FMO DATABASE

FMODB ID: KG493

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	OptH
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	-1239974.769525
FMO2-HF: Nuclear repulsion	1186322.330702
FMO2-HF: Total energy	-53652.438823
FMO2-MP2: Total energy	-53809.619328

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.
-12.039	-15.021	17.626	-8.173	-6.473	-0.052

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 : 0.064 / q_NPA : 0.012

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	-0.005	-0.015	3.595	-0.748	1.044	0.001	-0.936	-0.857	0.004
4	A	0	ASP	-1	-0.772	-0.857	1.737	-15.203	-21.200	17.020	-6.639	-4.384	-0.055
5	A	515	LEU	0	0.003	0.017	4.730	1.419	1.552	-0.001	-0.015	-0.117	0.000
6	A	516	TYR	0	0.005	0.002	7.137	0.758	0.758	0.000	0.000	0.000	0.000
7	A	517	GLU	-1	-0.848	-0.908	7.539	-0.818	-0.818	0.000	0.000	0.000	0.000
8	A	518	MET	0	-0.008	0.023	8.406	0.418	0.418	0.000	0.000	0.000	0.000
9	A	519	SER	0	-0.095	-0.084	10.054	0.373	0.373	0.000	0.000	0.000	0.000
10	A	520	LYS	1	0.885	0.935	12.545	1.098	1.098	0.000	0.000	0.000	0.000
11	A	521	ALA	0	0.004	0.011	12.823	0.137	0.137	0.000	0.000	0.000	0.000
12	A	522	LEU	0	0.006	-0.007	13.202	0.131	0.131	0.000	0.000	0.000	0.000
13	A	523	ALA	0	-0.084	-0.030	15.988	0.100	0.100	0.000	0.000	0.000	0.000
14	A	524	VAL	0	-0.046	-0.020	17.979	0.068	0.068	0.000	0.000	0.000	0.000
15	A	525	GLY	0	-0.013	0.011	19.344	0.040	0.040	0.000	0.000	0.000	0.000
16	A	526	ARG	1	0.913	0.939	20.476	0.274	0.274	0.000	0.000	0.000	0.000
17	A	527	SER	0	0.013	0.007	23.101	0.026	0.026	0.000	0.000	0.000	0.000
18	A	528	PRO	0	0.090	0.025	22.377	-0.030	-0.030	0.000	0.000	0.000	0.000
19	A	529	GLN	0	0.043	0.029	21.358	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	530	ASP	-1	-0.846	-0.910	20.126	-0.327	-0.327	0.000	0.000	0.000	0.000
21	A	531	ILE	0	-0.023	-0.014	17.235	-0.055	-0.055	0.000	0.000	0.000	0.000
22	A	532	ALA	0	0.012	0.015	16.557	-0.069	-0.069	0.000	0.000	0.000	0.000
23	A	533	ALA	0	0.041	0.022	16.494	-0.020	-0.020	0.000	0.000	0.000	0.000
24	A	534	THR	0	-0.031	-0.014	12.934	-0.037	-0.037	0.000	0.000	0.000	0.000
25	A	535	SER	0	-0.007	-0.041	12.219	-0.158	-0.158	0.000	0.000	0.000	0.000
26	A	536	GLU	-1	-0.853	-0.918	11.719	-0.334	-0.334	0.000	0.000	0.000	0.000
27	A	537	GLN	0	-0.034	-0.008	10.659	-0.077	-0.077	0.000	0.000	0.000	0.000
28	A	538	PHE	0	0.018	-0.016	6.673	0.063	0.063	0.000	0.000	0.000	0.000
29	A	539	ILE	0	-0.006	0.012	6.966	-0.233	-0.233	0.000	0.000	0.000	0.000
30	A	540	ALA	0	-0.008	-0.001	8.483	0.219	0.219	0.000	0.000	0.000	0.000
31	A	541	SER	0	-0.067	-0.038	6.727	0.115	0.115	0.000	0.000	0.000	0.000
32	A	542	THR	0	-0.023	-0.016	2.508	0.280	1.038	0.606	-0.542	-0.823	-0.001
33	A	543	PHE	0	-0.046	-0.026	4.396	1.868	2.022	-0.001	-0.005	-0.149	0.000
