FMO DATABASE

FMODB ID: 82L2Y

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	OptAll
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	-1827459.591708
FMO2-HF: Nuclear repulsion	1758686.848391
FMO2-HF: Total energy	-68772.743317
FMO2-MP2: Total energy	-68971.112208

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.
-16.676	-13.878	8.131	-4.742	-6.187	0.04

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 : 0.048 / q_NPA : 0.011

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	0.005	-0.011	3.687	1.183	3.471	-0.002	-1.311	-0.975	0.005
4	A	148	LEU	0	-0.005	-0.003	6.535	0.140	0.140	0.000	0.000	0.000	0.000
5	A	149	THR	0	0.003	-0.015	7.730	-0.258	-0.258	0.000	0.000	0.000	0.000
6	A	150	SER	0	-0.045	-0.036	8.695	0.013	0.013	0.000	0.000	0.000	0.000
7	A	151	ASP	-1	-0.859	-0.890	11.177	-0.260	-0.260	0.000	0.000	0.000	0.000
8	A	152	ILE	0	0.014	0.012	13.047	0.059	0.059	0.000	0.000	0.000	0.000
9	A	153	ASP	-1	-0.831	-0.913	13.549	-0.340	-0.340	0.000	0.000	0.000	0.000
10	A	154	ALA	0	0.006	-0.010	11.563	0.038	0.038	0.000	0.000	0.000	0.000
11	A	155	ALA	0	-0.009	0.002	13.200	0.023	0.023	0.000	0.000	0.000	0.000
12	A	156	ALA	0	0.017	0.008	14.564	0.039	0.039	0.000	0.000	0.000	0.000
13	A	157	TYR	0	0.030	0.000	16.476	0.025	0.025	0.000	0.000	0.000	0.000
14	A	158	LEU	0	0.007	0.006	13.512	0.032	0.032	0.000	0.000	0.000	0.000
15	A	159	GLU	-1	-0.794	-0.896	16.814	-0.147	-0.147	0.000	0.000	0.000	0.000
16	A	160	GLU	-1	-0.865	-0.908	19.443	-0.098	-0.098	0.000	0.000	0.000	0.000
17	A	161	LEU	0	-0.033	-0.023	18.173	0.018	0.018	0.000	0.000	0.000	0.000
18	A	162	LYS	1	0.770	0.858	17.730	0.156	0.156	0.000	0.000	0.000	0.000
19	A	163	GLN	0	-0.022	-0.006	21.869	0.013	0.013	0.000	0.000	0.000	0.000
20	A	164	ASN	0	0.002	0.018	24.809	0.013	0.013	0.000	0.000	0.000	0.000
21	A	165	PRO	0	0.045	0.015	25.424	0.001	0.001	0.000	0.000	0.000	0.000
22	A	166	ILE	0	-0.009	-0.010	26.653	0.005	0.005	0.000	0.000	0.000	0.000
23	A	167	ILE	0	0.015	0.002	21.615	0.007	0.007	0.000	0.000	0.000	0.000
24	A	168	ASN	0	0.044	0.021	21.807	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	169	ASN	0	-0.010	0.002	22.036	0.007	0.007	0.000	0.000	0.000	0.000
26	A	170	LYS	1	0.844	0.900	22.428	0.014	0.014	0.000	0.000	0.000	0.000
27	A	171	ILE	0	0.013	0.014	16.799	0.011	0.011	0.000	0.000	0.000	0.000
28	A	172	MET	0	-0.052	-0.013	18.161	0.012	0.012	0.000	0.000	0.000	0.000
29	A	173	ASN	0	-0.054	-0.025	20.329	0.017	0.017	0.000	0.000	0.000	0.000
30	A	174	PRO	0	0.037	0.022	16.994	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	175	VAL	0	-0.023	-0.020	19.872	0.004	0.004	0.000	0.000	0.000	0.000
32	A	176	GLY	0	0.010	0.013	21.680	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	177	GLN	0	-0.012	0.007	21.571	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	178	CYS	0	-0.039	0.009	19.315	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	179	GLU	-1	-0.841	-0.934	21.093	0.000	0.000	0.000	0.000	0.000	0.000
