FMO DATABASE

FMODB ID: GN1N1

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	OptHSide
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	-1821274.755555
FMO2-HF: Nuclear repulsion	1752502.306126
FMO2-HF: Total energy	-68772.449429
FMO2-MP2: Total energy	-68970.808759

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.
-9.64	-4.463	0.797	-2.687	-3.286	0.016

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 : 0.008 / q_NPA : -0.004

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	0.016	-0.002	3.793	0.816	3.237	-0.023	-1.280	-1.118	0.005
4	A	148	LEU	0	-0.007	-0.004	6.978	0.106	0.106	0.000	0.000	0.000	0.000
5	A	149	THR	0	0.001	-0.007	8.140	-0.193	-0.193	0.000	0.000	0.000	0.000
6	A	150	SER	0	-0.012	-0.017	9.077	0.014	0.014	0.000	0.000	0.000	0.000
7	A	151	ASP	-1	-0.872	-0.898	11.195	-0.174	-0.174	0.000	0.000	0.000	0.000
8	A	152	ILE	0	-0.017	0.003	13.189	0.037	0.037	0.000	0.000	0.000	0.000
9	A	153	ASP	-1	-0.833	-0.918	14.046	-0.236	-0.236	0.000	0.000	0.000	0.000
10	A	154	ALA	0	0.009	-0.006	11.954	0.020	0.020	0.000	0.000	0.000	0.000
11	A	155	ALA	0	-0.010	-0.006	12.769	0.016	0.016	0.000	0.000	0.000	0.000
12	A	156	ALA	0	0.033	0.021	14.362	0.025	0.025	0.000	0.000	0.000	0.000
13	A	157	TYR	0	0.028	-0.002	16.687	0.020	0.020	0.000	0.000	0.000	0.000
14	A	158	LEU	0	-0.018	-0.004	13.814	0.023	0.023	0.000	0.000	0.000	0.000
15	A	159	GLU	-1	-0.810	-0.902	17.221	-0.146	-0.146	0.000	0.000	0.000	0.000
16	A	160	GLU	-1	-0.850	-0.913	19.641	-0.070	-0.070	0.000	0.000	0.000	0.000
17	A	161	LEU	0	-0.027	-0.019	18.504	0.013	0.013	0.000	0.000	0.000	0.000
18	A	162	LYS	1	0.790	0.868	17.845	0.152	0.152	0.000	0.000	0.000	0.000
19	A	163	GLN	0	-0.014	0.012	22.215	0.011	0.011	0.000	0.000	0.000	0.000
20	A	164	ASN	0	-0.015	0.006	25.145	0.010	0.010	0.000	0.000	0.000	0.000
21	A	165	PRO	0	0.044	0.018	26.006	0.000	0.000	0.000	0.000	0.000	0.000
22	A	166	ILE	0	0.009	0.000	27.334	0.002	0.002	0.000	0.000	0.000	0.000
23	A	167	ILE	0	0.000	-0.012	22.008	0.005	0.005	0.000	0.000	0.000	0.000
24	A	168	ASN	0	0.024	0.012	22.449	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	169	ASN	0	-0.014	-0.004	22.664	0.001	0.001	0.000	0.000	0.000	0.000
26	A	170	LYS	1	0.901	0.947	23.108	0.017	0.017	0.000	0.000	0.000	0.000
27	A	171	ILE	0	0.001	0.003	17.243	0.008	0.008	0.000	0.000	0.000	0.000
28	A	172	MET	0	-0.051	-0.013	18.833	0.005	0.005	0.000	0.000	0.000	0.000
29	A	173	ASN	0	-0.083	-0.037	21.020	0.008	0.008	0.000	0.000	0.000	0.000
30	A	174	PRO	0	0.052	0.035	17.708	0.001	0.001	0.000	0.000	0.000	0.000
31	A	175	VAL	0	-0.014	-0.020	20.595	0.005	0.005	0.000	0.000	0.000	0.000
32	A	176	GLY	0	-0.005	0.000	22.243	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	177	GLN	0	-0.003	-0.002	22.138	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	178	CYS	0	-0.035	0.020	19.980	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	179	GLU	-1	-0.841	-0.929	21.755	0.000	0.000	0.000	0.000	0.000	0.000
