FMO DATABASE

FMODB ID: 4J19N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1239904.089319
FMO2-HF: Nuclear repulsion	1186251.270812
FMO2-HF: Total energy	-53652.818508
FMO2-MP2: Total energy	-53809.992038

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.
-12.294	-9.098	10.955	-7.2	-6.948	-0.05

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 : 0.059 / q_NPA : 0.020

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	0.007	-0.007	3.563	-0.617	1.249	0.002	-0.981	-0.887	0.004
4	A	0	ASP	-1	-0.782	-0.852	1.958	-15.014	-14.828	9.875	-5.382	-4.678	-0.053
5	A	515	LEU	0	0.020	0.026	4.634	1.396	1.538	-0.001	-0.023	-0.118	0.000
6	A	516	TYR	0	0.006	0.005	7.259	0.744	0.744	0.000	0.000	0.000	0.000
7	A	517	GLU	-1	-0.805	-0.878	7.487	-0.786	-0.786	0.000	0.000	0.000	0.000
8	A	518	MET	0	0.000	0.024	8.323	0.424	0.424	0.000	0.000	0.000	0.000
9	A	519	SER	0	-0.079	-0.062	9.969	0.369	0.369	0.000	0.000	0.000	0.000
10	A	520	LYS	1	0.824	0.885	12.103	1.168	1.168	0.000	0.000	0.000	0.000
11	A	521	ALA	0	0.003	0.006	12.735	0.137	0.137	0.000	0.000	0.000	0.000
12	A	522	LEU	0	0.016	0.004	13.235	0.127	0.127	0.000	0.000	0.000	0.000
13	A	523	ALA	0	-0.060	-0.014	15.906	0.102	0.102	0.000	0.000	0.000	0.000
14	A	524	VAL	0	-0.046	-0.021	17.874	0.066	0.066	0.000	0.000	0.000	0.000
15	A	525	GLY	0	-0.017	0.009	19.237	0.041	0.041	0.000	0.000	0.000	0.000
16	A	526	ARG	1	0.912	0.929	20.408	0.265	0.265	0.000	0.000	0.000	0.000
17	A	527	SER	0	-0.032	-0.040	23.048	0.028	0.028	0.000	0.000	0.000	0.000
18	A	528	PRO	0	0.096	0.024	22.316	-0.030	-0.030	0.000	0.000	0.000	0.000
19	A	529	GLN	0	0.053	0.036	21.304	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	530	ASP	-1	-0.803	-0.860	20.154	-0.295	-0.295	0.000	0.000	0.000	0.000
21	A	531	ILE	0	-0.005	0.003	17.253	-0.052	-0.052	0.000	0.000	0.000	0.000
22	A	532	ALA	0	0.015	0.024	16.502	-0.065	-0.065	0.000	0.000	0.000	0.000
23	A	533	ALA	0	0.044	0.025	16.459	-0.015	-0.015	0.000	0.000	0.000	0.000
24	A	534	THR	0	-0.049	-0.036	12.867	-0.028	-0.028	0.000	0.000	0.000	0.000
25	A	535	SER	0	-0.009	-0.044	12.180	-0.143	-0.143	0.000	0.000	0.000	0.000
26	A	536	GLU	-1	-0.854	-0.921	11.683	-0.290	-0.290	0.000	0.000	0.000	0.000
27	A	537	GLN	0	-0.048	-0.017	10.795	-0.023	-0.023	0.000	0.000	0.000	0.000
28	A	538	PHE	0	0.032	-0.001	6.478	0.087	0.087	0.000	0.000	0.000	0.000
29	A	539	ILE	0	-0.010	0.006	6.950	-0.187	-0.187	0.000	0.000	0.000	0.000
30	A	540	ALA	0	-0.001	0.004	8.489	0.236	0.236	0.000	0.000	0.000	0.000
31	A	541	SER	0	-0.015	-0.019	5.902	0.315	0.315	0.000	0.000	0.000	0.000
32	A	542	THR	0	-0.076	-0.064	2.420	0.252	0.962	1.077	-0.768	-1.019	-0.001
33	A	543	PHE	0	-0.048	-0.026	4.422	1.826	1.973	-0.001	-0.005	-0.140	0.000
34	A	544	HIS	0	-0.069	-0.015	5.872	-0.782	-0.782	0.000	0.000	0.000	0.000
