.000
136	A	280	ALA	0	-0.006	-0.003	25.573	0.002	0.002	0.000	0.000	0.000	0.000
137	A	281	ALA	0	0.027	0.002	27.466	0.002	0.002	0.000	0.000	0.000	0.000
138	A	282	ASN	0	-0.013	-0.008	28.550	0.005	0.005	0.000	0.000	0.000	0.000
139	A	283	ALA	0	-0.050	-0.010	28.382	0.002	0.002	0.000	0.000	0.000	0.000
140	A	284	TYR	0	-0.079	-0.063	23.244	0.000	0.000	0.000	0.000	0.000	0.000
141	A	285	ASP	-1	-0.789	-0.889	26.622	-0.021	-0.021	0.000	0.000	0.000	0.000
142	A	286	ALA	0	-0.008	-0.016	28.281	0.002	0.002	0.000	0.000	0.000	0.000
143	A	287	LEU	0	-0.020	-0.009	29.587	0.003	0.003	0.000	0.000	0.000	0.000
144	A	288	PRO	0	-0.016	-0.014	31.508	0.000	0.000	0.000	0.000	0.000	0.000
145	A	289	ARG	1	0.803	0.908	28.525	0.020	0.020	0.000	0.000	0.000	0.000
146	A	290	GLU	-1	-0.828	-0.903	31.419	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	291	LEU	0	-0.031	-0.014	25.966	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	292	GLU	-1	-1.009	-1.020	29.647	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	293	SER	0	-0.032	-0.013	32.076	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	294	GLU	-1	-0.867	-0.915	29.011	-0.025	-0.025	0.000	0.000	0.000	0.000
151	A	295	SER	0	-0.013	-0.013	30.843	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	296	MET	0	-0.010	-0.017	26.332	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	297	ALA	0	-0.005	0.002	27.279	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	298	GLY	0	0.011	-0.003	27.289	0.001	0.001	0.000	0.000	0.000	0.000
155	A	299	LYS	1	0.893	0.979	23.686	0.037	0.037	0.000	0.000	0.000	0.000
156	A	300	VAL	0	-0.009	0.001	18.631	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	301	PHE	0	-0.023	-0.019	18.959	0.002	0.002	0.000	0.000	0.000	0.000
158	A	302	VAL	0	0.011	0.019	12.799	-0.020	-0.020	0.000	0.000	0.000	0.000
159	A	303	THR	0	-0.036	-0.032	13.464	-0.026	-0.026	0.000	0.000	0.000	0.000
160	A	304	SER	0	0.074	0.030	15.948	0.007	0.007	0.000	0.000	0.000	0.000
161	A	305	PRO	0	0.016	0.021	18.286	0.002	0.002	0.000	0.000	0.000	0.000
162	A	306	ARG	1	0.999	0.982	19.608	-0.025	-0.025	0.000	0.000	0.000	0.000
163	A	307	TRP	0	0.012	0.002	20.901	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	308	PHE	0	0.060	0.042	22.795	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	309	ASN	0	-0.059	-0.054	22.125	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	310	THR	0	-0.018	-0.011	25.689	0.001	0.001	0.000	0.000	0.000	0.000
167	A	311	PHE	0	-0.042	-0.026	27.646	0.000	0.000	0.000	0.000	0.000	0.000
168	A	312	LYS	1	0.977	0.998	25.120	0.027	0.027	0.000	0.000	0.000	0.000
169	A	313	LYS	1	0.901	0.975	29.993	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:145:THR)