FMO DATABASE

FMODB ID: GQMG1

Calculation Name: 1Y9B-A-Xray316

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Y9B

Chain ID: A

ChEMBL ID:

UniProt ID: Q9K2J6

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	83
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-361987.487422
FMO2-HF: Nuclear repulsion	331837.70252
FMO2-HF: Total energy	-30149.784902
FMO2-MP2: Total energy	-30237.878159

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:2:ACE )

Summations of interaction energy for fragment #1(A:2: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.
0.847	2.415	-0.004	-0.773	-0.791	-0.002

Interaction energy analysis for fragmet #1(A:2:ACE )

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 : 0.000

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	A	4	THR	0	0.016	0.016	3.859	-0.172	1.396	-0.004	-0.773	-0.791	-0.002
4	A	5	LEU	0	0.008	0.015	5.320	0.247	0.247	0.000	0.000	0.000	0.000
5	A	6	PRO	0	0.017	0.009	6.963	-0.403	-0.403	0.000	0.000	0.000	0.000
6	A	7	ARG	1	0.970	0.982	7.351	0.927	0.927	0.000	0.000	0.000	0.000
7	A	8	ILE	0	0.054	0.026	9.147	0.169	0.169	0.000	0.000	0.000	0.000
8	A	9	THR	0	-0.055	-0.037	11.777	-0.053	-0.053	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.000	0.005	14.511	0.031	0.031	0.000	0.000	0.000	0.000
10	A	11	ARG	1	0.950	0.984	18.174	0.170	0.170	0.000	0.000	0.000	0.000
11	A	12	VAL	0	0.008	0.001	20.390	0.009	0.009	0.000	0.000	0.000	0.000
12	A	13	ASP	-1	-0.850	-0.917	22.945	-0.096	-0.096	0.000	0.000	0.000	0.000
13	A	14	VAL	0	0.027	-0.010	25.720	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.837	-0.912	27.328	-0.068	-0.068	0.000	0.000	0.000	0.000
15	A	16	THR	0	-0.057	-0.030	23.272	0.003	0.003	0.000	0.000	0.000	0.000
16	A	17	GLN	0	-0.048	-0.029	21.877	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	18	ASP	-1	-0.839	-0.926	23.839	-0.076	-0.076	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.057	-0.011	25.897	0.008	0.008	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.028	-0.032	19.896	0.004	0.004	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.007	0.014	22.379	0.004	0.004	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.966	0.980	23.530	0.045	0.045	0.000	0.000	0.000	0.000
22	A	23	ALA	0	-0.041	-0.025	23.904	0.008	0.008	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.002	0.001	20.426	0.007	0.007	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.014	0.012	22.125	0.010	0.010	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.043	-0.023	24.755	0.008	0.008	0.000	0.000	0.000	0.000
26	A	27	ALA	0	-0.036	-0.005	22.275	0.006	0.006	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.003	0.008	22.918	0.008	0.008	0.000	0.000	0.000	0.000
28	A	29	MET	0	-0.076	-0.032	18.131	0.001	0.001	0.000	0.000	0.000	0.000
29	A	30	SER	0	-0.015	-0.007	16.877	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	31	SER	0	0.021	-0.001	14.464	-0.026	-0.026	0.000	0.000	0.000	0.000
31	A	32	ILE	0	0.103	0.046	17.163	0.007	0.007	0.000	0.000	0.000	0.000
32	A	33	ASN	0	-0.001	-0.009	12.127	0.011	0.011	0.000	0.000	0.000	0.000
33	A	34	SER	0	0.006	-0.004	13.050	-0.016	-0.016	0.000	0.000	0.000	0.000
34	A	35	PHE	0	0.048	0.028	14.009	0.018	0.018	0.000	0.000	0.000	0.000
35	A	36	VAL	0	-0.008	0.003	15.026	0.010	0.010	0.000	0.000	0.000	0.000
36	A	37	LEU	0	-0.012	0.003	9.523	0.004	0.004	0.000	0.000	0.000	0.000
37	A	38	ASN	0	-0.013	-0.017	13.693	0.020	0.020	0.000	0.000	0.000	0.000
38	A	39	ALA	0	0.074	0.041	15.912	0.012	0.012	0.000	0.000	0.000	0.000
