FMO DATABASE

FMODB ID: 9G3G2

Calculation Name: 4FQN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4FQN

Chain ID: A

ChEMBL ID:

UniProt ID: Q9BSQ5

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	95
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-712206.62158
FMO2-HF: Nuclear repulsion	674328.336698
FMO2-HF: Total energy	-37878.284881
FMO2-MP2: Total energy	-37989.941129

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:282:GLY)

Summations of interaction energy for fragment #1(A:282: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.
-8.945	-5.086	1.3	-2.465	-2.694	0.008

Interaction energy analysis for fragmet #1(A:282:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / q_NPA : 0.010

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

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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	284	LYS	1	0.866	0.929	3.300	0.964	2.755	0.018	-0.944	-0.864	0.004
4	A	285	THR	0	-0.063	-0.034	2.575	1.270	2.174	0.232	-0.419	-0.717	0.001
5	A	286	ILE	0	0.041	0.040	3.910	-1.607	-1.538	0.000	-0.089	0.019	0.000
6	A	287	SER	0	-0.062	-0.053	4.827	0.817	0.817	0.000	0.000	0.000	0.000
7	A	288	GLU	-1	-0.833	-0.950	6.368	-0.127	-0.127	0.000	0.000	0.000	0.000
8	A	289	SER	0	0.056	0.045	9.115	-0.035	-0.035	0.000	0.000	0.000	0.000
9	A	290	GLU	-1	-0.899	-0.940	6.671	-2.637	-2.637	0.000	0.000	0.000	0.000
10	A	291	LEU	0	-0.048	-0.020	10.129	0.041	0.041	0.000	0.000	0.000	0.000
11	A	292	SER	0	-0.019	0.020	12.745	0.108	0.108	0.000	0.000	0.000	0.000
12	A	293	ALA	0	0.037	0.006	15.216	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	294	SER	0	0.052	0.025	18.461	0.013	0.013	0.000	0.000	0.000	0.000
14	A	295	ALA	0	0.020	0.016	14.394	0.027	0.027	0.000	0.000	0.000	0.000
15	A	296	THR	0	-0.013	-0.013	15.880	-0.020	-0.020	0.000	0.000	0.000	0.000
16	A	297	GLU	-1	-0.948	-0.978	17.160	-0.182	-0.182	0.000	0.000	0.000	0.000
17	A	298	LEU	0	0.011	0.004	18.159	0.021	0.021	0.000	0.000	0.000	0.000
18	A	299	LEU	0	-0.020	-0.003	14.176	0.017	0.017	0.000	0.000	0.000	0.000
19	A	300	GLN	0	-0.018	-0.015	17.886	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	301	ASP	-1	-0.896	-0.954	21.035	-0.086	-0.086	0.000	0.000	0.000	0.000
21	A	302	TYR	0	0.003	0.002	18.354	0.029	0.029	0.000	0.000	0.000	0.000
22	A	303	MET	0	-0.014	-0.021	19.335	0.021	0.021	0.000	0.000	0.000	0.000
23	A	304	LEU	0	-0.031	-0.005	21.878	0.014	0.014	0.000	0.000	0.000	0.000
24	A	305	THR	0	-0.016	-0.006	24.147	0.020	0.020	0.000	0.000	0.000	0.000
25	A	306	LEU	0	-0.011	-0.006	20.031	0.019	0.019	0.000	0.000	0.000	0.000
26	A	307	ARG	1	0.961	0.998	24.669	0.081	0.081	0.000	0.000	0.000	0.000
27	A	308	THR	0	-0.074	-0.038	27.625	0.007	0.007	0.000	0.000	0.000	0.000
28	A	309	LYS	1	0.868	0.926	27.220	0.011	0.011	0.000	0.000	0.000	0.000
29	A	310	LEU	0	-0.010	0.009	22.531	0.010	0.010	0.000	0.000	0.000	0.000
30	A	311	SER	0	-0.009	-0.021	26.897	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	312	SER	0	0.038	-0.006	25.978	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	313	GLN	0	0.038	0.012	24.742	-0.019	-0.019	0.000	0.000	0.000	0.000
33	A	314	GLU	-1	-0.744	-0.815	23.252	-0.034	-0.034	0.000	0.000	0.000	0.000
34	A	315	ILE	0	0.008	-0.005	21.473	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	316	GLN	0	-0.022	-0.011	20.221	-0.023	-0.023	0.000	0.000	0.000	0.000
36	A	317	GLN	0	0.008	0.006	18.842	-0.027	-0.027	0.000	0.000	0.000	0.000
37	A	318	PHE	0	0.037	0.018	15.515	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	319	ALA	0	0.006	0.003	15.454	-0.030	-0.030	0.000	0.000	0.000	0.000
39	A	320	ALA	0	-0.017	-0.005	14.430	-0.090	-0.090	0.000	0.000	0.000	0.000
40	A	321	LEU	0	0.029	0.014	12.760	-0.053	-0.053	0.000	0.000	0.000	0.000
41	A	322	LEU	0	-0.040	-0.011	10.492	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	323	HIS	0	-0.003	-0.015	9.753	-0.283	-0.283	0.000	0.000	0.000	0.000
43	A	324	GLU	-1	-0.922	-0.967	8.877	-0.535	-0.535	0.000	0.000	0.000	0.000