34	A	544	HIS	0	-0.055	-0.006	6.452	-0.575	-0.575	0.000	0.000	0.000	0.000
35	A	545	ALA	0	-0.015	-0.010	9.486	-0.036	-0.036	0.000	0.000	0.000	0.000
36	A	546	ARG	1	0.922	0.973	12.205	-0.206	-0.206	0.000	0.000	0.000	0.000
37	A	547	SER	0	0.024	-0.008	13.643	-0.019	-0.019	0.000	0.000	0.000	0.000
38	A	548	GLN	0	-0.008	-0.002	15.498	0.011	0.011	0.000	0.000	0.000	0.000
39	A	549	VAL	0	-0.040	-0.026	16.542	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	550	LEU	0	-0.053	-0.006	19.129	0.022	0.022	0.000	0.000	0.000	0.000
41	A	551	LEU	0	0.008	-0.019	21.554	-0.024	-0.024	0.000	0.000	0.000	0.000
42	A	552	PRO	0	-0.012	0.012	24.775	0.017	0.017	0.000	0.000	0.000	0.000
43	A	553	ASP	-1	-0.784	-0.898	28.223	-0.112	-0.112	0.000	0.000	0.000	0.000
44	A	554	ASP	-1	-0.895	-0.957	31.265	-0.120	-0.120	0.000	0.000	0.000	0.000
45	A	555	ASN	0	-0.114	-0.059	34.335	0.002	0.002	0.000	0.000	0.000	0.000
46	A	556	GLY	0	-0.042	-0.017	31.245	0.005	0.005	0.000	0.000	0.000	0.000
47	A	557	LYS	1	0.877	0.943	31.048	0.084	0.084	0.000	0.000	0.000	0.000
48	A	558	LEU	0	-0.001	0.007	25.255	-0.008	-0.008	0.000	0.000	0.000	0.000
49	A	559	GLN	0	-0.036	0.000	27.084	0.018	0.018	0.000	0.000	0.000	0.000
50	A	560	PRO	0	-0.006	-0.012	23.940	-0.020	-0.020	0.000	0.000	0.000	0.000
51	A	561	LEU	0	0.062	0.017	26.721	0.001	0.001	0.000	0.000	0.000	0.000
52	A	562	THR	0	-0.077	-0.022	28.067	0.007	0.007	0.000	0.000	0.000	0.000
53	A	563	HIS	0	0.017	0.014	24.038	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	564	PRO	0	0.030	0.023	20.528	0.008	0.008	0.000	0.000	0.000	0.000
55	A	565	GLN	0	0.005	-0.023	23.337	0.017	0.017	0.000	0.000	0.000	0.000
56	A	566	GLY	0	-0.055	-0.031	21.006	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	567	MET	0	-0.050	-0.005	18.055	0.010	0.010	0.000	0.000	0.000	0.000
58	A	568	THR	0	-0.085	-0.081	21.471	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	569	PRO	0	-0.049	-0.025	23.682	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	570	TRP	0	0.021	0.009	21.991	0.011	0.011	0.000	0.000	0.000	0.000
61	A	571	ASP	-1	-0.853	-0.919	25.829	-0.024	-0.024	0.000	0.000	0.000	0.000
62	A	572	ASP	-1	-0.865	-0.943	27.764	-0.048	-0.048	0.000	0.000	0.000	0.000
63	A	573	ALA	0	0.047	0.028	29.273	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	574	ILE	0	-0.073	-0.047	26.378	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	575	ALA	0	0.001	-0.002	25.139	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	576	GLN	0	-0.020	-0.028	26.166	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	577	TRP	0	0.007	0.003	26.051	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	578	SER	0	-0.043	-0.053	23.374	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	579	PHE	0	-0.002	-0.015	24.681	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	580	ASP	-1	-0.866	-0.935	26.057	-0.105	-0.105	0.000	0.000	0.000	0.000