35	A	545	ALA	0	-0.009	-0.006	9.553	-0.060	-0.060	0.000	0.000	0.000	0.000
36	A	546	ARG	1	0.923	0.978	12.248	-0.233	-0.233	0.000	0.000	0.000	0.000
37	A	547	SER	0	0.025	-0.008	13.557	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	548	GLN	0	-0.017	-0.004	15.502	0.015	0.015	0.000	0.000	0.000	0.000
39	A	549	VAL	0	-0.041	-0.027	16.508	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	550	LEU	0	-0.049	-0.004	19.096	0.021	0.021	0.000	0.000	0.000	0.000
41	A	551	LEU	0	0.009	-0.018	21.501	-0.024	-0.024	0.000	0.000	0.000	0.000
42	A	552	PRO	0	-0.016	0.009	24.807	0.017	0.017	0.000	0.000	0.000	0.000
43	A	553	ASP	-1	-0.770	-0.886	28.294	-0.103	-0.103	0.000	0.000	0.000	0.000
44	A	554	ASP	-1	-0.906	-0.959	31.266	-0.111	-0.111	0.000	0.000	0.000	0.000
45	A	555	ASN	0	-0.078	-0.036	34.417	0.004	0.004	0.000	0.000	0.000	0.000
46	A	556	GLY	0	-0.018	0.000	31.312	0.005	0.005	0.000	0.000	0.000	0.000
47	A	557	LYS	1	0.794	0.890	31.101	0.088	0.088	0.000	0.000	0.000	0.000
48	A	558	LEU	0	0.007	0.017	25.054	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	559	GLN	0	-0.036	-0.007	27.050	0.018	0.018	0.000	0.000	0.000	0.000
50	A	560	PRO	0	-0.002	-0.012	23.941	-0.019	-0.019	0.000	0.000	0.000	0.000
51	A	561	LEU	0	0.057	0.016	26.703	0.002	0.002	0.000	0.000	0.000	0.000
52	A	562	THR	0	-0.065	-0.020	28.193	0.007	0.007	0.000	0.000	0.000	0.000
53	A	563	HIS	0	-0.001	0.000	24.037	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	564	PRO	0	0.022	0.019	20.508	0.007	0.007	0.000	0.000	0.000	0.000
55	A	565	GLN	0	0.004	-0.021	23.367	0.020	0.020	0.000	0.000	0.000	0.000
56	A	566	GLY	0	-0.046	-0.029	21.059	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	567	MET	0	-0.056	-0.004	18.039	0.014	0.014	0.000	0.000	0.000	0.000
58	A	568	THR	0	-0.071	-0.071	21.497	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	569	PRO	0	-0.046	-0.020	23.703	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	570	TRP	0	0.024	0.007	21.803	0.010	0.010	0.000	0.000	0.000	0.000
61	A	571	ASP	-1	-0.867	-0.933	25.826	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	572	ASP	-1	-0.883	-0.952	27.769	-0.039	-0.039	0.000	0.000	0.000	0.000
63	A	573	ALA	0	0.051	0.032	29.289	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	574	ILE	0	-0.049	-0.035	26.378	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	575	ALA	0	0.007	0.003	25.107	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	576	GLN	0	-0.016	-0.036	26.179	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	577	TRP	0	0.002	0.000	26.101	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	578	SER	0	-0.038	-0.040	23.383	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	579	PHE	0	0.005	-0.012	24.703	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	580	ASP	-1	-0.870	-0.932	26.087	-0.100	-0.100	0.000	0.000	0.000	0.000
