FMO DATABASE

FMODB ID: 5J12Z

Calculation Name: 4QPR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4QPR

Chain ID: A

ChEMBL ID:

UniProt ID: P21865

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	142
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1242607.829202
FMO2-HF: Nuclear repulsion	1188954.872045
FMO2-HF: Total energy	-53652.957157
FMO2-MP2: Total energy	-53810.093493

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:-3:GLY)

Summations of interaction energy for fragment #1(A:-3:GLY)

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.
-12.146	-10.181	13.049	-7.472	-7.541	-0.057

Interaction energy analysis for fragmet #1(A:-3:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.040 / 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	-1	MET	0	-0.001	-0.005	3.599	-0.435	1.866	-0.004	-1.275	-1.022	0.003
4	A	0	ASP	-1	-0.779	-0.850	1.919	-14.493	-16.028	11.423	-5.112	-4.776	-0.058
5	A	515	LEU	0	0.041	0.030	4.872	1.191	1.308	-0.001	-0.014	-0.102	0.000
6	A	516	TYR	0	-0.003	0.009	7.384	0.724	0.724	0.000	0.000	0.000	0.000
7	A	517	GLU	-1	-0.799	-0.880	8.219	-0.731	-0.731	0.000	0.000	0.000	0.000
8	A	518	MET	0	-0.002	0.026	8.467	0.372	0.372	0.000	0.000	0.000	0.000
9	A	519	SER	0	-0.068	-0.055	10.215	0.330	0.330	0.000	0.000	0.000	0.000
10	A	520	LYS	1	0.821	0.885	12.540	1.095	1.095	0.000	0.000	0.000	0.000
11	A	521	ALA	0	0.013	0.008	13.034	0.127	0.127	0.000	0.000	0.000	0.000
12	A	522	LEU	0	0.017	0.001	13.127	0.119	0.119	0.000	0.000	0.000	0.000
13	A	523	ALA	0	-0.047	-0.008	16.018	0.093	0.093	0.000	0.000	0.000	0.000
14	A	524	VAL	0	-0.042	-0.017	17.953	0.063	0.063	0.000	0.000	0.000	0.000
15	A	525	GLY	0	-0.023	0.008	19.182	0.045	0.045	0.000	0.000	0.000	0.000
16	A	526	ARG	1	0.912	0.932	20.607	0.256	0.256	0.000	0.000	0.000	0.000
17	A	527	SER	0	-0.010	-0.030	23.564	0.023	0.023	0.000	0.000	0.000	0.000
18	A	528	PRO	0	0.084	0.011	22.366	-0.028	-0.028	0.000	0.000	0.000	0.000
19	A	529	GLN	0	0.041	0.033	21.269	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	530	ASP	-1	-0.782	-0.855	20.186	-0.282	-0.282	0.000	0.000	0.000	0.000
21	A	531	ILE	0	-0.007	0.012	17.240	-0.052	-0.052	0.000	0.000	0.000	0.000
22	A	532	ALA	0	0.018	0.031	16.391	-0.062	-0.062	0.000	0.000	0.000	0.000
23	A	533	ALA	0	0.059	0.029	16.153	-0.026	-0.026	0.000	0.000	0.000	0.000
24	A	534	THR	0	-0.070	-0.051	13.067	-0.030	-0.030	0.000	0.000	0.000	0.000
25	A	535	SER	0	-0.012	-0.041	12.159	-0.143	-0.143	0.000	0.000	0.000	0.000
26	A	536	GLU	-1	-0.847	-0.924	11.420	-0.289	-0.289	0.000	0.000	0.000	0.000
27	A	537	GLN	0	-0.047	-0.015	10.923	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	538	PHE	0	0.024	0.003	6.534	0.073	0.073	0.000	0.000	0.000	0.000
29	A	539	ILE	0	0.008	-0.001	6.803	-0.187	-0.187	0.000	0.000	0.000	0.000
30	A	540	ALA	0	-0.003	0.007	8.299	0.243	0.243	0.000	0.000	0.000	0.000