71	A	581	LYS	1	0.840	0.923	28.309	0.072	0.072	0.000	0.000	0.000	0.000
72	A	582	GLY	0	-0.013	0.008	24.700	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	583	LEU	0	-0.043	-0.022	23.851	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	584	PRO	0	0.036	0.046	19.921	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	585	ALA	0	0.007	-0.001	21.765	0.013	0.013	0.000	0.000	0.000	0.000
76	A	586	GLY	0	0.006	0.009	21.340	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	587	ALA	0	0.020	0.008	18.981	0.002	0.002	0.000	0.000	0.000	0.000
78	A	588	GLY	0	-0.005	-0.023	19.506	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	589	THR	0	-0.061	-0.014	20.540	-0.021	-0.021	0.000	0.000	0.000	0.000
80	A	590	ASP	-1	-0.874	-0.951	23.572	0.035	0.035	0.000	0.000	0.000	0.000
81	A	591	THR	0	-0.043	-0.014	26.195	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	592	LEU	0	-0.006	-0.017	25.788	0.000	0.000	0.000	0.000	0.000	0.000
83	A	593	PRO	0	0.036	0.027	24.552	0.007	0.007	0.000	0.000	0.000	0.000
84	A	594	GLY	0	-0.029	-0.021	24.148	0.017	0.017	0.000	0.000	0.000	0.000
85	A	595	VAL	0	-0.066	-0.004	22.599	0.011	0.011	0.000	0.000	0.000	0.000
86	A	596	PRO	0	0.004	-0.005	21.005	0.009	0.009	0.000	0.000	0.000	0.000
87	A	597	TYR	0	0.070	0.018	18.289	0.018	0.018	0.000	0.000	0.000	0.000
88	A	598	GLN	0	-0.001	-0.002	14.548	0.008	0.008	0.000	0.000	0.000	0.000
89	A	599	ILE	0	0.008	0.005	18.385	-0.018	-0.018	0.000	0.000	0.000	0.000
90	A	600	LEU	0	0.012	0.002	14.561	0.005	0.005	0.000	0.000	0.000	0.000
91	A	601	PRO	0	0.012	0.011	18.511	-0.025	-0.025	0.000	0.000	0.000	0.000
92	A	602	LEU	0	-0.002	0.002	16.234	-0.038	-0.038	0.000	0.000	0.000	0.000
93	A	603	LYS	1	0.865	0.933	18.954	0.214	0.214	0.000	0.000	0.000	0.000
94	A	604	SER	0	0.016	0.002	19.513	-0.038	-0.038	0.000	0.000	0.000	0.000
95	A	605	GLY	0	-0.005	-0.007	21.738	0.028	0.028	0.000	0.000	0.000	0.000
96	A	606	GLU	-1	-0.941	-0.987	23.837	-0.167	-0.167	0.000	0.000	0.000	0.000
97	A	607	LYS	1	0.867	0.947	25.562	0.179	0.179	0.000	0.000	0.000	0.000
98	A	608	THR	0	0.059	0.017	22.650	-0.032	-0.032	0.000	0.000	0.000	0.000
99	A	609	TYR	0	-0.013	-0.013	22.046	0.023	0.023	0.000	0.000	0.000	0.000
100	A	610	GLY	0	0.051	0.019	21.997	0.003	0.003	0.000	0.000	0.000	0.000
101	A	611	LEU	0	-0.051	-0.006	20.211	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	612	VAL	0	-0.003	0.002	14.562	-0.022	-0.022	0.000	0.000	0.000	0.000
103	A	613	VAL	0	0.007	0.020	17.694	0.024	0.024	0.000	0.000	0.000	0.000
104	A	614	VAL	0	0.029	-0.002	12.309	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	615	GLU	-1	-0.796	-0.867	15.495	0.137	0.137	0.000	0.000	0.000	0.000
