FMO DATABASE

FMODB ID: JQY79

Calculation Name: 1PGV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1PGV

Chain ID: A

ChEMBL ID:

UniProt ID: O01479

Base Structure: X-ray

Registration Date: 2023-09-23

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	167
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1760920.173869
FMO2-HF: Nuclear repulsion	1692886.342907
FMO2-HF: Total energy	-68033.830962
FMO2-MP2: Total energy	-68229.081399

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:222:THR)

Summations of interaction energy for fragment #1(A:222: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.
-16.529	-16.437	16.239	-7.301	-9.028	-0.051

Interaction energy analysis for fragmet #1(A:222:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.029 / q_NPA : -0.039

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	224	VAL	0	0.035	-0.004	3.180	-1.728	0.245	0.167	-0.658	-1.481	-0.001
4	A	225	GLU	-1	-0.797	-0.873	3.796	-0.514	-0.357	0.005	0.014	-0.175	0.000
5	A	226	SER	0	0.006	0.009	5.901	0.146	0.146	0.000	0.000	0.000	0.000
6	A	227	CYS	0	-0.066	-0.038	3.219	-0.384	-0.196	0.920	-0.294	-0.813	-0.003
7	A	228	ILE	0	-0.004	-0.006	5.787	0.161	0.161	0.000	0.000	0.000	0.000
8	A	229	ASN	0	-0.082	-0.048	8.568	0.187	0.187	0.000	0.000	0.000	0.000
9	A	230	ARG	1	0.931	0.933	7.131	-0.066	-0.066	0.000	0.000	0.000	0.000
10	A	231	LEU	0	-0.058	-0.030	7.741	0.032	0.032	0.000	0.000	0.000	0.000
11	A	232	ARG	1	0.857	0.903	11.106	0.640	0.640	0.000	0.000	0.000	0.000
12	A	233	GLU	-1	-0.994	-0.984	13.557	-0.105	-0.105	0.000	0.000	0.000	0.000
13	A	234	ASP	-1	-0.807	-0.867	14.285	-0.236	-0.236	0.000	0.000	0.000	0.000
14	A	235	ASP	-1	-0.779	-0.870	11.177	0.069	0.069	0.000	0.000	0.000	0.000
15	A	236	THR	0	0.014	-0.013	12.789	-0.049	-0.049	0.000	0.000	0.000	0.000
16	A	237	ASP	-1	-0.933	-0.964	12.381	0.145	0.145	0.000	0.000	0.000	0.000
17	A	238	LEU	0	-0.091	-0.022	5.444	0.086	0.086	0.000	0.000	0.000	0.000
18	A	239	LYS	1	0.856	0.921	9.253	-0.088	-0.088	0.000	0.000	0.000	0.000
19	A	240	GLU	-1	-0.861	-0.926	6.133	-0.709	-0.709	0.000	0.000	0.000	0.000
20	A	241	VAL	0	0.039	0.028	3.374	-0.325	0.013	0.018	-0.073	-0.284	0.000
21	A	242	ASN	0	-0.016	-0.015	2.999	-1.030	0.060	0.050	-0.485	-0.655	-0.001
22	A	243	ILE	0	0.061	0.019	1.708	-15.597	-20.268	14.113	-5.252	-4.191	-0.047
23	A	244	ASN	0	0.070	0.062	4.082	1.587	1.733	0.000	-0.042	-0.104	0.000
24	A	245	ASN	0	-0.005	-0.003	6.686	0.268	0.268	0.000	0.000	0.000	0.000
25	A	246	MET	0	-0.060	0.012	3.045	-0.999	-0.128	0.966	-0.511	-1.325	0.001
26	A	247	LYS	1	0.874	0.924	7.233	0.676	0.676	0.000	0.000	0.000	0.000