36	A	180	SER	0	-0.084	-0.045	25.094	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	181	LEU	0	0.003	0.002	20.428	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	182	MET	0	-0.011	0.015	22.908	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	183	THR	0	0.045	0.017	24.253	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	184	PRO	0	-0.030	-0.018	25.242	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	185	VAL	0	0.046	0.027	19.677	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	186	SER	0	0.060	0.038	22.788	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	187	ASN	0	-0.072	-0.044	24.531	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	188	PHE	0	0.013	0.014	20.170	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	189	MET	0	0.010	0.011	19.063	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	190	ASN	0	-0.023	-0.005	22.734	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	191	GLU	-1	-0.906	-0.940	26.184	-0.060	-0.060	0.000	0.000	0.000	0.000
48	A	192	LYS	1	0.775	0.886	22.133	0.070	0.070	0.000	0.000	0.000	0.000
49	A	193	GLY	0	-0.021	-0.014	24.050	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	194	PHE	0	-0.076	-0.027	17.643	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	195	ASP	-1	-0.824	-0.898	23.175	-0.046	-0.046	0.000	0.000	0.000	0.000
52	A	196	ASN	0	-0.010	-0.023	23.815	0.001	0.001	0.000	0.000	0.000	0.000
53	A	197	ILE	0	0.021	0.017	22.982	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	198	ARG	1	0.735	0.835	20.783	0.047	0.047	0.000	0.000	0.000	0.000
55	A	199	TYR	0	-0.064	-0.043	22.392	0.001	0.001	0.000	0.000	0.000	0.000
56	A	200	ARG	1	0.833	0.898	15.605	0.019	0.019	0.000	0.000	0.000	0.000
57	A	201	GLY	0	0.030	0.021	20.770	0.006	0.006	0.000	0.000	0.000	0.000
58	A	202	ILE	0	-0.039	-0.030	16.434	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	203	PHE	0	0.019	0.005	20.274	0.001	0.001	0.000	0.000	0.000	0.000
60	A	204	ILE	0	-0.052	-0.039	16.016	0.003	0.003	0.000	0.000	0.000	0.000
61	A	205	TRP	0	0.040	0.017	19.604	0.000	0.000	0.000	0.000	0.000	0.000
62	A	206	ASP	-1	-0.838	-0.917	20.149	0.071	0.071	0.000	0.000	0.000	0.000
63	A	207	LYS	1	0.878	0.933	22.129	-0.031	-0.031	0.000	0.000	0.000	0.000
64	A	208	PRO	0	0.003	-0.009	25.373	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	209	THR	0	-0.008	-0.005	28.125	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	210	GLU	-1	-0.886	-0.933	24.482	0.039	0.039	0.000	0.000	0.000	0.000
67	A	211	GLU	-1	-0.897	-0.949	28.689	0.017	0.017	0.000	0.000	0.000	0.000
68	A	212	ILE	0	-0.003	-0.009	27.928	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	213	PRO	0	-0.040	0.016	24.054	0.003	0.003	0.000	0.000	0.000	0.000
70	A	214	THR	0	0.022	0.007	20.112	0.000	0.000	0.000	0.000	0.000	0.000
71	A	215	ASN	0	-0.013	-0.014	21.806	0.004	0.004	0.000	0.000	0.000	0.000
72	A	216	HIS	0	-0.052	-0.061	15.913	0.000	0.000	0.000	0.000	0.000	0.000
73	A	217	PHE	0	0.030	0.001	19.697	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	218	ALA	0	-0.035	-0.003	16.644	0.006	0.006	0.000	0.000	0.000	0.000
75	A	219	VAL	0	-0.018	-0.009	18.335	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	220	VAL	0	-0.014	-0.007	17.509	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	221	GLY	0	0.019	0.004	18.628	0.004	0.004	0.000	0.000	0.000	0.000
78	A	222	ASN	0	-0.027	-0.027	18.960	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	223	LYS	1	0.878	0.954	18.900	0.086	0.086	0.000	0.000	0.000	0.000
80	A	224	GLU	-1	-0.896	-0.969	19.800	-0.104	-0.104	0.000	0.000	0.000	0.000
81	A	225	GLY	0	-0.024	-0.008	21.351	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	226	LYS	1	0.888	0.963	15.809	0.115	0.115	0.000	0.000	0.000	0.000
83	A	227	ASP	-1	-0.760	-0.848	17.156	-0.055	-0.055	0.000	0.000	0.000	0.000
