FMO DATABASE

FMODB ID: K37J3

Calculation Name: 1O6A-A-Xray319

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1O6A

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2021-09-07

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	88
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-505797.996728
FMO2-HF: Nuclear repulsion	471746.250055
FMO2-HF: Total energy	-34051.746672
FMO2-MP2: Total energy	-34151.869148

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:67:ACE )

Summations of interaction energy for fragment #1(A:67: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.
-1.017	0.552	1.76	-1.609	-1.719	-0.001

Interaction energy analysis for fragmet #1(A:67:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / 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	A	69	ASP	-1	-0.778	-0.878	3.851	-0.432	0.839	-0.005	-0.555	-0.711	-0.002
4	A	70	LYS	1	0.891	0.931	2.312	-1.476	-1.537	1.757	-0.933	-0.762	0.001
5	A	71	LEU	0	-0.012	-0.007	3.690	-0.167	0.090	0.008	-0.113	-0.152	0.000
6	A	72	GLU	-1	-0.867	-0.928	5.021	-0.261	-0.159	0.000	-0.008	-0.094	0.000
7	A	73	LEU	0	-0.044	-0.022	7.683	0.168	0.168	0.000	0.000	0.000	0.000
8	A	74	LEU	0	-0.074	-0.049	5.582	0.146	0.146	0.000	0.000	0.000	0.000
9	A	75	LEU	0	-0.034	-0.008	9.229	0.014	0.014	0.000	0.000	0.000	0.000
10	A	76	ASP	-1	-0.873	-0.934	11.296	-0.114	-0.114	0.000	0.000	0.000	0.000
11	A	77	ILE	0	-0.107	-0.029	10.598	0.046	0.046	0.000	0.000	0.000	0.000
12	A	78	PRO	0	-0.010	-0.005	14.328	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	79	LEU	0	-0.009	0.001	13.150	0.026	0.026	0.000	0.000	0.000	0.000
14	A	80	LYS	1	0.930	0.964	17.383	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	81	VAL	0	0.025	0.014	19.730	0.003	0.003	0.000	0.000	0.000	0.000
16	A	82	THR	0	-0.038	-0.019	21.939	0.006	0.006	0.000	0.000	0.000	0.000
17	A	83	VAL	0	0.014	0.001	24.650	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	84	GLU	-1	-0.837	-0.884	27.265	0.009	0.009	0.000	0.000	0.000	0.000
19	A	85	LEU	0	0.019	0.001	29.550	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	86	GLY	0	0.059	0.013	32.375	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	87	ARG	1	0.768	0.875	25.913	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	88	THR	0	0.078	0.033	33.686	0.000	0.000	0.000	0.000	0.000	0.000
23	A	89	ARG	1	0.909	0.955	34.710	-0.018	-0.018	0.000	0.000	0.000	0.000
24	A	90	MET	0	0.020	0.015	37.839	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	91	THR	0	0.013	0.003	40.443	0.002	0.002	0.000	0.000	0.000	0.000
26	A	92	LEU	0	0.076	0.031	42.283	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	93	LYS	1	0.914	0.957	43.575	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	94	ARG	1	0.955	0.984	44.538	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	95	VAL	0	0.013	-0.008	40.910	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	96	LEU	0	-0.039	-0.027	44.035	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	97	GLU	-1	-0.882	-0.934	47.000	0.009	0.009	0.000	0.000	0.000	0.000
32	A	98	MET	0	-0.113	-0.034	41.798	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	99	ILE	0	0.013	0.015	47.573	0.000	0.000	0.000	0.000	0.000	0.000
34	A	100	HIS	0	0.042	0.000	48.274	0.000	0.000	0.000	0.000	0.000	0.000
35	A	101	GLY	0	0.009	0.000	48.305	0.000	0.000	0.000	0.000	0.000	0.000
36	A	102	SER	0	-0.050	-0.010	46.685	0.000	0.000	0.000	0.000	0.000	0.000
37	A	103	ILE	0	0.030	0.015	45.117	0.000	0.000	0.000	0.000	0.000	0.000
38	A	104	ILE	0	-0.053	-0.040	39.785	0.002	0.002	0.000	0.000	0.000	0.000
39	A	105	GLU	-1	-0.929	-0.949	41.550	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	106	LEU	0	-0.076	-0.053	35.755	0.002	0.002	0.000	0.000	0.000	0.000