27	A	248	ARG	1	0.946	0.978	5.053	0.874	0.874	0.000	0.000	0.000	0.000
28	A	249	VAL	0	-0.011	0.012	6.141	0.141	0.141	0.000	0.000	0.000	0.000
29	A	250	SER	0	0.049	0.024	9.462	0.045	0.045	0.000	0.000	0.000	0.000
30	A	251	LYS	1	0.918	0.943	11.854	0.918	0.918	0.000	0.000	0.000	0.000
31	A	252	GLU	-1	-0.828	-0.872	14.121	-0.673	-0.673	0.000	0.000	0.000	0.000
32	A	253	ARG	1	0.832	0.873	9.198	0.721	0.721	0.000	0.000	0.000	0.000
33	A	254	ILE	0	-0.001	0.003	8.867	-0.117	-0.117	0.000	0.000	0.000	0.000
34	A	255	ARG	1	0.864	0.915	10.291	0.593	0.593	0.000	0.000	0.000	0.000
35	A	256	SER	0	0.005	-0.003	10.924	0.033	0.033	0.000	0.000	0.000	0.000
36	A	257	LEU	0	-0.007	-0.002	5.200	-0.058	-0.058	0.000	0.000	0.000	0.000
37	A	258	ILE	0	-0.048	-0.028	9.271	0.004	0.004	0.000	0.000	0.000	0.000
38	A	259	GLU	-1	-0.839	-0.896	11.694	-0.527	-0.527	0.000	0.000	0.000	0.000
39	A	260	ALA	0	0.027	0.014	10.341	0.059	0.059	0.000	0.000	0.000	0.000
40	A	261	ALA	0	-0.028	-0.011	9.968	0.073	0.073	0.000	0.000	0.000	0.000
41	A	262	CYS	0	-0.098	-0.047	11.757	0.053	0.053	0.000	0.000	0.000	0.000
42	A	263	ASN	0	-0.038	-0.014	14.868	0.062	0.062	0.000	0.000	0.000	0.000
43	A	264	SER	0	0.000	0.001	13.142	0.048	0.048	0.000	0.000	0.000	0.000
44	A	265	LYS	1	0.762	0.852	15.177	0.170	0.170	0.000	0.000	0.000	0.000
45	A	266	HIS	0	-0.003	0.008	14.143	0.063	0.063	0.000	0.000	0.000	0.000
46	A	267	ILE	0	0.026	0.027	8.412	0.012	0.012	0.000	0.000	0.000	0.000
47	A	268	GLU	-1	-0.880	-0.922	11.604	-0.162	-0.162	0.000	0.000	0.000	0.000
48	A	269	LYS	1	0.785	0.883	9.785	0.448	0.448	0.000	0.000	0.000	0.000
49	A	270	PHE	0	0.059	0.030	6.542	-0.210	-0.210	0.000	0.000	0.000	0.000
50	A	271	SER	0	-0.035	-0.047	6.747	0.510	0.510	0.000	0.000	0.000	0.000
51	A	272	LEU	0	0.057	0.023	6.524	-0.966	-0.966	0.000	0.000	0.000	0.000
52	A	273	ALA	0	0.047	0.054	8.911	0.308	0.308	0.000	0.000	0.000	0.000
53	A	274	ASN	0	0.019	-0.008	9.982	-0.137	-0.137	0.000	0.000	0.000	0.000
54	A	275	THR	0	-0.021	-0.026	7.960	0.104	0.104	0.000	0.000	0.000	0.000
55	A	276	ALA	0	-0.054	-0.042	10.738	0.071	0.071	0.000	0.000	0.000	0.000
56	A	277	ILE	0	0.005	0.023	12.009	0.071	0.071	0.000	0.000	0.000	0.000
57	A	278	SER	0	0.003	-0.035	14.770	0.089	0.089	0.000	0.000	0.000	0.000
58	A	279	ASP	-1	-0.682	-0.833	17.568	-0.496	-0.496	0.000	0.000	0.000	0.000
59	A	280	SER	0	-0.083	-0.057	19.404	0.013	0.013	0.000	0.000	0.000	0.000
60	A	281	GLU	-1	-0.823	-0.855	14.156	-0.658	-0.658	0.000	0.000	0.000	0.000
61	A	282	ALA	0	0.048	0.019	15.069	-0.039	-0.039	0.000	0.000	0.000	0.000
62	A	283	ARG	1	0.888	0.924	16.067	0.447	0.447	0.000	0.000	0.000	0.000
63	A	284	GLY	0	0.014	0.018	16.447	0.039	0.039	0.000	0.000	0.000	0.000