106	A	616	PRO	0	-0.010	0.007	13.083	0.019	0.019	0.000	0.000	0.000	0.000
107	A	617	GLY	0	0.026	0.017	13.675	-0.028	-0.028	0.000	0.000	0.000	0.000
108	A	618	ASN	0	-0.035	-0.028	13.845	-0.087	-0.087	0.000	0.000	0.000	0.000
109	A	619	LEU	0	0.089	0.037	14.339	0.068	0.068	0.000	0.000	0.000	0.000
110	A	620	ARG	1	0.951	0.967	15.728	-0.454	-0.454	0.000	0.000	0.000	0.000
111	A	621	GLN	0	-0.029	-0.012	10.360	-0.082	-0.082	0.000	0.000	0.000	0.000
112	A	622	LEU	0	0.064	0.035	10.571	0.092	0.092	0.000	0.000	0.000	0.000
113	A	623	MET	0	-0.018	0.001	12.099	-0.085	-0.085	0.000	0.000	0.000	0.000
114	A	624	ILE	0	-0.017	0.010	11.489	-0.063	-0.063	0.000	0.000	0.000	0.000
115	A	625	PRO	0	0.026	-0.002	12.348	-0.023	-0.023	0.000	0.000	0.000	0.000
116	A	626	GLU	-1	-0.967	-0.994	8.750	0.477	0.477	0.000	0.000	0.000	0.000
117	A	627	GLN	0	0.007	0.006	5.971	-0.159	-0.159	0.000	0.000	0.000	0.000
118	A	628	GLN	0	0.023	-0.001	9.077	-0.302	-0.302	0.000	0.000	0.000	0.000
119	A	629	ARG	1	0.960	0.990	11.425	-0.103	-0.103	0.000	0.000	0.000	0.000
120	A	630	LEU	0	-0.004	0.011	3.570	-0.224	-0.101	0.002	-0.032	-0.093	0.000
121	A	631	LEU	0	0.015	0.001	8.226	-0.308	-0.308	0.000	0.000	0.000	0.000
122	A	632	GLU	-1	-0.924	-0.957	9.570	-0.388	-0.388	0.000	0.000	0.000	0.000
123	A	633	THR	0	0.004	0.001	9.522	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	634	PHE	0	0.030	-0.010	4.671	0.064	0.119	-0.001	-0.004	-0.050	0.000
125	A	635	THR	0	-0.049	-0.031	10.219	0.102	0.102	0.000	0.000	0.000	0.000
126	A	636	LEU	0	0.025	0.019	13.742	0.052	0.052	0.000	0.000	0.000	0.000
127	A	637	LEU	0	-0.030	-0.016	10.900	0.052	0.052	0.000	0.000	0.000	0.000
128	A	638	VAL	0	0.019	0.009	12.861	0.066	0.066	0.000	0.000	0.000	0.000
129	A	639	ALA	0	0.002	0.005	15.444	0.071	0.071	0.000	0.000	0.000	0.000
130	A	640	ASN	0	0.022	0.009	17.544	0.081	0.081	0.000	0.000	0.000	0.000
131	A	641	ALA	0	-0.063	-0.019	17.549	0.042	0.042	0.000	0.000	0.000	0.000
132	A	642	LEU	0	0.016	0.003	19.423	0.047	0.047	0.000	0.000	0.000	0.000
133	A	643	GLU	-1	-0.828	-0.893	21.620	-0.275	-0.275	0.000	0.000	0.000	0.000
134	A	644	ARG	1	0.914	0.957	19.422	0.487	0.487	0.000	0.000	0.000	0.000
135	A	645	LEU	0	-0.018	-0.011	22.472	0.028	0.028	0.000	0.000	0.000	0.000
136	A	646	THR	0	0.000	0.004	25.402	0.029	0.029	0.000	0.000	0.000	0.000
137	A	647	LYS	1	0.851	0.917	27.217	0.256	0.256	0.000	0.000	0.000	0.000
138	A	648	LEU	0	-0.022	-0.009	26.694	0.014	0.014	0.000	0.000	0.000	0.000
139	A	649	ALA	0	-0.006	-0.003	29.495	0.014	0.014	0.000	0.000	0.000	0.000
140	A	650	ALA	0	-0.027	-0.008	31.359	0.012	0.012	0.000	0.000	0.000	0.000
141	A	651	ALA	0	-0.059	-0.019	32.945	0.011	0.011	0.000	0.000	0.000	0.000
142	A	652	LEU	0	-0.059	-0.012	32.157	0.013	0.013	0.000	0.000	0.000	0.000

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