FMO DATABASE

FMODB ID: GNL31

Calculation Name: 3FC7-A-Xray320

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3FC7

Chain ID: A

ChEMBL ID:

UniProt ID: Q5V4P0

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
Remarks	Structural optimization was performed under the unconstrained condition of hydrogen and heavy atoms fixed using MOE with Auto-FMO protocol as OptH.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	101
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-689229.852555
FMO2-HF: Nuclear repulsion	651636.261574
FMO2-HF: Total energy	-37593.590981
FMO2-MP2: Total energy	-37703.483837

3D Structure Molmil

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:141:ACE )

Summations of interaction energy for fragment #1(A:141:ACE )

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.
-1.441	-0.519	-0.006	-0.441	-0.476	-0.001

Interaction energy analysis for fragmet #1(A:141:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.018

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	143	ASP	-1	-0.910	-0.942	3.855	-0.640	0.282	-0.006	-0.441	-0.476	-0.001
4	A	144	SER	0	-0.075	-0.032	7.242	0.391	0.391	0.000	0.000	0.000	0.000
5	A	145	PRO	0	0.008	0.004	5.871	-0.163	-0.163	0.000	0.000	0.000	0.000
6	A	146	ASP	-1	-0.907	-0.953	5.632	0.525	0.525	0.000	0.000	0.000	0.000
7	A	147	GLY	0	-0.014	-0.011	7.555	-0.008	-0.008	0.000	0.000	0.000	0.000
8	A	148	ILE	0	-0.047	-0.029	11.239	0.054	0.054	0.000	0.000	0.000	0.000
9	A	149	VAL	0	0.050	0.010	13.597	-0.028	-0.028	0.000	0.000	0.000	0.000
10	A	150	HIS	0	-0.042	-0.004	17.267	0.005	0.005	0.000	0.000	0.000	0.000
11	A	151	LEU	0	0.019	0.013	19.716	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	152	THR	0	0.029	0.031	22.634	0.009	0.009	0.000	0.000	0.000	0.000
13	A	153	THR	0	0.022	0.001	25.551	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	154	ASN	0	-0.045	-0.022	27.094	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	155	GLY	0	0.029	0.004	25.595	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	156	THR	0	-0.003	-0.001	25.667	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	157	ILE	0	-0.010	-0.006	21.657	0.009	0.009	0.000	0.000	0.000	0.000
18	A	158	LEU	0	-0.018	-0.008	23.472	0.000	0.000	0.000	0.000	0.000	0.000
19	A	159	SER	0	-0.016	-0.029	19.949	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	160	VAL	0	-0.010	-0.002	17.256	0.003	0.003	0.000	0.000	0.000	0.000
21	A	161	ASN	0	0.016	0.036	12.156	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	162	PRO	0	0.070	0.015	14.657	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	163	SER	0	0.015	0.019	9.636	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	164	MET	0	-0.035	-0.019	12.711	-0.038	-0.038	0.000	0.000	0.000	0.000
25	A	165	ALA	0	0.009	0.015	14.576	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	166	GLY	0	0.043	0.015	16.311	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	167	ARG	1	0.829	0.913	10.713	0.174	0.174	0.000	0.000	0.000	0.000
28	A	168	LEU	0	-0.037	-0.037	15.673	0.004	0.004	0.000	0.000	0.000	0.000
29	A	169	GLY	0	-0.034	0.020	18.738	0.010	0.010	0.000	0.000	0.000	0.000
30	A	170	ALA	0	-0.031	-0.016	20.573	0.012	0.012	0.000	0.000	0.000	0.000
31	A	171	ASP	-1	-0.843	-0.931	20.836	-0.060	-0.060	0.000	0.000	0.000	0.000
32	A	172	PRO	0	0.008	-0.033	19.834	0.005	0.005	0.000	0.000	0.000	0.000
33	A	173	ASP	-1	-0.893	-0.929	22.443	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	174	THR	0	-0.086	-0.044	25.637	0.002	0.002	0.000	0.000	0.000	0.000
35	A	175	LEU	0	-0.033	-0.005	20.343	0.003	0.003	0.000	0.000	0.000	0.000
36	A	176	VAL	0	-0.018	-0.005	23.478	0.006	0.006	0.000	0.000	0.000	0.000
37	A	177	GLY	0	-0.001	0.007	25.372	0.005	0.005	0.000	0.000	0.000	0.000
38	A	178	GLN	0	-0.045	-0.019	26.407	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	179	GLN	0	-0.016	-0.005	26.302	0.005	0.005	0.000	0.000	0.000	0.000
40	A	180	LEU	0	0.060	0.017	19.965	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	181	SER	0	-0.012	-0.019	23.744	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	182	ALA	0	-0.092	-0.041	25.987	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	183	VAL	0	0.003	0.000	22.025	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	184	MET	0	-0.040	-0.006	19.495	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	185	ASP	-1	-0.876	-0.941	22.185	-0.049	-0.049	0.000	0.000	0.000	0.000
