FMO DATABASE

FMODB ID: ZY26N

Calculation Name: 4FQN-A-Xray321

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: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

Apendix: None

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	96
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-712516.763996
FMO2-HF: Nuclear repulsion	674619.786652
FMO2-HF: Total energy	-37896.977344
FMO2-MP2: Total energy	-38008.735677

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.
-7.453	-4.049	1.228	-2.206	-2.429	0.003

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 : 0.034 / q_NPA : 0.009

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	284	LYS	1	0.874	0.937	3.297	1.057	2.779	0.021	-0.919	-0.825	0.003
4	A	285	THR	0	-0.067	-0.036	2.520	1.417	2.297	0.271	-0.423	-0.729	0.000
5	A	286	ILE	0	0.064	0.052	3.995	-1.556	-1.507	0.001	-0.079	0.029	0.000
6	A	287	SER	0	-0.040	-0.018	4.912	0.791	0.791	0.000	0.000	0.000	0.000
7	A	288	GLU	-1	-0.837	-0.950	6.414	-0.116	-0.116	0.000	0.000	0.000	0.000
8	A	289	SER	0	0.048	0.031	9.248	-0.056	-0.056	0.000	0.000	0.000	0.000
9	A	290	GLU	-1	-0.991	-1.008	7.512	-2.294	-2.294	0.000	0.000	0.000	0.000
10	A	291	LEU	0	-0.052	-0.018	10.181	0.049	0.049	0.000	0.000	0.000	0.000
11	A	292	SER	0	0.006	0.034	12.799	0.110	0.110	0.000	0.000	0.000	0.000
12	A	293	ALA	0	0.046	0.004	15.253	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	294	SER	0	0.045	0.021	18.495	0.012	0.012	0.000	0.000	0.000	0.000
14	A	295	ALA	0	0.023	0.014	14.421	0.024	0.024	0.000	0.000	0.000	0.000
15	A	296	THR	0	-0.009	-0.007	15.709	-0.027	-0.027	0.000	0.000	0.000	0.000
16	A	297	GLU	-1	-0.958	-0.978	17.172	-0.173	-0.173	0.000	0.000	0.000	0.000
17	A	298	LEU	0	0.012	0.004	18.161	0.020	0.020	0.000	0.000	0.000	0.000
18	A	299	LEU	0	-0.024	-0.009	14.366	0.016	0.016	0.000	0.000	0.000	0.000
19	A	300	GLN	0	-0.016	-0.011	17.871	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	301	ASP	-1	-0.894	-0.958	21.027	-0.095	-0.095	0.000	0.000	0.000	0.000
21	A	302	TYR	0	-0.018	0.006	18.552	0.020	0.020	0.000	0.000	0.000	0.000
22	A	303	MET	0	-0.016	-0.022	19.292	0.016	0.016	0.000	0.000	0.000	0.000
23	A	304	LEU	0	-0.029	-0.006	21.847	0.015	0.015	0.000	0.000	0.000	0.000
24	A	305	THR	0	-0.026	-0.009	24.072	0.022	0.022	0.000	0.000	0.000	0.000
25	A	306	LEU	0	-0.015	-0.010	20.059	0.019	0.019	0.000	0.000	0.000	0.000
26	A	307	ARG	1	0.966	1.008	24.621	0.093	0.093	0.000	0.000	0.000	0.000
27	A	308	THR	0	-0.071	-0.040	27.582	0.008	0.008	0.000	0.000	0.000	0.000
28	A	309	LYS	1	0.873	0.932	27.197	0.023	0.023	0.000	0.000	0.000	0.000
