FMO DATABASE

FMODB ID: YY692

Calculation Name: 3UEB-A-Xray318

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3UEB

Chain ID: A

ChEMBL ID:

UniProt ID: B6YTZ3

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	104
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-785505.313426
FMO2-HF: Nuclear repulsion	744395.934687
FMO2-HF: Total energy	-41109.378738
FMO2-MP2: Total energy	-41231.577191

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:3:ACE )

Summations of interaction energy for fragment #1(A:3: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.
-1.49	0.324	-0.004	-0.941	-0.869	-0.003

Interaction energy analysis for fragmet #1(A:3:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.022 / q_NPA : -0.025

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	5	SER	0	-0.015	-0.009	3.835	-0.228	1.586	-0.004	-0.941	-0.869	-0.003
4	A	6	SER	0	-0.006	0.005	5.196	0.370	0.370	0.000	0.000	0.000	0.000
5	A	7	GLY	0	0.070	0.054	6.131	-0.351	-0.351	0.000	0.000	0.000	0.000
6	A	8	LYS	1	0.849	0.918	8.736	0.154	0.154	0.000	0.000	0.000	0.000
7	A	9	ARG	1	0.851	0.910	11.301	0.182	0.182	0.000	0.000	0.000	0.000
8	A	10	VAL	0	0.027	0.011	14.616	0.023	0.023	0.000	0.000	0.000	0.000
9	A	11	ILE	0	-0.041	-0.005	17.840	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	12	HIS	0	-0.018	-0.009	21.110	0.007	0.007	0.000	0.000	0.000	0.000
11	A	13	ILE	0	0.026	-0.002	24.506	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.009	0.022	27.681	0.005	0.005	0.000	0.000	0.000	0.000
13	A	15	LEU	0	-0.036	-0.027	30.984	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	16	PRO	0	0.024	-0.005	34.059	0.003	0.003	0.000	0.000	0.000	0.000
15	A	17	GLU	-1	-0.981	-0.987	37.384	-0.030	-0.030	0.000	0.000	0.000	0.000
16	A	18	LEU	0	-0.005	0.024	34.848	0.000	0.000	0.000	0.000	0.000	0.000
17	A	19	SER	0	0.014	0.014	38.644	0.002	0.002	0.000	0.000	0.000	0.000
18	A	20	GLU	-1	-0.884	-0.978	37.005	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	21	GLU	-1	-0.970	-0.977	36.487	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	22	GLN	0	0.072	0.021	36.861	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	23	LEU	0	-0.008	0.006	32.435	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	24	ILE	0	-0.021	-0.002	32.263	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	25	GLU	-1	-0.884	-0.933	32.128	-0.037	-0.037	0.000	0.000	0.000	0.000
24	A	26	ILE	0	-0.014	-0.010	30.221	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	27	GLY	0	-0.001	-0.018	28.360	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	28	GLU	-1	-0.917	-0.981	27.507	-0.035	-0.035	0.000	0.000	0.000	0.000
27	A	29	LEU	0	0.010	0.018	28.355	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	30	ALA	0	-0.020	0.003	25.452	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	31	GLN	0	-0.029	-0.035	23.262	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	32	GLU	-1	-0.903	-0.963	23.461	-0.057	-0.057	0.000	0.000	0.000	0.000
