FMO DATABASE

FMODB ID: 1JGKZ

Calculation Name: 2FO1-D-Xray311

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FO1

Chain ID: D

ChEMBL ID:

UniProt ID: Q09260

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:

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	65
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-274573.340219
FMO2-HF: Nuclear repulsion	248261.929481
FMO2-HF: Total energy	-26311.410738
FMO2-MP2: Total energy	-26388.816272

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(D:51:ACE )

Summations of interaction energy for fragment #1(D:51: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.
-0.263	0.622	-0.006	-0.379	-0.5	-0.001

Interaction energy analysis for fragmet #1(D:51: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 : -0.035

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	D	53	ASP	-1	-0.945	-0.958	3.845	0.015	0.900	-0.006	-0.379	-0.500	-0.001
4	D	54	GLU	-1	-0.875	-0.951	6.869	-0.357	-0.357	0.000	0.000	0.000	0.000
5	D	55	PRO	0	-0.150	-0.076	9.240	0.077	0.077	0.000	0.000	0.000	0.000
6	D	56	THR	0	0.033	0.016	13.137	-0.006	-0.006	0.000	0.000	0.000	0.000
7	D	57	ILE	0	-0.038	-0.004	15.936	0.034	0.034	0.000	0.000	0.000	0.000
8	D	58	GLY	0	0.064	0.024	18.210	-0.024	-0.024	0.000	0.000	0.000	0.000
9	D	59	ASP	-1	-0.844	-0.942	19.082	-0.137	-0.137	0.000	0.000	0.000	0.000
10	D	60	LEU	0	-0.006	0.004	21.568	0.012	0.012	0.000	0.000	0.000	0.000
11	D	61	ASN	0	-0.012	-0.002	24.546	0.020	0.020	0.000	0.000	0.000	0.000
12	D	62	ALA	0	0.018	0.037	24.742	0.012	0.012	0.000	0.000	0.000	0.000
13	D	63	PHE	0	0.025	-0.004	25.890	0.010	0.010	0.000	0.000	0.000	0.000
14	D	64	HIS	0	-0.011	-0.008	27.626	0.014	0.014	0.000	0.000	0.000	0.000
15	D	65	SER	0	-0.025	-0.005	29.359	0.009	0.009	0.000	0.000	0.000	0.000
16	D	66	GLY	0	0.026	0.001	30.426	0.007	0.007	0.000	0.000	0.000	0.000
17	D	67	GLU	-1	-0.953	-0.999	31.608	-0.090	-0.090	0.000	0.000	0.000	0.000
18	D	68	GLU	-1	-0.957	-0.958	33.709	-0.063	-0.063	0.000	0.000	0.000	0.000
19	D	69	LEU	0	-0.017	-0.019	33.390	0.006	0.006	0.000	0.000	0.000	0.000
20	D	70	HIS	0	0.014	0.011	32.745	0.010	0.010	0.000	0.000	0.000	0.000
21	D	71	ARG	1	0.986	0.997	37.518	0.064	0.064	0.000	0.000	0.000	0.000
22	D	72	GLN	0	-0.060	-0.033	39.145	0.007	0.007	0.000	0.000	0.000	0.000
23	D	73	ARG	1	0.940	0.964	38.390	0.066	0.066	0.000	0.000	0.000	0.000
24	D	74	SER	0	-0.015	0.009	41.795	0.004	0.004	0.000	0.000	0.000	0.000
25	D	75	GLU	-1	-0.864	-0.941	43.475	-0.045	-0.045	0.000	0.000	0.000	0.000
26	D	76	LEU	0	-0.055	-0.009	45.210	0.003	0.003	0.000	0.000	0.000	0.000
27	D	77	ALA	0	-0.008	-0.023	45.953	0.003	0.003	0.000	0.000	0.000	0.000
28	D	78	ARG	1	0.907	0.958	45.007	0.052	0.052	0.000	0.000	0.000	0.000
