FMO DATABASE

FMODB ID: LJK69

Calculation Name: 3UEB-A-Xray372

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: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	102
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-779964.641003
FMO2-HF: Nuclear repulsion	739025.613531
FMO2-HF: Total energy	-40939.027472
FMO2-MP2: Total energy	-41060.645247

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:4:GLY)

Summations of interaction energy for fragment #1(A:4:GLY)

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.
-0.288	1.756	-0.013	-0.895	-1.136	-0.001

Interaction energy analysis for fragmet #1(A:4:GLY)

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 : -0.013

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

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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	6	SER	0	-0.006	-0.002	3.591	-1.104	0.807	-0.012	-0.879	-1.020	-0.001
4	A	7	GLY	0	0.046	0.049	4.488	0.349	0.482	-0.001	-0.016	-0.116	0.000
5	A	8	LYS	1	0.832	0.900	6.991	-0.352	-0.352	0.000	0.000	0.000	0.000
6	A	9	ARG	1	0.830	0.904	10.427	-0.047	-0.047	0.000	0.000	0.000	0.000
7	A	10	VAL	0	0.008	0.000	13.335	-0.003	-0.003	0.000	0.000	0.000	0.000
8	A	11	ILE	0	-0.025	0.000	16.977	-0.005	-0.005	0.000	0.000	0.000	0.000
9	A	12	HIS	0	-0.017	-0.009	19.812	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	13	ILE	0	0.018	-0.006	23.202	-0.007	-0.007	0.000	0.000	0.000	0.000
11	A	14	GLY	0	0.013	0.026	26.266	0.003	0.003	0.000	0.000	0.000	0.000
12	A	15	LEU	0	-0.033	-0.024	29.071	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	16	PRO	0	0.032	-0.005	32.480	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	17	GLU	-1	-0.991	-0.986	35.978	0.007	0.007	0.000	0.000	0.000	0.000
15	A	18	LEU	0	-0.013	0.021	33.022	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	19	SER	0	0.017	0.006	36.957	0.003	0.003	0.000	0.000	0.000	0.000
17	A	20	GLU	-1	-0.873	-0.977	35.840	0.029	0.029	0.000	0.000	0.000	0.000
18	A	21	GLU	-1	-0.984	-0.983	35.238	0.011	0.011	0.000	0.000	0.000	0.000
19	A	22	GLN	0	0.074	0.028	35.285	0.001	0.001	0.000	0.000	0.000	0.000
20	A	23	LEU	0	-0.015	0.005	31.290	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	24	ILE	0	-0.029	-0.006	30.708	0.002	0.002	0.000	0.000	0.000	0.000
22	A	25	GLU	-1	-0.882	-0.929	30.470	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	26	ILE	0	-0.007	-0.012	28.389	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	27	GLY	0	0.000	-0.014	26.654	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	28	GLU	-1	-0.913	-0.982	25.682	0.010	0.010	0.000	0.000	0.000	0.000
26	A	29	LEU	0	0.004	0.013	26.188	-0.006	-0.006	0.000	0.000	0.000	0.000
27	A	30	ALA	0	-0.017	-0.005	23.356	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	31	GLN	0	-0.034	-0.037	21.397	-0.014	-0.014	0.000	0.000	0.000	0.000
29	A	32	GLU	-1	-0.902	-0.959	21.185	-0.020	-0.020	0.000	0.000	0.000	0.000