36	A	180	SER	0	-0.076	-0.045	24.382	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	181	LEU	0	-0.007	-0.007	19.676	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	182	MET	0	-0.010	0.025	22.378	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	183	THR	0	0.050	0.019	23.656	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	184	PRO	0	-0.031	-0.019	24.591	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	185	VAL	0	0.037	0.019	19.080	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	186	SER	0	0.054	0.044	22.313	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	187	ASN	0	-0.059	-0.034	24.100	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	188	PHE	0	0.019	0.019	19.879	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	189	MET	0	0.006	0.010	18.692	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	190	ASN	0	-0.006	-0.001	22.407	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	191	GLU	-1	-0.894	-0.923	25.931	-0.088	-0.088	0.000	0.000	0.000	0.000
48	A	192	LYS	1	0.735	0.854	21.911	0.100	0.100	0.000	0.000	0.000	0.000
49	A	193	GLY	0	0.016	0.010	23.600	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	194	PHE	0	-0.048	-0.012	17.354	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	195	ASP	-1	-0.855	-0.918	22.981	-0.080	-0.080	0.000	0.000	0.000	0.000
52	A	196	ASN	0	0.002	-0.013	23.414	0.001	0.001	0.000	0.000	0.000	0.000
53	A	197	ILE	0	0.017	0.020	22.848	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	198	ARG	1	0.703	0.820	19.981	0.092	0.092	0.000	0.000	0.000	0.000
55	A	199	TYR	0	-0.043	-0.038	22.042	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	200	ARG	1	0.822	0.888	15.026	0.067	0.067	0.000	0.000	0.000	0.000
57	A	201	GLY	0	0.042	0.022	20.362	0.008	0.008	0.000	0.000	0.000	0.000
58	A	202	ILE	0	-0.052	-0.030	16.049	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	203	PHE	0	0.020	0.005	19.900	0.003	0.003	0.000	0.000	0.000	0.000
60	A	204	ILE	0	-0.040	-0.031	15.645	0.003	0.003	0.000	0.000	0.000	0.000
61	A	205	TRP	0	0.064	0.036	19.127	0.000	0.000	0.000	0.000	0.000	0.000
62	A	206	ASP	-1	-0.830	-0.917	19.571	0.131	0.131	0.000	0.000	0.000	0.000
63	A	207	LYS	1	0.857	0.923	21.373	-0.053	-0.053	0.000	0.000	0.000	0.000
64	A	208	PRO	0	0.010	-0.006	24.828	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	209	THR	0	0.019	0.020	27.414	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	210	GLU	-1	-0.861	-0.937	23.570	0.071	0.071	0.000	0.000	0.000	0.000
67	A	211	GLU	-1	-0.909	-0.952	27.789	0.034	0.034	0.000	0.000	0.000	0.000
68	A	212	ILE	0	0.026	0.013	27.390	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	213	PRO	0	-0.054	0.003	23.787	0.005	0.005	0.000	0.000	0.000	0.000
70	A	214	THR	0	0.012	0.001	19.559	0.000	0.000	0.000	0.000	0.000	0.000
71	A	215	ASN	0	-0.042	-0.022	20.932	0.008	0.008	0.000	0.000	0.000	0.000
72	A	216	HIS	0	-0.033	-0.038	15.543	0.007	0.007	0.000	0.000	0.000	0.000
73	A	217	PHE	0	0.032	0.000	19.202	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	218	ALA	0	-0.023	-0.001	16.308	0.008	0.008	0.000	0.000	0.000	0.000
75	A	219	VAL	0	-0.029	-0.006	17.966	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	220	VAL	0	-0.026	-0.019	17.095	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	221	GLY	0	0.016	0.005	18.416	0.011	0.011	0.000	0.000	0.000	0.000
78	A	222	ASN	0	-0.026	-0.031	18.732	-0.027	-0.027	0.000	0.000	0.000	0.000
79	A	223	LYS	1	0.856	0.928	18.470	0.139	0.139	0.000	0.000	0.000	0.000
80	A	224	GLU	-1	-0.871	-0.956	19.544	-0.167	-0.167	0.000	0.000	0.000	0.000
81	A	225	GLY	0	-0.009	0.009	21.046	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	226	LYS	1	0.846	0.942	15.909	0.202	0.202	0.000	0.000	0.000	0.000
83	A	227	ASP	-1	-0.759	-0.850	16.797	-0.105	-0.105	0.000	0.000	0.000	0.000
