FMO DATABASE

FMODB ID: YY632

Calculation Name: 3NFG-A-Xray320

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NFG

Chain ID: A

ChEMBL ID:

UniProt ID: Q6FNZ9

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:

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
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-510792.170219
FMO2-HF: Nuclear repulsion	472860.324001
FMO2-HF: Total energy	-37931.846218
FMO2-MP2: Total energy	-38043.892793

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:4:ACE )

Summations of interaction energy for fragment #1(A:4: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.
0.859	1.83	-0.006	-0.447	-0.518	-0.001

Interaction energy analysis for fragmet #1(A:4:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.043 / 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

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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	6	SER	0	-0.001	0.013	3.825	0.737	1.708	-0.006	-0.447	-0.518	-0.001
4	A	7	ILE	0	0.005	0.008	6.465	-0.027	-0.027	0.000	0.000	0.000	0.000
5	A	8	ALA	0	0.032	0.020	9.845	0.099	0.099	0.000	0.000	0.000	0.000
6	A	9	ILE	0	-0.035	-0.019	11.511	-0.003	-0.003	0.000	0.000	0.000	0.000
7	A	10	ASP	-1	-0.923	-0.955	15.138	-0.114	-0.114	0.000	0.000	0.000	0.000
8	A	11	SER	0	-0.028	-0.017	17.420	0.025	0.025	0.000	0.000	0.000	0.000
9	A	12	TYR	0	-0.051	-0.027	20.266	-0.019	-0.019	0.000	0.000	0.000	0.000
10	A	13	GLN	0	-0.027	-0.010	22.120	0.013	0.013	0.000	0.000	0.000	0.000
11	A	14	GLU	-1	-0.872	-0.941	25.815	-0.050	-0.050	0.000	0.000	0.000	0.000
12	A	15	ASP	-1	-0.955	-0.957	27.696	-0.039	-0.039	0.000	0.000	0.000	0.000
13	A	16	PRO	0	-0.100	-0.067	30.349	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	17	SER	0	0.045	0.028	29.084	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	18	VAL	0	-0.019	-0.007	28.224	0.002	0.002	0.000	0.000	0.000	0.000
16	A	19	VAL	0	0.001	-0.010	31.455	0.002	0.002	0.000	0.000	0.000	0.000
17	A	20	VAL	0	0.002	0.013	28.413	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	21	SER	0	-0.022	-0.009	31.843	0.005	0.005	0.000	0.000	0.000	0.000
19	A	22	ASN	0	-0.021	-0.020	33.743	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	23	PHE	0	0.020	0.018	35.397	0.004	0.004	0.000	0.000	0.000	0.000
21	A	24	PHE	0	0.053	0.022	38.225	0.000	0.000	0.000	0.000	0.000	0.000
22	A	25	LYS	1	0.963	0.959	32.190	0.075	0.075	0.000	0.000	0.000	0.000
23	A	26	GLY	0	0.032	0.014	36.576	0.003	0.003	0.000	0.000	0.000	0.000
24	A	27	VAL	0	-0.029	0.011	37.137	0.002	0.002	0.000	0.000	0.000	0.000
25	A	28	ARG	1	0.930	0.953	37.168	0.060	0.060	0.000	0.000	0.000	0.000
26	A	29	VAL	0	0.024	0.014	39.728	0.003	0.003	0.000	0.000	0.000	0.000
27	A	30	PRO	0	0.014	0.015	41.112	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	31	LYS	1	0.950	0.961	39.124	0.058	0.058	0.000	0.000	0.000	0.000
29	A	32	ASP	-1	-0.904	-0.947	41.963	-0.043	-0.043	0.000	0.000	0.000	0.000
30	A	33	THR	0	-0.036	-0.015	43.033	0.002	0.002	0.000	0.000	0.000	0.000
31	A	34	GLU	-1	-0.939	-0.951	42.908	-0.039	-0.039	0.000	0.000	0.000	0.000
32	A	35	PHE	0	-0.048	-0.031	40.642	0.001	0.001	0.000	0.000	0.000	0.000
33	A	36	GLN	0	0.015	0.006	42.413	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	37	LEU	0	-0.007	0.004	36.143	0.000	0.000	0.000	0.000	0.000	0.000
35	A	38	TYR	0	0.012	-0.002	40.571	0.002	0.002	0.000	0.000	0.000	0.000
36	A	39	LYS	1	0.986	0.997	38.155	0.030	0.030	0.000	0.000	0.000	0.000
37	A	40	LYS	1	0.990	0.991	40.417	0.027	0.027	0.000	0.000	0.000	0.000
38	A	41	ARG	1	0.923	0.956	41.334	0.019	0.019	0.000	0.000	0.000	0.000
39	A	42	LYS	1	0.910	0.958	36.397	0.026	0.026	0.000	0.000	0.000	0.000
40	A	43	GLN	0	-0.018	-0.016	42.291	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	44	ASP	-1	-0.869	-0.928	37.248	-0.022	-0.022	0.000	0.000	0.000	0.000
42	A	45	GLN	0	0.010	0.001	38.877	0.003	0.003	0.000	0.000	0.000	0.000
43	A	46	PHE	0	0.008	-0.011	37.906	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	47	VAL	0	0.056	0.025	37.200	0.001	0.001	0.000	0.000	0.000	0.000