71	A	581	LYS	1	0.833	0.919	28.327	0.072	0.072	0.000	0.000	0.000	0.000
72	A	582	GLY	0	-0.010	0.011	24.719	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	583	LEU	0	-0.063	-0.032	23.858	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	584	PRO	0	0.027	0.033	19.858	0.000	0.000	0.000	0.000	0.000	0.000
75	A	585	ALA	0	0.006	0.000	21.755	0.012	0.012	0.000	0.000	0.000	0.000
76	A	586	GLY	0	0.003	0.010	21.309	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	587	ALA	0	0.019	0.010	18.942	0.000	0.000	0.000	0.000	0.000	0.000
78	A	588	GLY	0	0.005	-0.018	19.447	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	589	THR	0	-0.061	-0.022	20.466	-0.022	-0.022	0.000	0.000	0.000	0.000
80	A	590	ASP	-1	-0.880	-0.950	23.512	0.030	0.030	0.000	0.000	0.000	0.000
81	A	591	THR	0	-0.034	-0.010	26.154	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	592	LEU	0	-0.001	-0.014	25.744	0.000	0.000	0.000	0.000	0.000	0.000
83	A	593	PRO	0	0.035	0.029	24.488	0.007	0.007	0.000	0.000	0.000	0.000
84	A	594	GLY	0	-0.030	-0.024	24.074	0.017	0.017	0.000	0.000	0.000	0.000
85	A	595	VAL	0	-0.062	-0.001	22.506	0.012	0.012	0.000	0.000	0.000	0.000
86	A	596	PRO	0	-0.005	-0.006	20.933	0.008	0.008	0.000	0.000	0.000	0.000
87	A	597	TYR	0	0.067	0.014	18.249	0.022	0.022	0.000	0.000	0.000	0.000
88	A	598	GLN	0	-0.028	-0.013	14.729	0.004	0.004	0.000	0.000	0.000	0.000
89	A	599	ILE	0	0.015	0.006	18.375	-0.015	-0.015	0.000	0.000	0.000	0.000
90	A	600	LEU	0	0.015	0.002	14.493	0.001	0.001	0.000	0.000	0.000	0.000
91	A	601	PRO	0	0.017	0.013	18.517	-0.022	-0.022	0.000	0.000	0.000	0.000
92	A	602	LEU	0	-0.005	0.001	16.157	-0.040	-0.040	0.000	0.000	0.000	0.000
93	A	603	LYS	1	0.862	0.923	18.991	0.213	0.213	0.000	0.000	0.000	0.000
94	A	604	SER	0	-0.002	-0.015	19.563	-0.043	-0.043	0.000	0.000	0.000	0.000
95	A	605	GLY	0	-0.002	-0.004	21.796	0.029	0.029	0.000	0.000	0.000	0.000
96	A	606	GLU	-1	-0.871	-0.950	23.871	-0.174	-0.174	0.000	0.000	0.000	0.000
97	A	607	LYS	1	0.879	0.955	25.618	0.176	0.176	0.000	0.000	0.000	0.000
98	A	608	THR	0	0.042	0.015	22.701	-0.031	-0.031	0.000	0.000	0.000	0.000
99	A	609	TYR	0	-0.053	-0.056	22.154	0.024	0.024	0.000	0.000	0.000	0.000
100	A	610	GLY	0	0.047	0.020	22.065	0.004	0.004	0.000	0.000	0.000	0.000
101	A	611	LEU	0	-0.038	0.003	20.252	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	612	VAL	0	-0.017	-0.007	14.547	-0.019	-0.019	0.000	0.000	0.000	0.000
103	A	613	VAL	0	0.008	0.022	17.733	0.020	0.020	0.000	0.000	0.000	0.000
104	A	614	VAL	0	0.022	-0.005	12.249	-0.011	-0.011	0.000	0.000	0.000	0.000
105	A	615	GLU	-1	-0.792	-0.865	15.493	0.146	0.146	0.000	0.000	0.000	0.000
106	A	616	PRO	0	-0.010	0.004	12.953	0.028	0.028	0.000	0.000	0.000	0.000
