FMO DATABASE

FMODB ID: R1JQ8

Calculation Name: 1F02-T-Xray309

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1F02

Chain ID: T

ChEMBL ID:

UniProt ID: P19809

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	66
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-309920.455514
FMO2-HF: Nuclear repulsion	285033.659083
FMO2-HF: Total energy	-24886.796431
FMO2-MP2: Total energy	-24959.565461

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(T:271:MET )

Summations of interaction energy for fragment #1(T:271:MET )

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.
-24.588	-16.365	1.289	-4.466	-5.045	-0.015

Interaction energy analysis for fragmet #1(T:271:MET )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.023 / 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	T	273	GLN	0	0.013	0.013	3.243	-5.483	-0.746	0.029	-2.487	-2.278	0.007
4	T	274	ALA	0	0.064	0.030	3.826	-1.490	-1.264	0.000	-0.034	-0.193	0.000
5	T	275	ALA	0	-0.043	-0.013	5.697	-0.424	-0.424	0.000	0.000	0.000	0.000
6	T	276	ASN	0	-0.014	-0.009	7.798	-0.024	-0.024	0.000	0.000	0.000	0.000
7	T	277	ALA	0	0.010	0.000	8.138	-0.157	-0.157	0.000	0.000	0.000	0.000
8	T	278	ALA	0	0.024	0.020	9.143	-0.118	-0.118	0.000	0.000	0.000	0.000
9	T	279	GLU	-1	-0.870	-0.945	11.053	-0.014	-0.014	0.000	0.000	0.000	0.000
10	T	280	SER	0	-0.082	-0.058	12.730	-0.050	-0.050	0.000	0.000	0.000	0.000
11	T	281	ALA	0	0.016	0.019	13.551	-0.023	-0.023	0.000	0.000	0.000	0.000
12	T	282	THR	0	-0.019	-0.001	15.163	-0.050	-0.050	0.000	0.000	0.000	0.000
13	T	283	LYS	1	0.979	0.982	16.939	-0.209	-0.209	0.000	0.000	0.000	0.000
14	T	284	ASP	-1	-0.881	-0.935	18.654	0.290	0.290	0.000	0.000	0.000	0.000
15	T	285	GLN	0	0.037	0.026	19.668	-0.014	-0.014	0.000	0.000	0.000	0.000
16	T	286	LEU	0	-0.010	-0.016	21.138	-0.020	-0.020	0.000	0.000	0.000	0.000
17	T	287	THR	0	-0.027	-0.014	22.718	-0.016	-0.016	0.000	0.000	0.000	0.000
18	T	288	GLN	0	-0.100	-0.054	24.135	0.008	0.008	0.000	0.000	0.000	0.000
19	T	289	GLU	-1	-0.924	-0.980	25.641	0.094	0.094	0.000	0.000	0.000	0.000
20	T	290	ALA	0	-0.027	0.005	27.434	-0.013	-0.013	0.000	0.000	0.000	0.000
21	T	291	PHE	0	0.044	0.004	27.818	-0.008	-0.008	0.000	0.000	0.000	0.000
22	T	292	LYS	1	0.818	0.942	29.568	-0.111	-0.111	0.000	0.000	0.000	0.000
23	T	293	ASN	0	0.019	-0.001	33.038	-0.005	-0.005	0.000	0.000	0.000	0.000
24	T	294	PRO	0	0.025	0.000	34.568	0.000	0.000	0.000	0.000	0.000	0.000
25	T	295	GLU	-1	-0.921	-0.936	36.230	0.015	0.015	0.000	0.000	0.000	0.000
26	T	296	ASN	0	-0.047	-0.042	31.760	-0.012	-0.012	0.000	0.000	0.000	0.000
27	T	297	GLN	0	-0.032	0.002	33.436	0.005	0.005	0.000	0.000	0.000	0.000
28	T	298	LYS	1	0.897	0.958	33.267	-0.041	-0.041	0.000	0.000	0.000	0.000
29	T	299	VAL	0	-0.043	-0.024	36.723	0.005	0.005	0.000	0.000	0.000	0.000