44	A	325	TYR	0	-0.059	-0.049	6.784	-0.391	-0.391	0.000	0.000	0.000	0.000
45	A	326	ARG	1	0.904	0.954	4.958	0.755	0.803	-0.001	-0.003	-0.043	0.000
46	A	327	ASN	0	-0.067	-0.024	5.128	-2.031	-2.133	-0.001	-0.013	0.116	0.000
47	A	328	GLY	0	-0.045	-0.036	2.384	-0.655	-0.440	0.936	-0.697	-0.454	-0.002
48	A	329	ALA	0	0.001	0.028	3.387	1.576	1.603	0.001	0.178	-0.207	0.000
49	A	330	SER	0	-0.018	-0.012	5.585	0.438	0.438	0.000	0.000	0.000	0.000
50	A	331	ILE	0	0.052	0.012	7.266	-0.433	-0.433	0.000	0.000	0.000	0.000
51	A	332	HIS	0	0.029	0.017	9.222	-0.272	-0.272	0.000	0.000	0.000	0.000
52	A	333	GLU	-1	-0.878	-0.941	9.437	0.462	0.462	0.000	0.000	0.000	0.000
53	A	334	PHE	0	0.038	0.020	9.590	-0.180	-0.180	0.000	0.000	0.000	0.000
54	A	335	CYS	0	-0.039	-0.021	11.597	-0.121	-0.121	0.000	0.000	0.000	0.000
55	A	336	ILE	0	-0.028	-0.013	14.565	-0.085	-0.085	0.000	0.000	0.000	0.000
56	A	337	ASN	0	0.020	0.000	13.770	-0.034	-0.034	0.000	0.000	0.000	0.000
57	A	338	LEU	0	0.014	0.016	14.221	-0.053	-0.053	0.000	0.000	0.000	0.000
58	A	339	ARG	1	0.877	0.923	17.405	-0.170	-0.170	0.000	0.000	0.000	0.000
59	A	340	GLN	0	-0.080	-0.030	19.284	-0.043	-0.043	0.000	0.000	0.000	0.000
60	A	341	LEU	0	-0.016	0.018	19.057	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	342	TYR	0	-0.004	-0.006	19.117	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	343	GLY	0	0.046	0.032	23.197	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	344	ASP	-1	-0.820	-0.915	25.566	0.119	0.119	0.000	0.000	0.000	0.000
64	A	345	SER	0	-0.015	-0.011	27.644	0.001	0.001	0.000	0.000	0.000	0.000
65	A	346	ARG	1	0.761	0.842	25.481	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	347	LYS	1	0.861	0.945	23.476	-0.131	-0.131	0.000	0.000	0.000	0.000
67	A	348	PHE	0	0.045	0.013	23.097	0.009	0.009	0.000	0.000	0.000	0.000
68	A	349	LEU	0	-0.043	-0.019	22.743	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	350	LEU	0	0.020	0.005	18.260	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	351	LEU	0	0.024	0.018	18.523	0.014	0.014	0.000	0.000	0.000	0.000
71	A	352	GLY	0	-0.023	-0.018	19.371	0.006	0.006	0.000	0.000	0.000	0.000
72	A	353	LEU	0	-0.021	-0.013	14.567	-0.039	-0.039	0.000	0.000	0.000	0.000
73	A	354	ARG	1	0.754	0.825	14.152	-0.180	-0.180	0.000	0.000	0.000	0.000
74	A	355	PRO	0	0.001	0.009	13.966	0.035	0.035	0.000	0.000	0.000	0.000
75	A	356	PHE	0	-0.031	-0.020	11.358	-0.070	-0.070	0.000	0.000	0.000	0.000
76	A	357	ILE	0	-0.057	-0.007	9.240	-0.088	-0.088	0.000	0.000	0.000	0.000
77	A	358	PRO	0	0.010	0.011	5.213	0.006	0.006	0.000	0.000	0.000	0.000
78	A	359	GLU	-1	-0.866	-0.939	8.415	0.757	0.757	0.000	0.000	0.000	0.000
79	A	360	LYS	1	0.829	0.900	3.302	-9.063	-8.156	0.115	-0.478	-0.544	0.005
80	A	361	ASP	-1	-0.807	-0.874	6.235	3.809	3.809	0.000	0.000	0.000	0.000
81	A	362	SER	0	0.045	0.013	9.600	-0.272	-0.272	0.000	0.000	0.000	0.000
82	A	363	GLN	0	-0.005	-0.005	12.688	-0.102	-0.102	0.000	0.000	0.000	0.000
83	A	364	HIS	0	-0.009	-0.012	12.348	-0.019	-0.019	0.000	0.000	0.000	0.000
84	A	365	PHE	0	0.030	0.006	12.798	-0.097	-0.097	0.000	0.000	0.000	0.000
85	A	366	GLU	-1	-0.739	-0.851	14.664	0.180	0.180	0.000	0.000	0.000	0.000
86	A	367	ASN	0	0.027	0.013	17.602	-0.084	-0.084	0.000	0.000	0.000	0.000
87	A	368	PHE	0	-0.006	0.014	16.680	-0.053	-0.053	0.000	0.000	0.000	0.000
88	A	369	LEU	0	-0.015	-0.008	18.254	-0.051	-0.051	0.000	0.000	0.000	0.000
89	A	370	GLU	-1	-0.889	-0.940	20.596	0.216	0.216	0.000	0.000	0.000	0.000
90	A	371	THR	0	-0.069	-0.040	21.508	-0.021	-0.021	0.000	0.000	0.000	0.000
91	A	372	ILE	0	-0.091	-0.042	20.723	-0.029	-0.029	0.000	0.000	0.000	0.000
92	A	373	GLY	0	-0.011	-0.009	24.134	-0.025	-0.025	0.000	0.000	0.000	0.000
93	A	374	VAL	0	-0.081	-0.024	22.726	-0.024	-0.024	0.000	0.000	0.000	0.000
94	A	375	LYS	1	0.868	0.914	21.597	-0.224	-0.224	0.000	0.000	0.000	0.000
95	A	376	ASP	-1	-0.850	-0.878	24.264	0.124	0.124	0.000	0.000	0.000	0.000

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Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:282:GLY)