29	D	79	ALA	0	0.016	0.020	49.311	0.002	0.002	0.000	0.000	0.000	0.000
30	D	80	ASN	0	-0.019	-0.027	49.484	0.000	0.000	0.000	0.000	0.000	0.000
31	D	81	TYR	0	0.010	0.003	51.521	0.002	0.002	0.000	0.000	0.000	0.000
32	D	82	GLU	-1	-0.872	-0.950	53.334	-0.032	-0.032	0.000	0.000	0.000	0.000
33	D	83	LYS	1	0.917	0.978	54.938	0.034	0.034	0.000	0.000	0.000	0.000
34	D	84	ALA	0	-0.007	-0.010	56.905	0.001	0.001	0.000	0.000	0.000	0.000
35	D	85	ARG	1	0.981	1.019	56.585	0.033	0.033	0.000	0.000	0.000	0.000
36	D	86	PRO	0	-0.015	-0.044	58.754	0.000	0.000	0.000	0.000	0.000	0.000
37	D	87	GLU	-1	-0.879	-0.950	61.160	-0.027	-0.027	0.000	0.000	0.000	0.000
38	D	88	MET	0	-0.026	-0.007	57.850	0.000	0.000	0.000	0.000	0.000	0.000
39	D	89	ILE	0	-0.056	-0.023	60.902	0.001	0.001	0.000	0.000	0.000	0.000
40	D	90	ALA	0	0.018	0.032	62.993	0.001	0.001	0.000	0.000	0.000	0.000
41	D	91	ASN	0	0.037	0.005	62.715	0.001	0.001	0.000	0.000	0.000	0.000
42	D	92	GLN	0	-0.026	0.000	62.095	0.001	0.001	0.000	0.000	0.000	0.000
43	D	93	ARG	1	0.938	0.948	64.966	0.024	0.024	0.000	0.000	0.000	0.000
44	D	94	ALA	0	0.014	0.019	67.709	0.001	0.001	0.000	0.000	0.000	0.000
45	D	95	VAL	0	0.047	0.027	66.914	0.001	0.001	0.000	0.000	0.000	0.000
46	D	96	THR	0	-0.036	-0.016	66.359	0.000	0.000	0.000	0.000	0.000	0.000
47	D	97	ALA	0	-0.025	-0.022	68.547	0.000	0.000	0.000	0.000	0.000	0.000
48	D	98	HIS	0	-0.028	-0.004	71.753	0.001	0.001	0.000	0.000	0.000	0.000
49	D	99	LEU	0	0.014	-0.006	69.825	0.001	0.001	0.000	0.000	0.000	0.000
50	D	100	PHE	0	0.031	0.018	73.280	0.000	0.000	0.000	0.000	0.000	0.000
51	D	101	ASN	0	-0.006	0.002	75.164	0.000	0.000	0.000	0.000	0.000	0.000
52	D	102	ARG	1	0.976	1.003	74.552	0.019	0.019	0.000	0.000	0.000	0.000
53	D	103	TYR	0	-0.062	-0.038	75.977	0.000	0.000	0.000	0.000	0.000	0.000
54	D	104	THR	0	0.020	-0.023	77.844	0.000	0.000	0.000	0.000	0.000	0.000
55	D	105	GLU	-1	-0.914	-0.951	80.934	-0.016	-0.016	0.000	0.000	0.000	0.000
56	D	106	ASP	-1	-0.973	-0.987	79.853	-0.017	-0.017	0.000	0.000	0.000	0.000
57	D	107	GLU	-1	-0.921	-0.954	80.578	-0.017	-0.017	0.000	0.000	0.000	0.000
58	D	108	GLU	-1	-0.969	-0.991	82.594	-0.014	-0.014	0.000	0.000	0.000	0.000
59	D	109	ARG	1	0.958	0.984	85.355	0.015	0.015	0.000	0.000	0.000	0.000
60	D	110	LYS	1	0.959	0.984	80.248	0.017	0.017	0.000	0.000	0.000	0.000
61	D	111	ARG	1	0.892	0.951	83.509	0.016	0.016	0.000	0.000	0.000	0.000
62	D	112	VAL	0	-0.057	-0.022	89.308	0.000	0.000	0.000	0.000	0.000	0.000
63	D	113	GLU	-1	-1.033	-1.007	88.978	-0.014	-0.014	0.000	0.000	0.000	0.000
64	D	114	GLN	0	-0.043	-0.020	89.288	0.000	0.000	0.000	0.000	0.000	0.000
65	D	115	NME	0	-0.016	0.006	94.011	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:51:ACE )