30	T	300	ASN	0	-0.033	-0.017	38.756	0.002	0.002	0.000	0.000	0.000	0.000
31	T	301	ILE	0	0.013	0.008	41.735	-0.001	-0.001	0.000	0.000	0.000	0.000
32	T	302	ASP	-1	-0.806	-0.895	45.374	0.047	0.047	0.000	0.000	0.000	0.000
33	T	303	ALA	0	0.063	0.011	46.746	-0.003	-0.003	0.000	0.000	0.000	0.000
34	T	304	ASN	0	-0.083	-0.030	49.810	-0.004	-0.004	0.000	0.000	0.000	0.000
35	T	305	GLY	0	-0.047	-0.037	50.022	-0.003	-0.003	0.000	0.000	0.000	0.000
36	T	306	ASN	0	-0.095	-0.052	48.971	-0.001	-0.001	0.000	0.000	0.000	0.000
37	T	307	ALA	0	0.022	0.012	44.326	0.002	0.002	0.000	0.000	0.000	0.000
38	T	308	ILE	0	-0.024	0.001	41.894	0.003	0.003	0.000	0.000	0.000	0.000
39	T	309	PRO	0	-0.001	-0.002	37.756	-0.003	-0.003	0.000	0.000	0.000	0.000
40	T	310	SER	0	0.037	0.009	36.210	0.008	0.008	0.000	0.000	0.000	0.000
41	T	311	GLY	0	-0.039	-0.025	32.274	-0.002	-0.002	0.000	0.000	0.000	0.000
42	T	312	GLU	-1	-0.931	-0.953	30.672	0.071	0.071	0.000	0.000	0.000	0.000
43	T	313	LEU	0	-0.003	-0.002	27.505	-0.006	-0.006	0.000	0.000	0.000	0.000
44	T	314	LYS	1	0.916	0.950	31.250	-0.016	-0.016	0.000	0.000	0.000	0.000
45	T	315	ASP	-1	-0.804	-0.901	30.153	0.014	0.014	0.000	0.000	0.000	0.000
46	T	316	ASP	-1	-0.918	-0.956	29.167	-0.017	-0.017	0.000	0.000	0.000	0.000
47	T	317	ILE	0	-0.004	-0.009	28.161	-0.006	-0.006	0.000	0.000	0.000	0.000
48	T	318	VAL	0	-0.016	-0.022	25.084	0.004	0.004	0.000	0.000	0.000	0.000
49	T	319	GLU	-1	-0.972	-0.987	24.506	-0.077	-0.077	0.000	0.000	0.000	0.000
50	T	320	GLN	0	-0.029	-0.016	24.148	-0.010	-0.010	0.000	0.000	0.000	0.000
51	T	321	ILE	0	-0.020	0.011	22.517	-0.006	-0.006	0.000	0.000	0.000	0.000
52	T	322	ALA	0	-0.105	-0.058	20.076	0.000	0.000	0.000	0.000	0.000	0.000
53	T	323	GLN	0	0.072	0.047	20.240	0.000	0.000	0.000	0.000	0.000	0.000
54	T	324	GLN	0	-0.021	-0.021	18.907	-0.030	-0.030	0.000	0.000	0.000	0.000
55	T	325	ALA	0	0.038	0.022	16.783	-0.003	-0.003	0.000	0.000	0.000	0.000
56	T	326	LYS	1	0.915	0.973	11.421	0.255	0.255	0.000	0.000	0.000	0.000
57	T	327	GLU	-1	-0.935	-0.967	14.412	-0.376	-0.376	0.000	0.000	0.000	0.000
58	T	328	ALA	0	0.020	0.000	14.267	-0.081	-0.081	0.000	0.000	0.000	0.000
59	T	329	GLY	0	-0.051	-0.042	10.578	-0.014	-0.014	0.000	0.000	0.000	0.000
60	T	330	GLU	-1	-0.872	-0.941	9.633	-1.285	-1.285	0.000	0.000	0.000	0.000
61	T	331	VAL	0	-0.019	0.002	10.465	-0.294	-0.294	0.000	0.000	0.000	0.000
62	T	332	ALA	0	-0.012	-0.003	7.471	-0.042	-0.042	0.000	0.000	0.000	0.000
63	T	333	ARG	1	0.860	0.928	5.382	1.169	1.169	0.000	0.000	0.000	0.000
64	T	334	GLN	0	-0.061	-0.020	6.185	-0.778	-0.778	0.000	0.000	0.000	0.000
65	T	335	GLN	0	-0.126	-0.052	8.032	0.219	0.219	0.000	0.000	0.000	0.000
66	T	336	ALA	-1	-0.972	-0.980	2.570	-15.459	-12.199	1.260	-1.945	-2.574	-0.022

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Interactive mode: IFIE and PIEDA for fragment #1(T:271:MET )