FMO DATABASE

FMODB ID: 8923Y

Calculation Name: 2FA8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FA8

Chain ID: A

ChEMBL ID:

UniProt ID: A9CKJ2

Base Structure: X-ray

Registration Date: 2023-09-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	86
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-601985.203309
FMO2-HF: Nuclear repulsion	567799.789971
FMO2-HF: Total energy	-34185.413338
FMO2-MP2: Total energy	-34285.274333

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:THR)

Summations of interaction energy for fragment #1(A:4:THR)

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.
-3.208	-1.161	0.005	-0.847	-1.206	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.029 / q_NPA : -0.028

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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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	PRO	0	0.054	0.032	3.500	-1.754	0.179	0.006	-0.838	-1.102	0.001
4	A	7	ARG	1	0.811	0.899	4.571	0.823	0.937	-0.001	-0.009	-0.104	0.000
5	A	8	ILE	0	0.022	0.017	7.121	-0.083	-0.083	0.000	0.000	0.000	0.000
6	A	9	ALA	0	-0.025	0.000	10.766	0.144	0.144	0.000	0.000	0.000	0.000
7	A	10	ILE	0	0.019	0.005	13.542	-0.033	-0.033	0.000	0.000	0.000	0.000
8	A	11	ARG	1	0.854	0.933	14.413	0.275	0.275	0.000	0.000	0.000	0.000
9	A	12	TYR	0	0.023	0.004	19.645	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	13	CYS	0	-0.094	-0.028	23.131	0.016	0.016	0.000	0.000	0.000	0.000
11	A	14	THR	0	0.043	0.012	25.893	0.000	0.000	0.000	0.000	0.000	0.000
12	A	15	GLN	0	0.052	0.014	27.950	0.006	0.006	0.000	0.000	0.000	0.000
13	A	16	CYS	0	-0.020	0.009	29.607	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	17	ASN	0	0.003	0.002	30.441	0.003	0.003	0.000	0.000	0.000	0.000
15	A	18	TRP	0	-0.045	-0.034	26.253	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	19	LEU	0	0.075	0.043	24.077	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	20	LEU	0	0.025	0.014	24.920	0.001	0.001	0.000	0.000	0.000	0.000
18	A	21	ARG	1	0.934	0.983	25.326	0.063	0.063	0.000	0.000	0.000	0.000
19	A	22	ALA	0	0.055	0.024	21.324	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	23	GLY	0	0.040	0.017	20.839	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	24	TRP	0	-0.050	-0.023	21.753	0.004	0.004	0.000	0.000	0.000	0.000
22	A	25	MET	0	0.004	0.005	20.107	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	26	ALA	0	0.045	0.012	17.348	-0.018	-0.018	0.000	0.000	0.000	0.000
24	A	27	GLN	0	-0.028	-0.022	17.577	0.022	0.022	0.000	0.000	0.000	0.000
25	A	28	GLU	-1	-0.841	-0.902	20.082	-0.039	-0.039	0.000	0.000	0.000	0.000
26	A	29	ILE	0	-0.010	-0.007	14.141	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	30	LEU	0	-0.002	-0.009	13.703	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	31	GLN	0	-0.042	-0.011	16.294	0.028	0.028	0.000	0.000	0.000	0.000
29	A	32	THR	0	-0.060	-0.028	17.729	0.016	0.016	0.000	0.000	0.000	0.000
30	A	33	PHE	0	0.017	0.002	12.927	-0.013	-0.013	0.000	0.000	0.000	0.000
31	A	34	ALA	0	0.017	0.032	12.427	0.019	0.019	0.000	0.000	0.000	0.000
32	A	35	SER	0	-0.030	-0.030	11.555	0.107	0.107	0.000	0.000	0.000	0.000
33	A	36	ASP	-1	-0.805	-0.883	9.112	0.371	0.371	0.000	0.000	0.000	0.000
34	A	37	ILE	0	-0.027	-0.005	7.910	-0.396	-0.396	0.000	0.000	0.000	0.000
35	A	38	GLY	0	-0.042	-0.018	6.238	0.426	0.426	0.000	0.000	0.000	0.000
36	A	39	GLU	-1	-0.843	-0.907	6.985	0.529	0.529	0.000	0.000	0.000	0.000
37	A	40	VAL	0	0.019	0.002	10.048	-0.212	-0.212	0.000	0.000	0.000	0.000
38	A	41	SER	0	-0.024	-0.017	12.065	0.095	0.095	0.000	0.000	0.000	0.000