84	A	228	TYR	0	-0.083	-0.075	12.894	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	229	VAL	0	-0.026	-0.013	13.264	0.012	0.012	0.000	0.000	0.000	0.000
86	A	230	PHE	0	0.023	0.013	13.475	0.001	0.001	0.000	0.000	0.000	0.000
87	A	231	ASP	-1	-0.740	-0.859	13.116	0.104	0.104	0.000	0.000	0.000	0.000
88	A	232	VAL	0	0.054	0.016	13.854	0.030	0.030	0.000	0.000	0.000	0.000
89	A	233	SER	0	0.050	0.013	16.001	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	234	ALA	0	0.026	0.029	12.071	0.003	0.003	0.000	0.000	0.000	0.000
91	A	235	HIS	0	0.002	-0.005	12.691	0.039	0.039	0.000	0.000	0.000	0.000
92	A	236	GLN	0	-0.016	-0.012	13.981	-0.020	-0.020	0.000	0.000	0.000	0.000
93	A	237	PHE	0	-0.023	-0.031	14.354	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	238	GLU	-1	-0.913	-0.935	12.831	0.069	0.069	0.000	0.000	0.000	0.000
95	A	239	ASN	0	-0.045	-0.039	14.380	0.005	0.005	0.000	0.000	0.000	0.000
96	A	240	ARG	1	0.922	0.960	16.829	-0.065	-0.065	0.000	0.000	0.000	0.000
97	A	241	GLY	0	-0.002	0.003	16.277	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	242	MET	0	-0.028	-0.011	12.224	0.007	0.007	0.000	0.000	0.000	0.000
99	A	243	SER	0	0.043	0.038	11.696	0.066	0.066	0.000	0.000	0.000	0.000
100	A	244	ASN	0	-0.011	-0.009	6.379	-0.136	-0.136	0.000	0.000	0.000	0.000
101	A	245	LEU	0	-0.039	-0.013	7.310	0.315	0.315	0.000	0.000	0.000	0.000
102	A	246	ASN	0	0.057	0.026	7.319	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	247	GLY	0	0.009	0.002	10.407	-0.114	-0.114	0.000	0.000	0.000	0.000
104	A	248	PRO	0	-0.041	-0.001	11.075	0.089	0.089	0.000	0.000	0.000	0.000
105	A	249	LEU	0	-0.039	-0.025	7.753	0.018	0.018	0.000	0.000	0.000	0.000
106	A	250	ILE	0	0.005	0.011	10.433	-0.022	-0.022	0.000	0.000	0.000	0.000
107	A	251	LEU	0	-0.054	-0.013	6.339	-0.041	-0.041	0.000	0.000	0.000	0.000
108	A	252	SER	0	0.103	0.017	9.620	0.019	0.019	0.000	0.000	0.000	0.000
109	A	253	ALA	0	-0.009	-0.017	10.880	0.026	0.026	0.000	0.000	0.000	0.000
110	A	254	ASP	-1	-0.864	-0.934	11.206	-0.134	-0.134	0.000	0.000	0.000	0.000
111	A	255	GLU	-1	-0.755	-0.820	6.336	-0.478	-0.478	0.000	0.000	0.000	0.000
112	A	256	TRP	0	-0.030	-0.019	7.264	0.095	0.095	0.000	0.000	0.000	0.000
113	A	257	VAL	0	0.007	-0.005	9.306	0.060	0.060	0.000	0.000	0.000	0.000
114	A	258	CYS	0	-0.071	-0.037	6.011	0.018	0.018	0.000	0.000	0.000	0.000
115	A	259	LYS	1	0.879	0.938	2.896	-7.942	-6.573	0.130	-0.667	-0.832	0.007
116	A	260	TYR	0	-0.038	-0.057	6.069	0.071	0.071	0.000	0.000	0.000	0.000
117	A	261	ARG	1	0.887	0.933	8.859	0.125	0.125	0.000	0.000	0.000	0.000
118	A	262	MET	0	-0.059	-0.015	2.811	-1.950	-0.563	0.690	-0.740	-1.336	0.004
119	A	263	ALA	0	-0.002	0.010	7.148	0.142	0.142	0.000	0.000	0.000	0.000
120	A	264	THR	0	0.005	0.013	9.072	-0.017	-0.017	0.000	0.000	0.000	0.000
121	A	265	ARG	1	0.907	0.930	9.959	-0.322	-0.322	0.000	0.000	0.000	0.000
122	A	266	ARG	1	0.830	0.908	13.984	-0.080	-0.080	0.000	0.000	0.000	0.000
123	A	267	LYS	1	0.908	0.955	15.950	-0.093	-0.093	0.000	0.000	0.000	0.000
124	A	268	LEU	0	-0.064	-0.007	16.856	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	269	ILE	0	0.047	0.028	13.778	0.005	0.005	0.000	0.000	0.000	0.000
126	A	270	TYR	0	-0.012	-0.002	17.623	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	271	TYR	0	0.039	0.015	16.718	0.005	0.005	0.000	0.000	0.000	0.000