41	A	107	ASP	-1	-0.901	-0.954	33.137	0.001	0.001	0.000	0.000	0.000	0.000
42	A	108	LYS	1	0.818	0.920	30.314	0.017	0.017	0.000	0.000	0.000	0.000
43	A	109	LEU	0	-0.002	0.004	35.547	0.001	0.001	0.000	0.000	0.000	0.000
44	A	110	THR	0	-0.014	-0.018	36.862	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	111	GLY	0	-0.006	-0.010	37.539	0.000	0.000	0.000	0.000	0.000	0.000
46	A	112	GLU	-1	-0.912	-0.950	32.766	-0.019	-0.019	0.000	0.000	0.000	0.000
47	A	113	PRO	0	-0.044	0.006	29.356	0.001	0.001	0.000	0.000	0.000	0.000
48	A	114	VAL	0	-0.012	-0.018	28.652	0.005	0.005	0.000	0.000	0.000	0.000
49	A	115	ASP	-1	-0.809	-0.905	25.892	-0.025	-0.025	0.000	0.000	0.000	0.000
50	A	116	ILE	0	-0.036	-0.017	21.683	0.002	0.002	0.000	0.000	0.000	0.000
51	A	117	LEU	0	-0.013	-0.016	21.111	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	118	VAL	0	0.007	-0.006	16.051	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	119	ASN	0	0.015	0.000	15.266	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	120	GLY	0	0.001	0.001	18.643	0.016	0.016	0.000	0.000	0.000	0.000
55	A	121	LYS	1	0.899	0.970	15.906	-0.104	-0.104	0.000	0.000	0.000	0.000
56	A	122	LEU	0	0.012	0.013	19.047	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	123	ILE	0	0.006	0.001	15.879	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	124	ALA	0	-0.016	-0.017	18.926	-0.019	-0.019	0.000	0.000	0.000	0.000
59	A	125	ARG	1	0.887	0.945	21.945	0.047	0.047	0.000	0.000	0.000	0.000
60	A	126	GLY	0	0.037	0.009	25.733	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	127	GLU	-1	-0.845	-0.904	28.191	-0.046	-0.046	0.000	0.000	0.000	0.000
62	A	128	VAL	0	-0.001	-0.005	31.116	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	129	VAL	0	-0.052	-0.026	31.434	0.000	0.000	0.000	0.000	0.000	0.000
64	A	130	VAL	0	0.035	0.015	33.987	0.002	0.002	0.000	0.000	0.000	0.000
65	A	131	ILE	0	-0.062	-0.036	31.095	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	132	ASP	-1	-0.933	-0.968	34.423	-0.036	-0.036	0.000	0.000	0.000	0.000
67	A	133	GLU	-1	-0.905	-0.943	36.928	-0.023	-0.023	0.000	0.000	0.000	0.000
68	A	134	ASN	0	-0.066	-0.030	33.002	0.003	0.003	0.000	0.000	0.000	0.000
69	A	135	PHE	0	-0.020	-0.016	33.170	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	136	GLY	0	0.021	0.011	29.988	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	137	VAL	0	-0.036	-0.015	26.210	0.004	0.004	0.000	0.000	0.000	0.000
72	A	138	ARG	1	0.872	0.944	27.548	0.055	0.055	0.000	0.000	0.000	0.000
73	A	139	ILE	0	-0.016	-0.017	21.507	0.005	0.005	0.000	0.000	0.000	0.000
74	A	140	THR	0	-0.005	-0.013	25.670	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	141	GLU	-1	-0.859	-0.909	24.521	-0.051	-0.051	0.000	0.000	0.000	0.000
76	A	142	ILE	0	-0.060	-0.040	18.325	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	143	VAL	0	0.067	0.060	15.537	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	144	SER	0	0.025	0.008	13.938	-0.047	-0.047	0.000	0.000	0.000	0.000
79	A	145	PRO	0	0.010	-0.024	11.844	0.016	0.016	0.000	0.000	0.000	0.000
80	A	146	LYS	1	0.957	0.981	8.146	0.202	0.202	0.000	0.000	0.000	0.000
81	A	147	GLU	-1	-0.811	-0.913	9.814	-0.065	-0.065	0.000	0.000	0.000	0.000
82	A	148	ARG	1	0.835	0.921	12.424	0.261	0.261	0.000	0.000	0.000	0.000
83	A	149	LEU	0	0.012	0.000	5.485	0.018	0.018	0.000	0.000	0.000	0.000
84	A	150	GLU	-1	-0.926	-0.964	9.051	0.098	0.098	0.000	0.000	0.000	0.000
85	A	151	LEU	0	0.028	0.012	10.115	0.061	0.061	0.000	0.000	0.000	0.000
86	A	152	LEU	0	-0.082	-0.045	10.845	0.020	0.020	0.000	0.000	0.000	0.000
87	A	153	ASN	0	-0.136	-0.068	6.936	0.325	0.325	0.000	0.000	0.000	0.000
88	A	154	GLU	-2	-1.872	-1.909	10.238	0.427	0.427	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:67:ACE )