46	A	186	SER	0	0.017	-0.007	23.733	0.006	0.006	0.000	0.000	0.000	0.000
47	A	187	GLU	-1	-0.945	-0.962	25.950	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	188	ALA	0	0.086	0.042	20.728	0.007	0.007	0.000	0.000	0.000	0.000
49	A	189	ALA	0	-0.044	-0.024	22.013	0.010	0.010	0.000	0.000	0.000	0.000
50	A	190	ASN	0	0.005	-0.009	23.004	0.012	0.012	0.000	0.000	0.000	0.000
51	A	191	GLN	0	0.029	0.017	22.835	0.006	0.006	0.000	0.000	0.000	0.000
52	A	192	ARG	1	0.794	0.874	15.376	0.057	0.057	0.000	0.000	0.000	0.000
53	A	193	LEU	0	-0.012	-0.017	21.004	0.014	0.014	0.000	0.000	0.000	0.000
54	A	194	GLU	-1	-0.932	-0.958	23.749	0.029	0.029	0.000	0.000	0.000	0.000
55	A	195	ALA	0	-0.016	-0.003	20.563	0.008	0.008	0.000	0.000	0.000	0.000
56	A	196	GLY	0	0.001	-0.017	21.669	0.012	0.012	0.000	0.000	0.000	0.000
57	A	197	LYS	1	0.893	0.965	22.329	-0.022	-0.022	0.000	0.000	0.000	0.000
58	A	198	SER	0	0.075	0.039	24.508	0.005	0.005	0.000	0.000	0.000	0.000
59	A	199	ALA	0	-0.051	-0.027	21.475	0.004	0.004	0.000	0.000	0.000	0.000
60	A	200	VAL	0	-0.035	-0.017	23.393	0.006	0.006	0.000	0.000	0.000	0.000
61	A	201	GLU	-1	-0.983	-0.977	25.707	0.047	0.047	0.000	0.000	0.000	0.000
62	A	202	ASN	0	-0.082	-0.042	26.302	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	203	GLY	0	-0.003	0.016	26.159	0.005	0.005	0.000	0.000	0.000	0.000
64	A	204	THR	0	-0.069	-0.044	22.199	0.015	0.015	0.000	0.000	0.000	0.000
65	A	205	ALA	0	-0.014	-0.012	17.336	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	206	THR	0	-0.024	0.004	18.005	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	207	ARG	1	0.882	0.903	11.624	-0.321	-0.321	0.000	0.000	0.000	0.000
68	A	208	SER	0	0.038	0.036	15.725	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	209	GLU	-1	-0.813	-0.894	13.824	0.110	0.110	0.000	0.000	0.000	0.000
70	A	210	ASP	-1	-0.806	-0.867	15.812	-0.041	-0.041	0.000	0.000	0.000	0.000
71	A	211	ALA	0	0.028	0.016	16.174	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	212	VAL	0	0.018	0.010	17.322	0.013	0.013	0.000	0.000	0.000	0.000
73	A	213	GLY	0	-0.002	0.008	17.620	-0.028	-0.028	0.000	0.000	0.000	0.000
74	A	214	GLY	0	-0.045	-0.039	18.737	0.012	0.012	0.000	0.000	0.000	0.000
75	A	215	ARG	1	0.859	0.929	12.691	0.411	0.411	0.000	0.000	0.000	0.000
76	A	216	HIS	0	0.037	0.024	13.246	0.065	0.065	0.000	0.000	0.000	0.000
77	A	217	TYR	0	0.003	0.003	11.165	-0.075	-0.075	0.000	0.000	0.000	0.000
78	A	218	HIS	0	-0.003	0.011	9.973	0.110	0.110	0.000	0.000	0.000	0.000
79	A	219	ASN	0	-0.052	-0.020	10.795	0.024	0.024	0.000	0.000	0.000	0.000
80	A	220	GLN	0	0.006	-0.002	10.963	0.084	0.084	0.000	0.000	0.000	0.000
81	A	221	TYR	0	0.006	-0.006	14.290	-0.018	-0.018	0.000	0.000	0.000	0.000
82	A	222	ILE	0	-0.030	-0.027	14.221	0.012	0.012	0.000	0.000	0.000	0.000
83	A	223	PRO	0	0.060	0.036	18.568	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	224	VAL	0	-0.042	-0.016	20.848	0.014	0.014	0.000	0.000	0.000	0.000
85	A	225	ASP	-1	-0.934	-0.984	23.063	0.080	0.080	0.000	0.000	0.000	0.000
86	A	226	SER	0	-0.007	-0.016	25.407	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	227	HIS	0	0.041	0.034	26.905	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	228	ARG	1	0.937	0.968	29.192	-0.078	-0.078	0.000	0.000	0.000	0.000
89	A	229	LYS	1	0.923	0.976	25.530	-0.074	-0.074	0.000	0.000	0.000	0.000
90	A	230	SER	0	0.072	0.042	27.856	0.001	0.001	0.000	0.000	0.000	0.000
91	A	231	ASP	-1	-0.949	-0.964	27.708	0.035	0.035	0.000	0.000	0.000	0.000
92	A	232	THR	0	-0.035	-0.044	24.179	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	233	PHE	0	0.034	0.012	19.314	0.009	0.009	0.000	0.000	0.000	0.000
94	A	234	GLN	0	-0.024	-0.010	16.202	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	235	LEU	0	0.003	0.014	14.621	0.013	0.013	0.000	0.000	0.000	0.000
96	A	236	VAL	0	-0.027	-0.014	9.693	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	237	SER	0	-0.012	-0.025	11.141	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	238	ARG	1	0.966	0.989	5.059	-0.858	-0.858	0.000	0.000	0.000	0.000
99	A	239	ASP	-1	-0.803	-0.871	7.483	-0.475	-0.475	0.000	0.000	0.000	0.000
100	A	240	ILE	0	-0.073	-0.048	7.419	-0.156	-0.156	0.000	0.000	0.000	0.000
101	A	241	THR	-1	-0.944	-0.992	9.350	-0.487	-0.487	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:141:ACE )