31	A	33	THR	0	-0.032	-0.013	24.822	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	34	ILE	0	-0.051	-0.035	19.236	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	35	ILE	0	-0.026	-0.014	20.768	-0.018	-0.018	0.000	0.000	0.000	0.000
34	A	36	ASP	-1	-0.893	-0.942	22.089	-0.089	-0.089	0.000	0.000	0.000	0.000
35	A	37	TYR	0	-0.057	-0.033	19.808	0.002	0.002	0.000	0.000	0.000	0.000
36	A	38	VAL	0	-0.006	0.003	17.006	-0.019	-0.019	0.000	0.000	0.000	0.000
37	A	39	PHE	0	-0.041	-0.031	19.394	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	40	ASP	-1	-0.933	-0.943	21.794	-0.103	-0.103	0.000	0.000	0.000	0.000
39	A	41	HIS	1	0.719	0.837	19.848	0.170	0.170	0.000	0.000	0.000	0.000
40	A	42	LEU	0	0.021	0.030	14.874	-0.031	-0.031	0.000	0.000	0.000	0.000
41	A	43	THR	0	-0.037	-0.003	18.836	0.034	0.034	0.000	0.000	0.000	0.000
42	A	44	ARG	1	1.010	0.975	19.246	0.061	0.061	0.000	0.000	0.000	0.000
43	A	45	SER	0	-0.048	-0.029	18.994	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	46	GLU	-1	-0.897	-0.959	15.398	-0.239	-0.239	0.000	0.000	0.000	0.000
45	A	47	VAL	0	0.009	0.015	14.340	-0.041	-0.041	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.830	0.924	10.450	-0.067	-0.067	0.000	0.000	0.000	0.000
47	A	49	ASP	-1	-0.889	-0.959	13.255	0.040	0.040	0.000	0.000	0.000	0.000
48	A	50	ILE	0	0.010	0.000	13.831	-0.040	-0.040	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.950	-0.961	15.887	0.052	0.052	0.000	0.000	0.000	0.000
50	A	52	VAL	0	0.003	-0.008	17.048	-0.016	-0.016	0.000	0.000	0.000	0.000
51	A	53	THR	0	-0.008	0.004	19.735	0.011	0.011	0.000	0.000	0.000	0.000
52	A	54	MET	0	0.039	0.031	21.774	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	55	ARG	1	0.867	0.942	24.943	0.007	0.007	0.000	0.000	0.000	0.000
54	A	56	ILE	0	0.049	0.016	26.626	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	57	ASN	0	-0.088	-0.066	30.192	0.003	0.003	0.000	0.000	0.000	0.000
56	A	58	ARG	1	0.845	0.908	31.865	0.020	0.020	0.000	0.000	0.000	0.000
57	A	59	GLU	-1	-0.981	-0.981	34.372	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	60	GLU	-1	-0.963	-0.962	31.547	0.012	0.012	0.000	0.000	0.000	0.000
59	A	61	THR	0	-0.093	-0.054	27.889	0.000	0.000	0.000	0.000	0.000	0.000
60	A	62	LEU	0	-0.022	-0.023	27.560	0.000	0.000	0.000	0.000	0.000	0.000
61	A	63	ASP	-1	-0.744	-0.858	29.942	-0.024	-0.024	0.000	0.000	0.000	0.000
62	A	64	LEU	0	-0.020	0.009	26.618	0.003	0.003	0.000	0.000	0.000	0.000
63	A	65	GLU	-1	-0.923	-0.964	23.313	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	66	ILE	0	0.012	0.005	20.483	0.003	0.003	0.000	0.000	0.000	0.000
65	A	67	GLU	-1	-0.915	-0.955	16.570	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	68	VAL	0	0.003	0.001	15.222	0.004	0.004	0.000	0.000	0.000	0.000