107	A	617	GLY	0	0.017	0.015	13.740	-0.033	-0.033	0.000	0.000	0.000	0.000
108	A	618	ASN	0	-0.030	-0.025	13.883	-0.125	-0.125	0.000	0.000	0.000	0.000
109	A	619	LEU	0	0.076	0.033	14.246	0.067	0.067	0.000	0.000	0.000	0.000
110	A	620	ARG	1	0.954	0.969	15.628	-0.467	-0.467	0.000	0.000	0.000	0.000
111	A	621	GLN	0	-0.010	-0.001	8.658	-0.268	-0.268	0.000	0.000	0.000	0.000
112	A	622	LEU	0	0.041	0.019	10.148	0.085	0.085	0.000	0.000	0.000	0.000
113	A	623	MET	0	-0.009	0.006	12.005	-0.090	-0.090	0.000	0.000	0.000	0.000
114	A	624	ILE	0	-0.034	0.002	11.353	-0.057	-0.057	0.000	0.000	0.000	0.000
115	A	625	PRO	0	0.045	0.008	12.234	-0.027	-0.027	0.000	0.000	0.000	0.000
116	A	626	GLU	-1	-0.865	-0.927	8.838	-0.038	-0.038	0.000	0.000	0.000	0.000
117	A	627	GLN	0	-0.009	-0.005	5.455	-0.303	-0.303	0.000	0.000	0.000	0.000
118	A	628	GLN	0	0.014	-0.002	8.972	-0.280	-0.280	0.000	0.000	0.000	0.000
119	A	629	ARG	1	0.902	0.949	11.184	-0.039	-0.039	0.000	0.000	0.000	0.000
120	A	630	LEU	0	-0.017	-0.002	3.483	-0.259	-0.114	0.003	-0.041	-0.106	0.000
121	A	631	LEU	0	0.012	-0.001	8.189	-0.285	-0.285	0.000	0.000	0.000	0.000
122	A	632	GLU	-1	-0.918	-0.952	9.559	-0.380	-0.380	0.000	0.000	0.000	0.000
123	A	633	THR	0	-0.005	-0.001	9.486	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	634	PHE	0	0.026	-0.015	4.828	0.073	0.073	0.000	0.000	0.000	0.000
125	A	635	THR	0	-0.042	-0.028	10.281	0.105	0.105	0.000	0.000	0.000	0.000
126	A	636	LEU	0	0.020	0.017	13.788	0.052	0.052	0.000	0.000	0.000	0.000
127	A	637	LEU	0	-0.019	-0.011	11.055	0.052	0.052	0.000	0.000	0.000	0.000
128	A	638	VAL	0	0.015	0.004	12.941	0.064	0.064	0.000	0.000	0.000	0.000
129	A	639	ALA	0	0.006	0.010	15.539	0.069	0.069	0.000	0.000	0.000	0.000
130	A	640	ASN	0	0.007	-0.002	17.268	0.083	0.083	0.000	0.000	0.000	0.000
131	A	641	ALA	0	-0.044	-0.012	17.596	0.042	0.042	0.000	0.000	0.000	0.000
132	A	642	LEU	0	0.026	0.008	19.537	0.045	0.045	0.000	0.000	0.000	0.000
133	A	643	GLU	-1	-0.765	-0.814	21.724	-0.254	-0.254	0.000	0.000	0.000	0.000
134	A	644	ARG	1	0.868	0.933	19.300	0.468	0.468	0.000	0.000	0.000	0.000
135	A	645	LEU	0	-0.021	-0.013	22.306	0.027	0.027	0.000	0.000	0.000	0.000
136	A	646	THR	0	0.001	-0.007	25.403	0.029	0.029	0.000	0.000	0.000	0.000
137	A	647	LYS	1	0.826	0.891	26.932	0.257	0.257	0.000	0.000	0.000	0.000
138	A	648	LEU	0	-0.026	-0.006	26.585	0.013	0.013	0.000	0.000	0.000	0.000
139	A	649	ALA	0	0.018	0.012	29.501	0.014	0.014	0.000	0.000	0.000	0.000
140	A	650	ALA	0	-0.028	0.010	31.318	0.013	0.013	0.000	0.000	0.000	0.000
141	A	651	ALA	0	-0.055	-0.019	33.059	0.010	0.010	0.000	0.000	0.000	0.000
142	A	652	LEU	0	-0.096	-0.053	32.088	0.017	0.017	0.000	0.000	0.000	0.000

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