64	A	285	LEU	0	-0.004	-0.016	12.092	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	286	ILE	0	-0.013	-0.002	15.985	0.024	0.024	0.000	0.000	0.000	0.000
66	A	287	GLU	-1	-0.849	-0.905	18.489	-0.441	-0.441	0.000	0.000	0.000	0.000
67	A	288	LEU	0	0.039	0.020	12.227	0.012	0.012	0.000	0.000	0.000	0.000
68	A	289	ILE	0	-0.067	-0.032	16.487	0.016	0.016	0.000	0.000	0.000	0.000
69	A	290	GLU	-1	-0.938	-0.977	18.369	-0.301	-0.301	0.000	0.000	0.000	0.000
70	A	291	THR	0	-0.022	-0.010	18.796	0.048	0.048	0.000	0.000	0.000	0.000
71	A	292	SER	0	0.010	0.013	15.870	0.035	0.035	0.000	0.000	0.000	0.000
72	A	293	PRO	0	0.003	0.003	18.229	0.011	0.011	0.000	0.000	0.000	0.000
73	A	294	SER	0	-0.042	-0.040	15.068	0.035	0.035	0.000	0.000	0.000	0.000
74	A	295	LEU	0	-0.024	-0.009	12.072	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	296	ARG	1	0.901	0.954	14.755	0.318	0.318	0.000	0.000	0.000	0.000
76	A	297	VAL	0	-0.021	-0.016	12.828	0.039	0.039	0.000	0.000	0.000	0.000
77	A	298	LEU	0	0.056	0.030	11.732	-0.135	-0.135	0.000	0.000	0.000	0.000
78	A	299	ASN	0	-0.028	-0.027	11.172	0.127	0.127	0.000	0.000	0.000	0.000
79	A	300	VAL	0	0.059	0.023	11.311	-0.264	-0.264	0.000	0.000	0.000	0.000
80	A	301	GLU	-1	-0.811	-0.894	13.599	-0.522	-0.522	0.000	0.000	0.000	0.000
81	A	302	SER	0	-0.032	-0.021	14.249	-0.082	-0.082	0.000	0.000	0.000	0.000
82	A	303	ASN	0	-0.090	-0.044	12.608	-0.042	-0.042	0.000	0.000	0.000	0.000
83	A	304	PHE	0	-0.042	-0.033	16.796	0.097	0.097	0.000	0.000	0.000	0.000
84	A	305	LEU	0	-0.004	0.002	15.872	0.015	0.015	0.000	0.000	0.000	0.000
85	A	306	THR	0	-0.022	-0.028	20.139	0.035	0.035	0.000	0.000	0.000	0.000
86	A	307	PRO	0	0.017	0.012	23.185	-0.025	-0.025	0.000	0.000	0.000	0.000
87	A	308	GLU	-1	-0.834	-0.929	25.481	-0.290	-0.290	0.000	0.000	0.000	0.000
88	A	309	LEU	0	-0.061	-0.019	19.110	0.003	0.003	0.000	0.000	0.000	0.000
89	A	310	LEU	0	-0.002	-0.013	19.052	-0.021	-0.021	0.000	0.000	0.000	0.000
90	A	311	ALA	0	-0.001	0.008	22.250	0.000	0.000	0.000	0.000	0.000	0.000
91	A	312	ARG	1	0.965	0.982	23.857	0.343	0.343	0.000	0.000	0.000	0.000
92	A	313	LEU	0	-0.012	0.003	17.696	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	314	LEU	0	0.040	0.027	21.214	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	315	ARG	1	0.786	0.875	23.043	0.240	0.240	0.000	0.000	0.000	0.000
95	A	316	SER	0	-0.008	-0.020	21.199	0.000	0.000	0.000	0.000	0.000	0.000
96	A	317	THR	0	-0.039	-0.048	20.289	0.015	0.015	0.000	0.000	0.000	0.000
97	A	318	LEU	0	-0.056	-0.022	22.564	0.011	0.011	0.000	0.000	0.000	0.000
98	A	319	VAL	0	-0.012	0.006	24.234	0.021	0.021	0.000	0.000	0.000	0.000