128	A	272	THR	0	0.000	0.011	20.558	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	273	ASP	-1	-0.757	-0.845	20.810	-0.020	-0.020	0.000	0.000	0.000	0.000
130	A	274	PHE	0	0.007	-0.002	23.585	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	275	SER	0	0.053	0.025	26.374	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	276	ASN	0	0.028	0.016	28.856	0.000	0.000	0.000	0.000	0.000	0.000
133	A	277	SER	0	0.076	0.033	27.438	0.002	0.002	0.000	0.000	0.000	0.000
134	A	278	SER	0	-0.021	-0.017	28.397	0.003	0.003	0.000	0.000	0.000	0.000
135	A	279	ILE	0	-0.009	-0.010	30.350	0.002	0.002	0.000	0.000	0.000	0.000
136	A	280	ALA	0	0.005	0.002	25.341	0.002	0.002	0.000	0.000	0.000	0.000
137	A	281	ALA	0	0.020	-0.002	27.213	0.003	0.003	0.000	0.000	0.000	0.000
138	A	282	ASN	0	-0.032	-0.012	28.270	0.002	0.002	0.000	0.000	0.000	0.000
139	A	283	ALA	0	-0.029	-0.006	28.225	0.001	0.001	0.000	0.000	0.000	0.000
140	A	284	TYR	0	-0.062	-0.055	23.014	0.001	0.001	0.000	0.000	0.000	0.000
141	A	285	ASP	-1	-0.781	-0.878	26.343	0.011	0.011	0.000	0.000	0.000	0.000
142	A	286	ALA	0	-0.007	-0.010	27.974	0.002	0.002	0.000	0.000	0.000	0.000
143	A	287	LEU	0	-0.014	0.000	29.285	0.000	0.000	0.000	0.000	0.000	0.000
144	A	288	PRO	0	-0.020	-0.016	31.240	0.001	0.001	0.000	0.000	0.000	0.000
145	A	289	ARG	1	0.783	0.873	28.448	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	290	GLU	-1	-0.830	-0.874	31.199	0.013	0.013	0.000	0.000	0.000	0.000
147	A	291	LEU	0	-0.033	-0.015	25.801	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	292	GLU	-1	-0.993	-1.009	29.481	0.012	0.012	0.000	0.000	0.000	0.000
149	A	293	SER	0	-0.030	-0.038	31.945	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	294	GLU	-1	-0.801	-0.876	28.647	0.006	0.006	0.000	0.000	0.000	0.000
151	A	295	SER	0	-0.007	0.000	30.722	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	296	MET	0	0.029	0.006	26.305	0.000	0.000	0.000	0.000	0.000	0.000
153	A	297	ALA	0	-0.010	-0.003	27.202	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	298	GLY	0	0.016	0.006	27.212	0.001	0.001	0.000	0.000	0.000	0.000
155	A	299	LYS	1	0.796	0.923	23.585	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	300	VAL	0	-0.029	-0.009	18.648	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	301	PHE	0	-0.019	-0.019	18.976	0.005	0.005	0.000	0.000	0.000	0.000
158	A	302	VAL	0	0.011	0.018	12.683	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	303	THR	0	-0.040	-0.033	13.366	-0.022	-0.022	0.000	0.000	0.000	0.000
160	A	304	SER	0	0.072	0.029	15.894	0.004	0.004	0.000	0.000	0.000	0.000
161	A	305	PRO	0	0.019	0.031	18.309	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	306	ARG	1	1.020	0.987	19.575	-0.037	-0.037	0.000	0.000	0.000	0.000
163	A	307	TRP	0	0.006	0.008	20.797	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	308	PHE	0	0.067	0.044	22.636	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	309	ASN	0	-0.053	-0.040	22.001	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	310	THR	0	-0.003	-0.011	25.684	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	311	PHE	0	-0.014	-0.018	27.604	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	312	LYS	1	0.949	0.988	25.052	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	313	LYS	1	0.841	0.935	29.963	-0.017	-0.017	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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