FMO DATABASE

FMODB ID: 8JZ1Y

Calculation Name: 3D0W-A-Xray312

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3D0W

Chain ID: A

ChEMBL ID:

UniProt ID: O34306

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	87
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-569070.709678
FMO2-HF: Nuclear repulsion	535024.105348
FMO2-HF: Total energy	-34046.60433
FMO2-MP2: Total energy	-34147.677696

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:18:ACE )

Summations of interaction energy for fragment #1(A:18: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.
0.999	2.316	0.013	-0.561	-0.768	-0.001

Interaction energy analysis for fragmet #1(A:18:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : -0.002

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	20	THR	0	-0.029	-0.014	3.834	0.740	1.726	-0.006	-0.476	-0.504	-0.001
4	A	21	ILE	0	-0.024	-0.001	3.513	-0.030	0.216	0.018	-0.062	-0.201	0.000
5	A	22	LYS	1	0.947	0.981	5.765	0.053	0.053	0.000	0.000	0.000	0.000
6	A	23	GLU	-1	-0.886	-0.958	7.305	-0.134	-0.134	0.000	0.000	0.000	0.000
7	A	24	ASP	-1	-0.855	-0.938	8.538	0.031	0.031	0.000	0.000	0.000	0.000
8	A	25	ILE	0	0.010	0.016	9.330	0.049	0.049	0.000	0.000	0.000	0.000
9	A	26	LEU	0	-0.027	-0.011	3.921	0.067	0.152	0.001	-0.023	-0.063	0.000
10	A	27	LYS	1	0.972	0.983	8.417	0.008	0.008	0.000	0.000	0.000	0.000
11	A	28	ASP	-1	-0.824	-0.904	11.314	0.110	0.110	0.000	0.000	0.000	0.000
12	A	29	PHE	0	-0.019	-0.006	10.336	0.018	0.018	0.000	0.000	0.000	0.000
13	A	30	GLU	-1	-0.989	-1.006	9.722	0.554	0.554	0.000	0.000	0.000	0.000
14	A	31	GLU	-1	-0.985	-0.988	12.565	0.068	0.068	0.000	0.000	0.000	0.000
15	A	32	PHE	0	0.002	0.011	15.476	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	33	LYS	1	0.868	0.935	12.551	-0.488	-0.488	0.000	0.000	0.000	0.000
17	A	34	GLY	0	-0.010	-0.016	16.350	-0.020	-0.020	0.000	0.000	0.000	0.000
18	A	35	TYR	0	-0.043	-0.020	18.218	-0.024	-0.024	0.000	0.000	0.000	0.000
19	A	36	LEU	0	0.047	0.025	18.740	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	37	LYS	1	0.952	0.980	16.896	-0.262	-0.262	0.000	0.000	0.000	0.000
21	A	38	LYS	1	0.869	0.938	21.529	-0.115	-0.115	0.000	0.000	0.000	0.000
22	A	39	GLN	0	0.001	0.009	24.156	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	40	VAL	0	0.029	0.015	23.796	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	41	ASN	0	-0.004	-0.002	23.905	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	42	ARG	1	0.959	0.974	27.224	-0.078	-0.078	0.000	0.000	0.000	0.000
26	A	43	GLY	0	0.083	0.045	29.346	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	44	LYS	1	0.846	0.900	27.574	-0.113	-0.113	0.000	0.000	0.000	0.000
28	A	45	LYS	1	0.809	0.910	29.210	-0.091	-0.091	0.000	0.000	0.000	0.000
29	A	46	LEU	0	0.064	0.035	33.129	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	47	GLY	0	0.029	0.026	34.857	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	48	LEU	0	-0.045	-0.017	34.865	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	49	ASP	-1	-0.920	-0.959	36.821	0.052	0.052	0.000	0.000	0.000	0.000
33	A	50	ASP	-1	-0.959	-0.961	39.279	0.046	0.046	0.000	0.000	0.000	0.000
34	A	51	GLY	0	-0.064	-0.037	40.520	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	52	LYS	1	0.892	0.939	38.878	-0.051	-0.051	0.000	0.000	0.000	0.000
36	A	53	LEU	0	-0.007	-0.001	34.609	0.003	0.003	0.000	0.000	0.000	0.000
37	A	54	VAL	0	0.053	0.035	32.296	0.000	0.000	0.000	0.000	0.000	0.000
38	A	55	LYS	1	0.951	0.963	30.450	-0.085	-0.085	0.000	0.000	0.000	0.000
39	A	56	SER	0	0.057	0.010	25.378	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	57	ALA	0	0.062	0.032	26.879	0.001	0.001	0.000	0.000	0.000	0.000