31	A	541	SER	0	-0.017	-0.013	5.971	0.327	0.327	0.000	0.000	0.000	0.000
32	A	542	THR	0	-0.071	-0.059	2.306	0.450	0.989	1.589	-0.949	-1.179	-0.001
33	A	543	PHE	0	-0.037	-0.022	4.150	2.110	2.308	-0.001	-0.009	-0.188	0.000
34	A	544	HIS	0	-0.061	-0.015	5.609	-0.906	-0.906	0.000	0.000	0.000	0.000
35	A	545	ALA	0	-0.028	-0.010	9.260	-0.084	-0.084	0.000	0.000	0.000	0.000
36	A	546	ARG	1	0.865	0.945	11.926	-0.209	-0.209	0.000	0.000	0.000	0.000
37	A	547	SER	0	0.027	-0.010	13.519	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	548	GLN	0	-0.026	-0.011	15.411	0.017	0.017	0.000	0.000	0.000	0.000
39	A	549	VAL	0	-0.040	-0.019	16.270	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	550	LEU	0	-0.042	0.000	18.807	0.025	0.025	0.000	0.000	0.000	0.000
41	A	551	LEU	0	0.010	-0.012	21.433	-0.025	-0.025	0.000	0.000	0.000	0.000
42	A	552	PRO	0	-0.025	0.003	24.649	0.017	0.017	0.000	0.000	0.000	0.000
43	A	553	ASP	-1	-0.753	-0.873	28.195	-0.096	-0.096	0.000	0.000	0.000	0.000
44	A	554	ASP	-1	-0.894	-0.959	31.230	-0.106	-0.106	0.000	0.000	0.000	0.000
45	A	555	ASN	0	-0.106	-0.049	34.263	0.006	0.006	0.000	0.000	0.000	0.000
46	A	556	GLY	0	-0.009	-0.001	31.118	0.004	0.004	0.000	0.000	0.000	0.000
47	A	557	LYS	1	0.778	0.885	30.878	0.086	0.086	0.000	0.000	0.000	0.000
48	A	558	LEU	0	0.013	0.017	24.944	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	559	GLN	0	-0.024	-0.006	26.953	0.017	0.017	0.000	0.000	0.000	0.000
50	A	560	PRO	0	0.007	-0.003	23.919	-0.018	-0.018	0.000	0.000	0.000	0.000
51	A	561	LEU	0	0.020	0.007	26.442	0.003	0.003	0.000	0.000	0.000	0.000
52	A	562	THR	0	-0.056	-0.031	27.212	0.009	0.009	0.000	0.000	0.000	0.000
53	A	563	HIS	0	0.022	0.009	23.513	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	564	PRO	0	0.022	0.019	19.952	0.007	0.007	0.000	0.000	0.000	0.000
55	A	565	GLN	0	0.005	-0.014	22.866	0.022	0.022	0.000	0.000	0.000	0.000
56	A	566	GLY	0	-0.025	-0.015	21.158	0.004	0.004	0.000	0.000	0.000	0.000
57	A	567	MET	0	-0.031	0.009	17.594	0.011	0.011	0.000	0.000	0.000	0.000
58	A	568	THR	0	-0.052	-0.060	21.228	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	569	PRO	0	-0.042	-0.016	23.422	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	570	TRP	0	0.033	0.004	21.188	0.011	0.011	0.000	0.000	0.000	0.000
61	A	571	ASP	-1	-0.855	-0.921	25.672	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	572	ASP	-1	-0.880	-0.946	27.449	-0.034	-0.034	0.000	0.000	0.000	0.000
63	A	573	ALA	0	0.037	0.029	29.129	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	574	ILE	0	-0.042	-0.036	25.848	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	575	ALA	0	0.011	0.008	25.076	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	576	GLN	0	0.000	-0.021	26.021	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	577	TRP	0	-0.020	-0.016	25.761	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	578	SER	0	-0.036	-0.034	23.063	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	579	PHE	0	0.015	-0.006	24.568	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	580	ASP	-1	-0.848	-0.927	25.976	-0.099	-0.099	0.000	0.000	0.000	0.000