84	A	228	TYR	0	-0.064	-0.066	12.999	-0.021	-0.021	0.000	0.000	0.000	0.000
85	A	229	VAL	0	-0.032	-0.013	12.843	0.028	0.028	0.000	0.000	0.000	0.000
86	A	230	PHE	0	0.005	0.001	13.161	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	231	ASP	-1	-0.700	-0.838	12.831	0.113	0.113	0.000	0.000	0.000	0.000
88	A	232	VAL	0	0.032	0.018	13.463	0.044	0.044	0.000	0.000	0.000	0.000
89	A	233	SER	0	0.000	-0.022	15.037	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	234	ALA	0	0.043	0.035	11.509	0.006	0.006	0.000	0.000	0.000	0.000
91	A	235	HIS	0	0.015	0.008	12.338	0.054	0.054	0.000	0.000	0.000	0.000
92	A	236	GLN	0	-0.005	0.005	13.570	-0.019	-0.019	0.000	0.000	0.000	0.000
93	A	237	PHE	0	-0.001	-0.028	13.902	-0.018	-0.018	0.000	0.000	0.000	0.000
94	A	238	GLU	-1	-0.886	-0.924	12.025	0.211	0.211	0.000	0.000	0.000	0.000
95	A	239	ASN	0	-0.049	-0.042	13.550	0.014	0.014	0.000	0.000	0.000	0.000
96	A	240	ARG	1	0.884	0.940	16.108	-0.122	-0.122	0.000	0.000	0.000	0.000
97	A	241	GLY	0	-0.008	-0.002	15.622	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	242	MET	0	-0.022	-0.008	11.715	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	243	SER	0	0.035	0.020	10.654	0.105	0.105	0.000	0.000	0.000	0.000
100	A	244	ASN	0	0.003	0.008	5.346	-0.210	-0.210	0.000	0.000	0.000	0.000
101	A	245	LEU	0	-0.007	0.005	6.332	0.575	0.575	0.000	0.000	0.000	0.000
102	A	246	ASN	0	0.029	0.020	7.304	0.040	0.040	0.000	0.000	0.000	0.000
103	A	247	GLY	0	-0.013	-0.015	9.915	-0.146	-0.146	0.000	0.000	0.000	0.000
104	A	248	PRO	0	-0.041	0.003	10.865	0.085	0.085	0.000	0.000	0.000	0.000
105	A	249	LEU	0	-0.018	-0.019	7.585	0.008	0.008	0.000	0.000	0.000	0.000
106	A	250	ILE	0	-0.003	0.002	10.175	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	251	LEU	0	-0.039	-0.006	6.263	-0.085	-0.085	0.000	0.000	0.000	0.000
108	A	252	SER	0	0.087	0.003	9.617	0.062	0.062	0.000	0.000	0.000	0.000
109	A	253	ALA	0	-0.007	-0.017	10.654	0.008	0.008	0.000	0.000	0.000	0.000
110	A	254	ASP	-1	-0.871	-0.938	10.750	-0.234	-0.234	0.000	0.000	0.000	0.000
111	A	255	GLU	-1	-0.733	-0.793	6.233	-0.883	-0.883	0.000	0.000	0.000	0.000
112	A	256	TRP	0	-0.026	-0.018	6.874	0.043	0.043	0.000	0.000	0.000	0.000
113	A	257	VAL	0	0.008	-0.001	8.825	0.093	0.093	0.000	0.000	0.000	0.000
114	A	258	CYS	0	-0.069	-0.049	5.512	0.096	0.096	0.000	0.000	0.000	0.000
115	A	259	LYS	1	0.834	0.915	2.033	-14.896	-14.944	4.565	-1.844	-2.673	0.027
116	A	260	TYR	0	-0.009	-0.036	5.386	0.241	0.252	-0.001	0.000	-0.010	0.000
117	A	261	ARG	1	0.858	0.921	8.421	0.185	0.185	0.000	0.000	0.000	0.000
118	A	262	MET	0	-0.062	-0.012	2.402	-2.028	-1.481	3.569	-1.587	-2.529	0.008
119	A	263	ALA	0	-0.007	0.011	6.768	0.221	0.221	0.000	0.000	0.000	0.000
120	A	264	THR	0	0.024	0.016	8.444	-0.018	-0.018	0.000	0.000	0.000	0.000
121	A	265	ARG	1	0.899	0.935	9.232	-0.605	-0.605	0.000	0.000	0.000	0.000
122	A	266	ARG	1	0.840	0.911	13.311	-0.155	-0.155	0.000	0.000	0.000	0.000
123	A	267	LYS	1	0.857	0.934	15.276	-0.165	-0.165	0.000	0.000	0.000	0.000
124	A	268	LEU	0	-0.050	0.000	16.299	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	269	ILE	0	0.026	0.014	13.431	0.005	0.005	0.000	0.000	0.000	0.000
126	A	270	TYR	0	-0.062	-0.044	17.227	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	271	TYR	0	0.015	0.012	16.186	0.005	0.005	0.000	0.000	0.000	0.000