39	A	40	ALA	0	-0.039	-0.029	15.423	0.008	0.008	0.000	0.000	0.000	0.000
40	A	41	ILE	0	-0.010	-0.016	11.931	0.016	0.016	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.930	-0.962	16.416	0.008	0.008	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.920	0.976	19.975	0.043	0.043	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.009	-0.002	17.848	0.002	0.002	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.950	0.977	16.661	-0.069	-0.069	0.000	0.000	0.000	0.000
45	A	46	GLN	0	0.088	0.039	21.260	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	47	VAL	0	-0.091	-0.052	22.867	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	48	ILE	0	0.012	0.005	19.758	0.000	0.000	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.909	-0.949	24.076	0.023	0.023	0.000	0.000	0.000	0.000
49	A	50	ARG	1	0.906	0.956	26.667	0.013	0.013	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.912	-0.955	27.181	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	52	GLN	0	-0.025	-0.023	26.214	0.003	0.003	0.000	0.000	0.000	0.000
52	A	53	ALA	0	-0.009	-0.005	29.716	0.001	0.001	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.006	0.001	32.049	0.000	0.000	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.922	0.966	30.458	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	56	LEU	0	0.000	0.011	34.183	0.000	0.000	0.000	0.000	0.000	0.000
56	A	57	SER	0	0.023	0.014	36.054	0.000	0.000	0.000	0.000	0.000	0.000
57	A	58	GLN	0	0.004	0.002	37.490	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	59	ALA	0	-0.030	-0.029	37.864	0.000	0.000	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.875	-0.941	39.754	0.011	0.011	0.000	0.000	0.000	0.000
60	A	61	ALA	0	-0.041	-0.013	42.150	0.000	0.000	0.000	0.000	0.000	0.000
61	A	62	VAL	0	-0.031	-0.013	42.090	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	63	LEU	0	0.014	0.011	42.673	0.000	0.000	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.014	-0.002	46.035	0.000	0.000	0.000	0.000	0.000	0.000
64	A	65	MET	0	-0.019	-0.008	47.655	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.926	-0.959	48.688	0.006	0.006	0.000	0.000	0.000	0.000
66	A	67	ALA	0	-0.030	-0.035	50.317	0.000	0.000	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.055	-0.047	51.630	0.000	0.000	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.866	-0.915	52.990	0.000	0.000	0.000	0.000	0.000	0.000
69	A	70	ASN	0	-0.143	-0.065	53.612	0.000	0.000	0.000	0.000	0.000	0.000
70	A	71	PRO	0	0.094	0.047	56.555	0.001	0.001	0.000	0.000	0.000	0.000
71	A	72	ALA	0	-0.020	-0.018	58.038	0.001	0.001	0.000	0.000	0.000	0.000
72	A	73	VAL	0	0.042	0.014	55.722	0.001	0.001	0.000	0.000	0.000	0.000
73	A	74	VAL	0	-0.055	0.002	53.544	0.001	0.001	0.000	0.000	0.000	0.000
74	A	75	ASN	0	0.042	-0.006	56.017	0.001	0.001	0.000	0.000	0.000	0.000
75	A	76	ALA	0	-0.038	-0.011	59.094	0.000	0.000	0.000	0.000	0.000	0.000
76	A	77	LYS	1	0.962	0.968	51.709	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	78	LEU	0	-0.009	0.001	53.731	0.001	0.001	0.000	0.000	0.000	0.000
78	A	79	LYS	1	0.931	0.980	56.784	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	80	LEU	0	-0.024	-0.010	57.676	0.000	0.000	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.004	0.001	54.724	0.000	0.000	0.000	0.000	0.000	0.000
81	A	82	SER	0	-0.061	-0.028	56.669	0.000	0.000	0.000	0.000	0.000	0.000
82	A	83	GLU	-1	-0.965	-0.968	59.253	0.009	0.009	0.000	0.000	0.000	0.000
83	A	84	NME	0	-0.040	-0.020	59.876	0.001	0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:2:ACE )