29	A	310	LEU	0	0.005	0.019	22.536	0.010	0.010	0.000	0.000	0.000	0.000
30	A	311	SER	0	0.008	0.019	26.907	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	312	SER	0	0.042	-0.004	25.988	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	313	GLN	0	0.039	0.015	24.752	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	314	GLU	-1	-0.761	-0.856	23.263	-0.056	-0.056	0.000	0.000	0.000	0.000
34	A	315	ILE	0	0.008	-0.004	21.482	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	316	GLN	0	-0.005	-0.006	20.232	-0.030	-0.030	0.000	0.000	0.000	0.000
36	A	317	GLN	0	0.002	0.002	18.868	-0.029	-0.029	0.000	0.000	0.000	0.000
37	A	318	PHE	0	0.037	0.018	15.922	-0.022	-0.022	0.000	0.000	0.000	0.000
38	A	319	ALA	0	0.000	0.001	15.465	-0.040	-0.040	0.000	0.000	0.000	0.000
39	A	320	ALA	0	-0.013	-0.004	14.442	-0.097	-0.097	0.000	0.000	0.000	0.000
40	A	321	LEU	0	0.032	0.015	12.766	-0.066	-0.066	0.000	0.000	0.000	0.000
41	A	322	LEU	0	-0.035	-0.007	10.359	-0.031	-0.031	0.000	0.000	0.000	0.000
42	A	323	HIS	0	-0.002	-0.017	9.765	-0.320	-0.320	0.000	0.000	0.000	0.000
43	A	324	GLU	-1	-0.930	-0.967	8.888	-0.645	-0.645	0.000	0.000	0.000	0.000
44	A	325	TYR	0	-0.096	-0.088	6.649	-0.489	-0.489	0.000	0.000	0.000	0.000
45	A	326	ARG	1	0.927	0.967	4.969	0.581	0.645	0.000	-0.004	-0.060	0.000
46	A	327	ASN	0	-0.048	-0.014	5.129	-2.125	-2.235	0.000	-0.014	0.124	0.000
47	A	328	GLY	0	-0.050	-0.037	2.388	-0.633	-0.415	0.900	-0.673	-0.446	-0.002
48	A	329	ALA	0	0.018	0.032	3.390	1.671	1.703	0.002	0.169	-0.203	0.000
49	A	330	SER	0	0.003	-0.002	5.586	0.353	0.353	0.000	0.000	0.000	0.000
50	A	331	ILE	0	0.068	0.024	7.263	-0.453	-0.453	0.000	0.000	0.000	0.000
51	A	332	HIS	0	0.022	0.008	9.222	-0.266	-0.266	0.000	0.000	0.000	0.000
52	A	333	GLU	-1	-0.949	-0.972	10.028	0.150	0.150	0.000	0.000	0.000	0.000
53	A	334	PHE	0	0.043	0.022	9.592	-0.169	-0.169	0.000	0.000	0.000	0.000
54	A	335	CYS	0	-0.036	-0.021	11.601	-0.103	-0.103	0.000	0.000	0.000	0.000
55	A	336	ILE	0	-0.024	-0.009	14.568	-0.074	-0.074	0.000	0.000	0.000	0.000
56	A	337	ASN	0	0.051	0.013	13.601	-0.030	-0.030	0.000	0.000	0.000	0.000
57	A	338	LEU	0	-0.003	0.008	14.174	-0.044	-0.044	0.000	0.000	0.000	0.000
58	A	339	ARG	1	0.905	0.959	17.410	-0.139	-0.139	0.000	0.000	0.000	0.000
59	A	340	GLN	0	-0.078	-0.036	19.292	-0.032	-0.032	0.000	0.000	0.000	0.000
60	A	341	LEU	0	-0.013	0.022	19.248	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	342	TYR	0	-0.028	-0.043	19.452	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	343	GLY	0	0.037	0.026	23.203	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	344	ASP	-1	-0.899	-0.970	25.571	0.090	0.090	0.000	0.000	0.000	0.000