128	A	272	THR	0	0.010	0.005	19.938	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	273	ASP	-1	-0.742	-0.837	20.163	-0.056	-0.056	0.000	0.000	0.000	0.000
130	A	274	PHE	0	0.006	-0.006	22.900	0.000	0.000	0.000	0.000	0.000	0.000
131	A	275	SER	0	0.051	0.018	25.876	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	276	ASN	0	0.019	0.011	28.437	0.001	0.001	0.000	0.000	0.000	0.000
133	A	277	SER	0	0.063	0.035	26.622	0.002	0.002	0.000	0.000	0.000	0.000
134	A	278	SER	0	-0.012	-0.013	27.627	0.004	0.004	0.000	0.000	0.000	0.000
135	A	279	ILE	0	-0.007	-0.004	29.679	0.003	0.003	0.000	0.000	0.000	0.000
136	A	280	ALA	0	0.007	-0.002	24.475	0.002	0.002	0.000	0.000	0.000	0.000
137	A	281	ALA	0	0.024	-0.002	26.275	0.004	0.004	0.000	0.000	0.000	0.000
138	A	282	ASN	0	-0.021	-0.012	27.489	0.004	0.004	0.000	0.000	0.000	0.000
139	A	283	ALA	0	-0.032	-0.010	27.384	0.002	0.002	0.000	0.000	0.000	0.000
140	A	284	TYR	0	-0.064	-0.051	22.647	0.002	0.002	0.000	0.000	0.000	0.000
141	A	285	ASP	-1	-0.747	-0.862	25.509	0.019	0.019	0.000	0.000	0.000	0.000
142	A	286	ALA	0	-0.006	-0.011	27.013	0.004	0.004	0.000	0.000	0.000	0.000
143	A	287	LEU	0	-0.028	-0.004	28.812	0.001	0.001	0.000	0.000	0.000	0.000
144	A	288	PRO	0	-0.035	-0.030	30.837	0.002	0.002	0.000	0.000	0.000	0.000
145	A	289	ARG	1	0.774	0.873	28.115	-0.017	-0.017	0.000	0.000	0.000	0.000
146	A	290	GLU	-1	-0.841	-0.887	30.838	0.024	0.024	0.000	0.000	0.000	0.000
147	A	291	LEU	0	-0.047	-0.028	25.315	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	292	GLU	-1	-0.982	-1.000	28.852	0.023	0.023	0.000	0.000	0.000	0.000
149	A	293	SER	0	-0.029	-0.038	31.822	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	294	GLU	-1	-0.783	-0.859	27.050	0.009	0.009	0.000	0.000	0.000	0.000
151	A	295	SER	0	0.010	0.008	29.651	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	296	MET	0	0.006	0.001	25.685	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	297	ALA	0	-0.009	0.002	26.890	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	298	GLY	0	0.018	0.003	26.819	0.001	0.001	0.000	0.000	0.000	0.000
155	A	299	LYS	1	0.814	0.939	22.899	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	300	VAL	0	-0.014	0.000	18.053	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	301	PHE	0	-0.008	-0.014	18.443	0.005	0.005	0.000	0.000	0.000	0.000
158	A	302	VAL	0	0.024	0.025	12.173	-0.020	-0.020	0.000	0.000	0.000	0.000
159	A	303	THR	0	-0.037	-0.036	13.008	-0.023	-0.023	0.000	0.000	0.000	0.000
160	A	304	SER	0	0.075	0.029	15.585	0.003	0.003	0.000	0.000	0.000	0.000
161	A	305	PRO	0	0.019	0.032	17.979	0.000	0.000	0.000	0.000	0.000	0.000
162	A	306	ARG	1	0.999	0.977	19.303	-0.075	-0.075	0.000	0.000	0.000	0.000
163	A	307	TRP	0	0.006	0.015	20.209	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	308	PHE	0	0.077	0.047	22.135	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	309	ASN	0	-0.052	-0.039	21.828	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	310	THR	0	-0.002	-0.013	25.542	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	311	PHE	0	-0.016	-0.006	27.312	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	312	LYS	1	0.949	0.980	24.919	-0.017	-0.017	0.000	0.000	0.000	0.000
169	A	313	LYS	1	0.843	0.928	29.667	-0.034	-0.034	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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