39	A	42	LEU	0	-0.036	-0.014	14.255	-0.058	-0.058	0.000	0.000	0.000	0.000
40	A	43	ILE	0	-0.002	-0.011	14.679	0.028	0.028	0.000	0.000	0.000	0.000
41	A	44	PRO	0	0.009	0.012	19.061	-0.023	-0.023	0.000	0.000	0.000	0.000
42	A	45	SER	0	0.010	-0.002	21.710	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	46	THR	0	0.016	-0.009	24.139	0.005	0.005	0.000	0.000	0.000	0.000
44	A	47	GLY	0	0.047	0.015	26.977	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	48	GLY	0	0.010	-0.012	28.975	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	49	LEU	0	0.003	0.014	21.355	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	50	PHE	0	0.008	-0.032	22.044	0.018	0.018	0.000	0.000	0.000	0.000
48	A	51	GLU	-1	-0.859	-0.911	16.864	-0.285	-0.285	0.000	0.000	0.000	0.000
49	A	52	ILE	0	0.028	0.021	15.377	0.023	0.023	0.000	0.000	0.000	0.000
50	A	53	THR	0	-0.007	-0.011	12.667	-0.021	-0.021	0.000	0.000	0.000	0.000
51	A	54	VAL	0	0.025	0.010	8.961	0.067	0.067	0.000	0.000	0.000	0.000
52	A	55	ASP	-1	-0.806	-0.907	5.379	-2.619	-2.619	0.000	0.000	0.000	0.000
53	A	56	GLY	0	-0.029	-0.014	8.120	0.014	0.014	0.000	0.000	0.000	0.000
54	A	57	THR	0	0.012	0.017	11.410	0.132	0.132	0.000	0.000	0.000	0.000
55	A	58	ILE	0	-0.029	-0.017	13.466	0.008	0.008	0.000	0.000	0.000	0.000
56	A	59	ILE	0	0.014	0.012	14.620	0.004	0.004	0.000	0.000	0.000	0.000
57	A	60	TRP	0	-0.051	-0.037	17.348	0.034	0.034	0.000	0.000	0.000	0.000
58	A	61	GLU	-1	-0.786	-0.889	19.813	-0.174	-0.174	0.000	0.000	0.000	0.000
59	A	62	ARG	1	0.865	0.951	22.467	0.113	0.113	0.000	0.000	0.000	0.000
60	A	63	LYS	1	0.809	0.883	25.835	0.164	0.164	0.000	0.000	0.000	0.000
61	A	64	ARG	1	0.852	0.910	20.119	0.320	0.320	0.000	0.000	0.000	0.000
62	A	65	ASP	-1	-0.740	-0.849	22.981	-0.269	-0.269	0.000	0.000	0.000	0.000
63	A	66	GLY	0	0.017	0.037	26.272	0.006	0.006	0.000	0.000	0.000	0.000
64	A	67	GLY	0	-0.027	-0.013	28.029	0.013	0.013	0.000	0.000	0.000	0.000
65	A	68	PHE	0	-0.061	-0.050	25.349	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	69	PRO	0	0.036	0.043	21.638	0.006	0.006	0.000	0.000	0.000	0.000
67	A	70	GLY	0	0.020	0.005	24.718	0.019	0.019	0.000	0.000	0.000	0.000
68	A	71	PRO	0	0.031	0.002	23.121	-0.020	-0.020	0.000	0.000	0.000	0.000
69	A	72	LYS	1	0.927	0.960	22.416	0.144	0.144	0.000	0.000	0.000	0.000
70	A	73	GLU	-1	-0.814	-0.928	22.610	-0.200	-0.200	0.000	0.000	0.000	0.000
71	A	74	LEU	0	-0.004	0.002	17.973	-0.032	-0.032	0.000	0.000	0.000	0.000
72	A	75	LYS	1	0.873	0.929	18.131	0.038	0.038	0.000	0.000	0.000	0.000
73	A	76	GLN	0	0.034	0.023	17.812	-0.020	-0.020	0.000	0.000	0.000	0.000
74	A	77	ARG	1	0.866	0.935	18.011	0.243	0.243	0.000	0.000	0.000	0.000
75	A	78	ILE	0	-0.002	-0.003	12.586	-0.067	-0.067	0.000	0.000	0.000	0.000
76	A	79	ARG	1	0.798	0.885	13.615	0.257	0.257	0.000	0.000	0.000	0.000
77	A	80	ASP	-1	-0.861	-0.921	15.032	-0.481	-0.481	0.000	0.000	0.000	0.000
78	A	81	LEU	0	-0.062	-0.032	11.642	-0.034	-0.034	0.000	0.000	0.000	0.000
79	A	82	ILE	0	-0.062	-0.031	9.365	-0.201	-0.201	0.000	0.000	0.000	0.000
80	A	83	ASP	-1	-0.889	-0.960	10.642	-0.501	-0.501	0.000	0.000	0.000	0.000
81	A	84	PRO	0	0.005	-0.002	13.264	0.128	0.128	0.000	0.000	0.000	0.000
82	A	85	GLU	-1	-0.961	-0.980	16.036	-0.396	-0.396	0.000	0.000	0.000	0.000
83	A	86	ARG	1	0.834	0.941	14.572	0.233	0.233	0.000	0.000	0.000	0.000
84	A	87	ASP	-1	-0.827	-0.914	18.125	-0.172	-0.172	0.000	0.000	0.000	0.000
85	A	88	LEU	0	-0.090	-0.049	18.663	0.020	0.020	0.000	0.000	0.000	0.000
86	A	89	GLY	0	-0.099	-0.042	22.306	0.028	0.028	0.000	0.000	0.000	0.000

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