45	A	48	LEU	0	-0.051	-0.020	38.385	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	49	HIS	1	0.837	0.896	37.285	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	50	GLY	0	-0.015	-0.013	39.326	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	51	GLU	-1	-0.847	-0.938	38.437	0.022	0.022	0.000	0.000	0.000	0.000
49	A	52	ASN	0	-0.002	-0.006	41.809	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	53	GLU	-1	-0.863	-0.935	41.313	0.024	0.024	0.000	0.000	0.000	0.000
51	A	54	ARG	1	0.913	0.967	44.583	-0.013	-0.013	0.000	0.000	0.000	0.000
52	A	55	LEU	0	-0.073	-0.039	46.428	0.000	0.000	0.000	0.000	0.000	0.000
53	A	56	GLU	-1	-0.851	-0.919	40.642	0.019	0.019	0.000	0.000	0.000	0.000
54	A	57	TYR	0	-0.058	-0.033	43.089	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	58	ASP	-1	-0.798	-0.873	40.462	0.011	0.011	0.000	0.000	0.000	0.000
56	A	59	GLY	0	0.028	0.006	42.508	0.000	0.000	0.000	0.000	0.000	0.000
57	A	60	GLU	-1	-0.944	-0.950	42.074	0.001	0.001	0.000	0.000	0.000	0.000
58	A	61	THR	0	-0.020	-0.001	42.806	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	62	ASP	-1	-0.833	-0.918	44.716	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	63	GLU	-1	-0.850	-0.918	43.314	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	64	LEU	0	0.015	0.004	45.596	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	65	THR	0	0.016	0.003	48.985	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	66	THR	0	-0.011	0.009	43.237	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	67	LYS	1	0.795	0.876	44.331	0.011	0.011	0.000	0.000	0.000	0.000
65	A	68	THR	0	-0.052	-0.009	47.722	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	69	ASN	0	-0.064	-0.048	50.343	0.000	0.000	0.000	0.000	0.000	0.000
67	A	70	GLN	0	0.008	0.006	48.480	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	71	TYR	0	0.048	0.025	48.756	0.000	0.000	0.000	0.000	0.000	0.000
69	A	72	MET	0	-0.048	-0.021	48.046	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	73	VAL	0	0.028	0.020	49.479	0.001	0.001	0.000	0.000	0.000	0.000
71	A	74	GLY	0	0.016	-0.005	51.011	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	75	LEU	0	-0.020	0.001	51.358	0.001	0.001	0.000	0.000	0.000	0.000
73	A	76	TYR	0	0.007	-0.013	54.919	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	77	ASP	-1	-0.865	-0.924	58.359	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	78	LYS	1	0.937	0.943	60.531	0.004	0.004	0.000	0.000	0.000	0.000
76	A	79	GLN	0	0.001	0.012	64.077	0.000	0.000	0.000	0.000	0.000	0.000
77	A	80	SER	0	-0.028	-0.014	60.678	0.000	0.000	0.000	0.000	0.000	0.000
78	A	81	GLY	0	0.034	0.027	62.816	0.000	0.000	0.000	0.000	0.000	0.000
79	A	82	LYS	1	0.923	0.967	57.444	0.011	0.011	0.000	0.000	0.000	0.000
80	A	83	ILE	0	0.000	-0.009	55.030	0.001	0.001	0.000	0.000	0.000	0.000
81	A	84	ASN	0	-0.023	0.007	51.020	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	85	LEU	0	-0.011	-0.016	50.713	0.001	0.001	0.000	0.000	0.000	0.000
83	A	86	TYR	0	0.029	0.019	45.668	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	87	ARG	1	0.921	0.961	43.072	0.018	0.018	0.000	0.000	0.000	0.000
85	A	88	ALA	0	0.005	-0.002	44.915	0.000	0.000	0.000	0.000	0.000	0.000
86	A	89	PRO	0	-0.010	0.014	41.992	0.000	0.000	0.000	0.000	0.000	0.000
87	A	90	VAL	0	-0.007	-0.010	45.072	0.001	0.001	0.000	0.000	0.000	0.000
88	A	91	VAL	0	-0.015	-0.002	43.157	0.000	0.000	0.000	0.000	0.000	0.000
89	A	92	THR	0	-0.038	-0.013	46.400	0.001	0.001	0.000	0.000	0.000	0.000
90	A	93	SER	0	0.030	-0.011	46.379	0.000	0.000	0.000	0.000	0.000	0.000
91	A	94	LYS	1	0.932	0.972	46.374	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	95	ILE	0	-0.009	-0.005	46.923	0.000	0.000	0.000	0.000	0.000	0.000
93	A	96	VAL	0	0.013	0.009	45.903	0.000	0.000	0.000	0.000	0.000	0.000
94	A	97	SER	0	-0.039	-0.022	46.917	0.001	0.001	0.000	0.000	0.000	0.000
95	A	98	LYS	1	0.898	0.959	40.369	-0.021	-0.021	0.000	0.000	0.000	0.000
96	A	99	NME	0	-0.025	-0.002	45.798	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ACE )