FMO DATABASE

FMODB ID: JMZG9

Calculation Name: 2FFG-A-Xray311

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FFG

Chain ID: A

ChEMBL ID:

UniProt ID: O34588

Base Structure: X-ray

Registration Date: 2021-09-06

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	82
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-557107.370412
FMO2-HF: Nuclear repulsion	523688.370097
FMO2-HF: Total energy	-33419.000315
FMO2-MP2: Total energy	-33515.043644

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:1:ACE )

Summations of interaction energy for fragment #1(A:1: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.
0.466	1.581	1.603	-1.344	-1.376	-0.005

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : -0.003

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	3	GLN	0	0.090	0.043	3.848	0.756	1.610	-0.006	-0.416	-0.433	0.000
4	A	4	LEU	0	0.077	0.040	7.125	0.294	0.294	0.000	0.000	0.000	0.000
5	A	5	MET	0	0.026	0.024	2.797	-0.489	-0.228	1.609	-0.928	-0.943	-0.005
6	A	6	GLY	0	-0.010	0.001	5.837	0.402	0.402	0.000	0.000	0.000	0.000
7	A	7	ILE	0	0.011	0.010	7.218	0.118	0.118	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.069	0.037	8.830	0.061	0.061	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.002	0.000	7.849	0.103	0.103	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.828	0.890	8.416	-0.047	-0.047	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.024	0.017	13.034	0.003	0.003	0.000	0.000	0.000	0.000
12	A	12	GLN	0	0.015	0.007	11.879	0.041	0.041	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.029	0.008	14.477	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.078	-0.016	16.573	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	15	GLN	0	0.025	0.009	18.195	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.965	-0.971	18.064	0.155	0.155	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.058	-0.054	19.934	0.000	0.000	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.040	-0.024	22.417	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.806	-0.910	23.965	0.033	0.033	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.083	-0.030	25.214	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	21	ALA	0	-0.069	-0.034	26.670	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.041	-0.009	28.401	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.994	-0.997	28.666	0.017	0.017	0.000	0.000	0.000	0.000
24	A	24	PRO	0	-0.067	-0.036	27.351	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	MET	0	0.064	0.055	22.808	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.015	-0.026	22.633	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.905	0.970	14.733	-0.032	-0.032	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.006	-0.009	19.828	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.040	-0.012	13.171	0.005	0.005	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.935	-0.983	16.818	-0.060	-0.060	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.043	0.027	15.809	-0.022	-0.022	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.030	-0.020	17.382	0.015	0.015	0.000	0.000	0.000	0.000
33	A	33	GLY	0	-0.012	0.002	19.102	0.012	0.012	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.955	-0.968	21.100	-0.082	-0.082	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.888	0.939	20.929	0.029	0.029	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.063	0.054	19.245	0.005	0.005	0.000	0.000	0.000	0.000
37	A	37	CYS	0	-0.023	-0.012	19.136	0.004	0.004	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.001	-0.011	20.599	0.005	0.005	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.019	0.002	18.296	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.939	0.972	21.586	0.019	0.019	0.000	0.000	0.000	0.000
41	A	41	TYR	0	0.005	0.019	21.765	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	42	PHE	0	0.013	-0.023	23.796	0.006	0.006	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.791	-0.873	26.694	0.024	0.024	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.803	0.897	27.660	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.038	-0.025	27.689	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	46	GLN	0	0.022	-0.005	23.670	0.010	0.010	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.020	0.004	23.435	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	48	PHE	0	-0.012	-0.019	18.693	0.002	0.002	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.952	-0.975	23.064	-0.034	-0.034	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.000	-0.003	20.210	0.002	0.002	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.004	-0.003	23.540	0.004	0.004	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.028	0.008	23.616	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.039	-0.030	23.755	0.010	0.010	0.000	0.000	0.000	0.000
54	A	54	GLN	0	0.075	0.035	26.869	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.959	0.961	28.795	0.075	0.075	0.000	0.000	0.000	0.000
56	A	56	GLY	0	-0.051	-0.020	31.666	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.892	-0.927	33.020	-0.044	-0.044	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.888	0.952	33.029	0.035	0.035	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.009	-0.002	28.924	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	ASN	0	0.004	0.004	29.359	0.008	0.008	0.000	0.000	0.000	0.000
61	A	61	THR	0	-0.024	-0.016	27.630	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	62	TYR	0	0.016	0.001	25.118	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	PRO	0	-0.018	-0.001	25.361	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	PHE	0	0.038	0.014	21.788	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.900	-0.946	23.871	-0.027	-0.027	0.000	0.000	0.000	0.000
66	A	66	ASN	0	0.049	0.023	18.525	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	ILE	0	0.045	0.009	13.795	-0.014	-0.014	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.871	-0.931	13.809	-0.089	-0.089	0.000	0.000	0.000	0.000
69	A	69	MET	0	-0.050	-0.029	15.527	-0.032	-0.032	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.016	0.028	17.023	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.003	-0.035	12.638	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.031	-0.007	14.251	-0.053	-0.053	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.885	-0.925	15.365	-0.157	-0.157	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.028	-0.026	15.112	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	75	PHE	0	-0.032	-0.028	10.319	-0.043	-0.043	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.923	-0.973	14.337	-0.246	-0.246	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.000	-0.004	17.268	0.012	0.012	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.075	-0.048	13.883	0.007	0.007	0.000	0.000	0.000	0.000
79	A	79	GLN	0	-0.087	-0.029	12.429	-0.019	-0.019	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.046	-0.002	16.651	0.012	0.012	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.988	-0.987	18.274	-0.201	-0.201	0.000	0.000	0.000	0.000
82	A	82	NME	0	-0.063	-0.038	19.844	0.016	0.016	0.000	0.000	0.000	0.000

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