71	A	581	LYS	1	0.845	0.930	28.153	0.069	0.069	0.000	0.000	0.000	0.000
72	A	582	GLY	0	0.007	0.021	24.543	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	583	LEU	0	-0.037	-0.028	23.655	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	584	PRO	0	0.017	0.022	19.469	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	585	ALA	0	0.004	0.001	21.239	0.012	0.012	0.000	0.000	0.000	0.000
76	A	586	GLY	0	0.017	0.014	20.782	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	587	ALA	0	0.009	0.004	18.477	0.001	0.001	0.000	0.000	0.000	0.000
78	A	588	GLY	0	0.002	-0.018	18.948	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	589	THR	0	-0.043	-0.015	20.198	-0.025	-0.025	0.000	0.000	0.000	0.000
80	A	590	ASP	-1	-0.882	-0.953	23.113	0.032	0.032	0.000	0.000	0.000	0.000
81	A	591	THR	0	-0.046	-0.013	25.739	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	592	LEU	0	0.018	0.003	25.305	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	593	PRO	0	0.024	0.013	23.977	0.009	0.009	0.000	0.000	0.000	0.000
84	A	594	GLY	0	-0.019	-0.013	23.446	0.019	0.019	0.000	0.000	0.000	0.000
85	A	595	VAL	0	-0.033	0.009	22.028	0.009	0.009	0.000	0.000	0.000	0.000
86	A	596	PRO	0	-0.021	-0.016	20.539	0.011	0.011	0.000	0.000	0.000	0.000
87	A	597	TYR	0	0.009	-0.013	17.802	0.029	0.029	0.000	0.000	0.000	0.000
88	A	598	GLN	0	-0.030	-0.013	14.430	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	599	ILE	0	0.025	0.006	18.028	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	600	LEU	0	0.022	0.011	14.216	0.002	0.002	0.000	0.000	0.000	0.000
91	A	601	PRO	0	0.010	0.014	18.197	-0.025	-0.025	0.000	0.000	0.000	0.000
92	A	602	LEU	0	-0.003	-0.004	16.183	-0.033	-0.033	0.000	0.000	0.000	0.000
93	A	603	LYS	1	0.791	0.892	19.051	0.198	0.198	0.000	0.000	0.000	0.000
94	A	604	SER	0	0.008	-0.012	19.484	-0.044	-0.044	0.000	0.000	0.000	0.000
95	A	605	GLY	0	0.021	0.003	21.813	0.029	0.029	0.000	0.000	0.000	0.000
96	A	606	GLU	-1	-0.864	-0.924	23.742	-0.172	-0.172	0.000	0.000	0.000	0.000
97	A	607	LYS	1	0.844	0.912	25.067	0.180	0.180	0.000	0.000	0.000	0.000
98	A	608	THR	0	0.015	0.019	22.735	-0.030	-0.030	0.000	0.000	0.000	0.000
99	A	609	TYR	0	-0.037	-0.048	22.250	0.023	0.023	0.000	0.000	0.000	0.000
100	A	610	GLY	0	0.036	0.012	21.998	0.001	0.001	0.000	0.000	0.000	0.000
101	A	611	LEU	0	-0.042	-0.009	20.110	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	612	VAL	0	-0.006	-0.006	14.293	-0.023	-0.023	0.000	0.000	0.000	0.000
103	A	613	VAL	0	0.009	0.024	17.509	0.019	0.019	0.000	0.000	0.000	0.000
104	A	614	VAL	0	0.013	-0.010	12.020	-0.017	-0.017	0.000	0.000	0.000	0.000