64	A	345	SER	0	0.000	-0.009	27.648	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	346	ARG	1	0.753	0.834	25.732	0.013	0.013	0.000	0.000	0.000	0.000
66	A	347	LYS	1	0.871	0.952	23.480	-0.116	-0.116	0.000	0.000	0.000	0.000
67	A	348	PHE	0	0.044	0.018	23.019	0.008	0.008	0.000	0.000	0.000	0.000
68	A	349	LEU	0	-0.013	-0.005	22.546	0.000	0.000	0.000	0.000	0.000	0.000
69	A	350	LEU	0	0.016	0.013	17.897	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	351	LEU	0	0.017	0.016	18.455	0.012	0.012	0.000	0.000	0.000	0.000
71	A	352	GLY	0	-0.016	-0.018	19.315	0.006	0.006	0.000	0.000	0.000	0.000
72	A	353	LEU	0	-0.009	-0.010	14.464	-0.038	-0.038	0.000	0.000	0.000	0.000
73	A	354	ARG	1	0.749	0.833	14.101	-0.175	-0.175	0.000	0.000	0.000	0.000
74	A	355	PRO	0	-0.008	0.004	13.926	0.034	0.034	0.000	0.000	0.000	0.000
75	A	356	PHE	0	-0.032	-0.014	11.305	-0.066	-0.066	0.000	0.000	0.000	0.000
76	A	357	ILE	0	-0.054	-0.008	9.183	-0.108	-0.108	0.000	0.000	0.000	0.000
77	A	358	PRO	0	0.015	0.011	5.201	0.044	0.044	0.000	0.000	0.000	0.000
78	A	359	GLU	-1	-0.857	-0.932	8.390	0.794	0.794	0.000	0.000	0.000	0.000
79	A	360	LYS	1	0.889	0.943	3.167	-6.756	-6.207	0.033	-0.263	-0.319	0.002
80	A	361	ASP	-1	-0.811	-0.864	6.479	3.185	3.185	0.000	0.000	0.000	0.000
81	A	362	SER	0	0.022	-0.006	9.529	-0.299	-0.299	0.000	0.000	0.000	0.000
82	A	363	GLN	0	0.006	0.003	12.628	-0.104	-0.104	0.000	0.000	0.000	0.000
83	A	364	HIS	0	0.003	-0.002	12.270	-0.038	-0.038	0.000	0.000	0.000	0.000
84	A	365	PHE	0	0.018	0.000	12.740	-0.104	-0.104	0.000	0.000	0.000	0.000
85	A	366	GLU	-1	-0.749	-0.843	14.582	0.167	0.167	0.000	0.000	0.000	0.000
86	A	367	ASN	0	0.034	0.019	17.458	-0.080	-0.080	0.000	0.000	0.000	0.000
87	A	368	PHE	0	-0.021	-0.003	16.611	-0.054	-0.054	0.000	0.000	0.000	0.000
88	A	369	LEU	0	-0.032	-0.021	18.157	-0.053	-0.053	0.000	0.000	0.000	0.000
89	A	370	GLU	-1	-0.951	-0.976	20.512	0.214	0.214	0.000	0.000	0.000	0.000
90	A	371	THR	0	-0.039	-0.010	21.460	-0.021	-0.021	0.000	0.000	0.000	0.000
91	A	372	ILE	0	-0.103	-0.047	20.904	-0.030	-0.030	0.000	0.000	0.000	0.000
92	A	373	GLY	0	0.002	-0.003	24.136	-0.025	-0.025	0.000	0.000	0.000	0.000
93	A	374	VAL	0	-0.066	-0.015	22.641	-0.022	-0.022	0.000	0.000	0.000	0.000
94	A	375	LYS	1	0.943	0.952	21.451	-0.195	-0.195	0.000	0.000	0.000	0.000
95	A	376	ASP	-1	-0.882	-0.923	24.232	0.107	0.107	0.000	0.000	0.000	0.000
96	A	1	NME	0	0.009	0.009	26.155	0.002	0.002	0.000	0.000	0.000	0.000

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