99	A	320	THR	0	-0.011	-0.001	21.010	0.021	0.021	0.000	0.000	0.000	0.000
100	A	321	GLN	0	-0.048	-0.009	23.373	0.023	0.023	0.000	0.000	0.000	0.000
101	A	322	SER	0	0.023	0.024	19.114	0.016	0.016	0.000	0.000	0.000	0.000
102	A	323	ILE	0	-0.037	-0.010	16.790	0.003	0.003	0.000	0.000	0.000	0.000
103	A	324	VAL	0	-0.043	-0.032	18.735	0.042	0.042	0.000	0.000	0.000	0.000
104	A	325	GLU	-1	-0.896	-0.926	15.599	-0.415	-0.415	0.000	0.000	0.000	0.000
105	A	326	PHE	0	0.071	0.039	16.790	-0.075	-0.075	0.000	0.000	0.000	0.000
106	A	327	LYS	1	0.782	0.891	15.218	0.512	0.512	0.000	0.000	0.000	0.000
107	A	328	ALA	0	0.042	0.009	15.841	-0.103	-0.103	0.000	0.000	0.000	0.000
108	A	329	ASP	-1	-0.742	-0.852	18.093	-0.344	-0.344	0.000	0.000	0.000	0.000
109	A	330	ASN	0	-0.046	-0.040	18.097	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	331	GLN	0	-0.009	0.000	17.004	-0.027	-0.027	0.000	0.000	0.000	0.000
111	A	332	ARG	1	0.910	0.952	20.594	0.378	0.378	0.000	0.000	0.000	0.000
112	A	333	GLN	0	-0.008	-0.008	22.925	0.021	0.021	0.000	0.000	0.000	0.000
113	A	334	SER	0	0.019	0.013	24.667	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	335	VAL	0	-0.020	-0.011	25.594	0.005	0.005	0.000	0.000	0.000	0.000
115	A	336	LEU	0	0.026	0.017	25.080	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	337	GLY	0	0.066	0.031	28.732	0.002	0.002	0.000	0.000	0.000	0.000
117	A	338	ASN	0	0.005	-0.015	32.136	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	339	GLN	0	0.018	0.003	33.979	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	340	VAL	0	0.047	0.037	27.446	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	341	GLU	-1	-0.769	-0.890	29.683	-0.212	-0.212	0.000	0.000	0.000	0.000
121	A	342	MET	0	-0.022	-0.008	30.975	0.002	0.002	0.000	0.000	0.000	0.000
122	A	343	ASP	-1	-0.816	-0.890	29.381	-0.240	-0.240	0.000	0.000	0.000	0.000
123	A	344	MET	0	-0.028	-0.004	24.244	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	345	MET	0	-0.031	-0.001	28.463	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	346	MET	0	-0.020	0.004	30.830	0.008	0.008	0.000	0.000	0.000	0.000
126	A	347	ALA	0	0.020	0.007	27.214	0.004	0.004	0.000	0.000	0.000	0.000
127	A	348	ILE	0	-0.031	-0.023	25.573	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	349	GLU	-1	-0.808	-0.874	28.017	-0.142	-0.142	0.000	0.000	0.000	0.000
129	A	350	GLU	-1	-0.861	-0.909	30.426	-0.188	-0.188	0.000	0.000	0.000	0.000
130	A	351	ASN	0	0.010	0.018	23.808	0.013	0.013	0.000	0.000	0.000	0.000
131	A	352	GLU	-1	-0.840	-0.920	28.066	-0.138	-0.138	0.000	0.000	0.000	0.000
132	A	353	SER	0	-0.057	-0.048	23.613	0.024	0.024	0.000	0.000	0.000	0.000