105	A	615	GLU	-1	-0.787	-0.866	15.173	0.154	0.154	0.000	0.000	0.000	0.000
106	A	616	PRO	0	0.007	0.016	12.405	0.031	0.031	0.000	0.000	0.000	0.000
107	A	617	GLY	0	0.015	0.006	13.306	-0.034	-0.034	0.000	0.000	0.000	0.000
108	A	618	ASN	0	-0.023	-0.023	13.725	-0.143	-0.143	0.000	0.000	0.000	0.000
109	A	619	LEU	0	0.059	0.035	14.070	0.091	0.091	0.000	0.000	0.000	0.000
110	A	620	ARG	1	0.912	0.940	14.932	-0.508	-0.508	0.000	0.000	0.000	0.000
111	A	621	GLN	0	0.011	0.007	8.507	-0.293	-0.293	0.000	0.000	0.000	0.000
112	A	622	LEU	0	0.039	0.019	9.708	0.126	0.126	0.000	0.000	0.000	0.000
113	A	623	MET	0	-0.001	0.012	11.490	-0.097	-0.097	0.000	0.000	0.000	0.000
114	A	624	ILE	0	-0.027	0.009	10.624	-0.059	-0.059	0.000	0.000	0.000	0.000
115	A	625	PRO	0	0.030	0.000	11.563	-0.033	-0.033	0.000	0.000	0.000	0.000
116	A	626	GLU	-1	-0.832	-0.894	8.314	-0.087	-0.087	0.000	0.000	0.000	0.000
117	A	627	GLN	0	-0.004	0.002	4.784	-0.557	-0.531	-0.001	0.000	-0.024	0.000
118	A	628	GLN	0	0.003	-0.006	8.318	-0.303	-0.303	0.000	0.000	0.000	0.000
119	A	629	ARG	1	0.887	0.921	10.555	-0.046	-0.046	0.000	0.000	0.000	0.000
120	A	630	LEU	0	-0.017	0.011	2.942	-0.446	-0.127	0.044	-0.113	-0.250	-0.001
121	A	631	LEU	0	0.016	0.004	7.641	-0.278	-0.278	0.000	0.000	0.000	0.000
122	A	632	GLU	-1	-0.918	-0.950	9.353	-0.368	-0.368	0.000	0.000	0.000	0.000
123	A	633	THR	0	-0.015	-0.019	9.253	-0.012	-0.012	0.000	0.000	0.000	0.000
124	A	634	PHE	0	0.015	-0.024	4.808	0.035	0.035	0.000	0.000	0.000	0.000
125	A	635	THR	0	-0.042	-0.032	10.162	0.112	0.112	0.000	0.000	0.000	0.000
126	A	636	LEU	0	0.031	0.020	13.693	0.055	0.055	0.000	0.000	0.000	0.000
127	A	637	LEU	0	-0.028	-0.018	10.988	0.051	0.051	0.000	0.000	0.000	0.000
128	A	638	VAL	0	0.012	0.006	13.062	0.060	0.060	0.000	0.000	0.000	0.000
129	A	639	ALA	0	0.008	0.017	15.669	0.066	0.066	0.000	0.000	0.000	0.000
130	A	640	ASN	0	0.007	-0.003	17.037	0.084	0.084	0.000	0.000	0.000	0.000
131	A	641	ALA	0	-0.034	-0.008	17.485	0.038	0.038	0.000	0.000	0.000	0.000
132	A	642	LEU	0	0.024	0.007	19.468	0.041	0.041	0.000	0.000	0.000	0.000
133	A	643	GLU	-1	-0.767	-0.809	21.663	-0.244	-0.244	0.000	0.000	0.000	0.000
134	A	644	ARG	1	0.822	0.906	19.367	0.451	0.451	0.000	0.000	0.000	0.000
135	A	645	LEU	0	-0.031	-0.011	22.351	0.027	0.027	0.000	0.000	0.000	0.000
136	A	646	THR	0	0.004	-0.006	25.319	0.028	0.028	0.000	0.000	0.000	0.000
137	A	647	LYS	1	0.828	0.893	27.031	0.249	0.249	0.000	0.000	0.000	0.000
138	A	648	LEU	0	-0.027	-0.010	26.542	0.013	0.013	0.000	0.000	0.000	0.000
139	A	649	ALA	0	0.018	0.010	29.458	0.013	0.013	0.000	0.000	0.000	0.000
140	A	650	ALA	0	-0.031	-0.007	31.323	0.013	0.013	0.000	0.000	0.000	0.000
141	A	651	ALA	0	-0.048	-0.015	32.952	0.010	0.010	0.000	0.000	0.000	0.000
142	A	652	LEU	0	-0.100	-0.044	32.249	0.015	0.015	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:-3:GLY)