41	A	58	ALA	0	0.014	0.017	27.822	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	59	ILE	0	-0.011	0.006	27.932	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	60	LEU	0	-0.012	-0.016	22.625	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	61	GLY	0	0.051	0.035	26.814	0.000	0.000	0.000	0.000	0.000	0.000
45	A	62	ASP	-1	-0.907	-0.959	29.417	0.073	0.073	0.000	0.000	0.000	0.000
46	A	63	TYR	0	-0.123	-0.070	23.114	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	64	LEU	0	0.070	0.036	24.418	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	65	ALA	0	-0.068	-0.025	28.360	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	66	LYS	1	0.866	0.936	30.615	-0.081	-0.081	0.000	0.000	0.000	0.000
50	A	67	HIS	0	-0.048	-0.016	30.357	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	68	GLU	-1	-0.871	-0.942	27.866	0.077	0.077	0.000	0.000	0.000	0.000
52	A	69	GLU	-1	-0.937	-0.972	28.275	0.050	0.050	0.000	0.000	0.000	0.000
53	A	70	PRO	0	-0.021	-0.015	24.033	0.003	0.003	0.000	0.000	0.000	0.000
54	A	71	GLN	0	-0.058	-0.029	22.792	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	72	ASN	0	0.011	0.009	18.091	0.006	0.006	0.000	0.000	0.000	0.000
56	A	73	GLY	0	0.027	0.004	18.158	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	74	GLU	-1	-0.889	-0.950	13.945	0.239	0.239	0.000	0.000	0.000	0.000
58	A	75	GLU	-1	-0.858	-0.939	18.021	0.111	0.111	0.000	0.000	0.000	0.000
59	A	76	MET	0	-0.015	0.002	21.556	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	77	LEU	0	-0.012	-0.003	18.363	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	78	LEU	0	-0.011	-0.021	20.463	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	79	GLN	0	0.001	0.002	22.912	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	80	GLU	-1	-0.910	-0.951	25.139	0.067	0.067	0.000	0.000	0.000	0.000
64	A	81	LEU	0	-0.037	-0.010	21.461	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	82	TRP	0	0.002	-0.013	26.029	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	83	SER	0	-0.102	-0.062	28.409	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	84	VAL	0	-0.045	-0.022	28.676	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	85	ALA	0	-0.045	0.007	28.920	0.000	0.000	0.000	0.000	0.000	0.000
69	A	86	ASP	-1	-0.867	-0.940	30.961	0.073	0.073	0.000	0.000	0.000	0.000
70	A	87	GLU	-1	-0.972	-1.017	32.661	0.069	0.069	0.000	0.000	0.000	0.000
71	A	88	ASP	-1	-0.861	-0.921	32.806	0.080	0.080	0.000	0.000	0.000	0.000
72	A	89	GLU	-1	-0.919	-0.964	28.913	0.100	0.100	0.000	0.000	0.000	0.000
73	A	90	LYS	1	0.874	0.954	28.098	-0.067	-0.067	0.000	0.000	0.000	0.000
74	A	91	GLU	-1	-0.944	-0.962	28.578	0.093	0.093	0.000	0.000	0.000	0.000
75	A	92	HIS	0	-0.035	-0.034	26.714	0.009	0.009	0.000	0.000	0.000	0.000
76	A	93	LEU	0	0.013	0.013	22.181	0.018	0.018	0.000	0.000	0.000	0.000
77	A	94	ALA	0	0.025	0.012	23.520	0.017	0.017	0.000	0.000	0.000	0.000
78	A	95	GLN	0	-0.067	-0.046	24.390	0.004	0.004	0.000	0.000	0.000	0.000
79	A	96	LEU	0	-0.042	-0.024	19.372	0.016	0.016	0.000	0.000	0.000	0.000
80	A	97	LEU	0	0.053	0.026	19.063	0.032	0.032	0.000	0.000	0.000	0.000
81	A	98	VAL	0	-0.016	-0.005	19.849	0.012	0.012	0.000	0.000	0.000	0.000
82	A	99	LYS	1	0.903	0.960	19.104	-0.211	-0.211	0.000	0.000	0.000	0.000
83	A	100	LEU	0	-0.023	0.007	14.670	0.033	0.033	0.000	0.000	0.000	0.000
84	A	101	VAL	0	0.007	-0.013	15.544	0.039	0.039	0.000	0.000	0.000	0.000
85	A	102	ASP	-1	-1.019	-1.013	17.107	0.212	0.212	0.000	0.000	0.000	0.000
86	A	103	LYS	1	0.911	0.963	10.479	-0.710	-0.710	0.000	0.000	0.000	0.000
87	A	104	GLN	-1	-0.920	-0.954	8.771	0.488	0.488	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:18:ACE )