67	A	69	TYR	0	-0.059	-0.048	9.206	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	70	LEU	0	-0.007	0.004	11.417	0.015	0.015	0.000	0.000	0.000	0.000
69	A	71	GLU	-1	-0.853	-0.910	8.450	0.039	0.039	0.000	0.000	0.000	0.000
70	A	72	VAL	0	-0.003	0.003	9.258	0.047	0.047	0.000	0.000	0.000	0.000
71	A	73	PRO	0	-0.053	-0.039	9.391	0.023	0.023	0.000	0.000	0.000	0.000
72	A	74	ILE	0	0.038	0.006	6.998	-0.092	-0.092	0.000	0.000	0.000	0.000
73	A	75	PHE	0	-0.072	-0.027	8.392	-0.098	-0.098	0.000	0.000	0.000	0.000
74	A	76	VAL	0	-0.021	-0.005	10.661	0.018	0.018	0.000	0.000	0.000	0.000
75	A	77	LYS	1	0.898	0.945	10.040	0.264	0.264	0.000	0.000	0.000	0.000
76	A	78	VAL	0	0.060	0.025	10.510	0.095	0.095	0.000	0.000	0.000	0.000
77	A	79	ASP	-1	-0.943	-0.959	9.897	-0.962	-0.962	0.000	0.000	0.000	0.000
78	A	80	VAL	0	0.031	0.013	8.502	0.146	0.146	0.000	0.000	0.000	0.000
79	A	81	ASP	-1	-0.838	-0.918	8.529	-0.795	-0.795	0.000	0.000	0.000	0.000
80	A	82	LYS	1	0.919	0.992	11.217	0.514	0.514	0.000	0.000	0.000	0.000
81	A	83	LEU	0	-0.039	-0.020	13.712	0.073	0.073	0.000	0.000	0.000	0.000
82	A	84	ILE	0	0.002	-0.001	11.636	0.063	0.063	0.000	0.000	0.000	0.000
83	A	85	ASP	-1	-0.857	-0.923	14.947	-0.282	-0.282	0.000	0.000	0.000	0.000
84	A	86	GLU	-1	-0.921	-0.973	17.017	-0.231	-0.231	0.000	0.000	0.000	0.000
85	A	87	ALA	0	-0.025	-0.007	18.473	0.029	0.029	0.000	0.000	0.000	0.000
86	A	88	VAL	0	0.000	-0.003	17.992	0.025	0.025	0.000	0.000	0.000	0.000
87	A	89	GLU	-1	-0.937	-0.970	20.748	-0.122	-0.122	0.000	0.000	0.000	0.000
88	A	90	ARG	1	0.889	0.960	22.967	0.139	0.139	0.000	0.000	0.000	0.000
89	A	91	ALA	0	0.070	0.018	23.579	0.013	0.013	0.000	0.000	0.000	0.000
90	A	92	TYR	0	0.014	0.009	22.497	0.009	0.009	0.000	0.000	0.000	0.000
91	A	93	GLU	-1	-0.903	-0.932	26.932	-0.087	-0.087	0.000	0.000	0.000	0.000
92	A	94	ILE	0	-0.038	-0.030	27.596	0.007	0.007	0.000	0.000	0.000	0.000
93	A	95	VAL	0	0.043	0.017	28.154	0.007	0.007	0.000	0.000	0.000	0.000
94	A	96	GLU	-1	-0.896	-0.954	30.806	-0.050	-0.050	0.000	0.000	0.000	0.000
95	A	97	ARG	1	0.755	0.862	32.545	0.080	0.080	0.000	0.000	0.000	0.000
96	A	98	LYS	1	0.932	0.986	33.763	0.047	0.047	0.000	0.000	0.000	0.000
97	A	99	LEU	0	0.021	0.020	32.795	0.005	0.005	0.000	0.000	0.000	0.000
98	A	100	ARG	1	0.901	0.948	35.138	0.058	0.058	0.000	0.000	0.000	0.000
99	A	101	GLU	-1	-0.926	-0.953	38.541	-0.039	-0.039	0.000	0.000	0.000	0.000
100	A	102	ILE	0	0.039	0.006	37.301	0.003	0.003	0.000	0.000	0.000	0.000
101	A	103	ALA	0	-0.037	-0.022	40.597	0.003	0.003	0.000	0.000	0.000	0.000
102	A	104	ASN	0	-0.153	-0.082	42.470	0.000	0.000	0.000	0.000	0.000	0.000
103	A	105	GLU	-1	-0.985	-0.971	43.655	-0.028	-0.028	0.000	0.000	0.000	0.000
104	A	106	NME	0	-0.047	-0.016	45.096	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ACE )