133	A	354	LEU	0	-0.040	-0.014	21.138	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	355	LEU	0	-0.006	0.002	22.317	0.027	0.027	0.000	0.000	0.000	0.000
135	A	356	ARG	1	0.817	0.889	17.755	0.295	0.295	0.000	0.000	0.000	0.000
136	A	357	VAL	0	0.076	0.031	20.869	-0.037	-0.037	0.000	0.000	0.000	0.000
137	A	358	GLY	0	-0.071	-0.025	19.630	0.027	0.027	0.000	0.000	0.000	0.000
138	A	359	ILE	0	0.066	0.007	20.369	-0.047	-0.047	0.000	0.000	0.000	0.000
139	A	360	SER	0	-0.026	-0.003	23.287	0.033	0.033	0.000	0.000	0.000	0.000
140	A	361	PHE	0	0.011	0.008	26.055	0.007	0.007	0.000	0.000	0.000	0.000
141	A	362	ALA	0	-0.016	-0.008	29.172	0.013	0.013	0.000	0.000	0.000	0.000
142	A	363	SER	0	-0.024	-0.019	32.400	0.018	0.018	0.000	0.000	0.000	0.000
143	A	364	MET	0	0.007	-0.016	34.156	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	365	GLU	-1	-0.855	-0.905	36.191	-0.133	-0.133	0.000	0.000	0.000	0.000
145	A	366	ALA	0	0.053	0.012	31.577	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	367	ARG	1	0.844	0.910	30.654	0.157	0.157	0.000	0.000	0.000	0.000
147	A	368	HIS	0	-0.047	-0.013	32.159	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	369	ARG	1	0.833	0.868	33.906	0.143	0.143	0.000	0.000	0.000	0.000
149	A	370	VAL	0	-0.003	0.005	27.400	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	371	SER	0	-0.071	-0.043	29.730	0.000	0.000	0.000	0.000	0.000	0.000
151	A	372	GLU	-1	-0.827	-0.916	31.026	-0.109	-0.109	0.000	0.000	0.000	0.000
152	A	373	ALA	0	-0.008	0.007	30.080	0.004	0.004	0.000	0.000	0.000	0.000
153	A	374	LEU	0	-0.026	-0.011	25.091	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	375	GLU	-1	-0.926	-0.960	28.336	-0.118	-0.118	0.000	0.000	0.000	0.000
155	A	376	ARG	1	0.798	0.892	30.315	0.170	0.170	0.000	0.000	0.000	0.000
156	A	377	ASN	0	-0.006	-0.018	26.963	0.022	0.022	0.000	0.000	0.000	0.000
157	A	378	TYR	0	0.014	0.003	26.029	0.007	0.007	0.000	0.000	0.000	0.000
158	A	379	GLU	-1	-0.760	-0.845	28.739	-0.068	-0.068	0.000	0.000	0.000	0.000
159	A	380	ARG	1	0.806	0.920	27.645	0.170	0.170	0.000	0.000	0.000	0.000
160	A	381	VAL	0	-0.037	-0.021	25.925	0.007	0.007	0.000	0.000	0.000	0.000
161	A	382	ARG	1	0.760	0.834	29.222	0.077	0.077	0.000	0.000	0.000	0.000
162	A	383	LEU	0	0.036	0.006	31.230	0.011	0.011	0.000	0.000	0.000	0.000
163	A	384	ARG	1	0.946	0.978	26.768	0.110	0.110	0.000	0.000	0.000	0.000
164	A	385	ARG	1	0.872	0.931	24.999	0.093	0.093	0.000	0.000	0.000	0.000
165	A	386	LEU	0	-0.022	0.000	31.247	0.009	0.009	0.000	0.000	0.000	0.000
166	A	387	GLY	0	0.001	0.018	34.432	0.004	0.004	0.000	0.000	0.000	0.000
167	A	388	LYS	1	0.922	0.964	35.991	0.071	0.071	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:222:THR)