30	A	33	THR	0	-0.044	-0.014	21.804	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	34	ILE	0	-0.046	-0.032	16.525	-0.017	-0.017	0.000	0.000	0.000	0.000
32	A	35	ILE	0	-0.024	-0.014	17.871	-0.024	-0.024	0.000	0.000	0.000	0.000
33	A	36	ASP	-1	-0.900	-0.944	19.232	-0.080	-0.080	0.000	0.000	0.000	0.000
34	A	37	TYR	0	-0.058	-0.061	16.095	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	38	VAL	0	-0.014	-0.014	13.824	-0.035	-0.035	0.000	0.000	0.000	0.000
36	A	39	PHE	0	-0.035	-0.032	16.139	-0.040	-0.040	0.000	0.000	0.000	0.000
37	A	40	ASP	-1	-0.932	-0.937	18.642	-0.115	-0.115	0.000	0.000	0.000	0.000
38	A	41	HIS	1	0.734	0.859	15.969	0.184	0.184	0.000	0.000	0.000	0.000
39	A	42	LEU	0	0.002	0.023	11.297	-0.064	-0.064	0.000	0.000	0.000	0.000
40	A	43	THR	0	-0.040	-0.015	15.723	0.062	0.062	0.000	0.000	0.000	0.000
41	A	44	ARG	1	1.000	0.976	16.354	0.084	0.084	0.000	0.000	0.000	0.000
42	A	45	SER	0	-0.037	-0.024	16.793	0.002	0.002	0.000	0.000	0.000	0.000
43	A	46	GLU	-1	-0.896	-0.953	12.371	-0.463	-0.463	0.000	0.000	0.000	0.000
44	A	47	VAL	0	0.001	0.009	11.747	-0.090	-0.090	0.000	0.000	0.000	0.000
45	A	48	LYS	1	0.757	0.868	10.230	-0.113	-0.113	0.000	0.000	0.000	0.000
46	A	49	ASP	-1	-0.911	-0.970	12.347	0.191	0.191	0.000	0.000	0.000	0.000
47	A	50	ILE	0	-0.002	-0.001	12.488	-0.016	-0.016	0.000	0.000	0.000	0.000
48	A	51	GLU	-1	-0.936	-0.956	14.632	0.209	0.209	0.000	0.000	0.000	0.000
49	A	52	VAL	0	-0.002	-0.013	15.893	0.010	0.010	0.000	0.000	0.000	0.000
50	A	53	THR	0	-0.007	0.009	18.409	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	54	MET	0	0.037	0.029	20.929	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	55	ARG	1	0.815	0.898	23.932	-0.084	-0.084	0.000	0.000	0.000	0.000
53	A	56	ILE	0	0.040	0.012	26.061	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	57	ASN	0	-0.081	-0.067	29.536	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	58	ARG	1	0.843	0.895	31.517	-0.023	-0.023	0.000	0.000	0.000	0.000
56	A	59	GLU	-1	-0.990	-0.986	33.827	0.037	0.037	0.000	0.000	0.000	0.000
57	A	60	GLU	-1	-0.958	-0.954	31.694	0.067	0.067	0.000	0.000	0.000	0.000
58	A	61	THR	0	-0.097	-0.060	27.789	0.006	0.006	0.000	0.000	0.000	0.000
59	A	62	LEU	0	-0.027	-0.023	26.778	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	63	ASP	-1	-0.712	-0.832	29.248	0.025	0.025	0.000	0.000	0.000	0.000
61	A	64	LEU	0	-0.022	0.012	25.344	0.001	0.001	0.000	0.000	0.000	0.000
62	A	65	GLU	-1	-0.865	-0.923	22.736	0.099	0.099	0.000	0.000	0.000	0.000
63	A	66	ILE	0	0.007	0.002	19.020	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	67	GLU	-1	-0.888	-0.934	16.027	0.244	0.244	0.000	0.000	0.000	0.000
65	A	68	VAL	0	0.003	0.003	13.430	-0.018	-0.018	0.000	0.000	0.000	0.000
66	A	69	TYR	0	-0.012	-0.028	9.027	0.186	0.186	0.000	0.000	0.000	0.000
67	A	70	LEU	0	-0.013	0.003	9.705	-0.076	-0.076	0.000	0.000	0.000	0.000
68	A	71	GLU	-1	-0.785	-0.862	7.609	0.549	0.549	0.000	0.000	0.000	0.000
69	A	72	VAL	0	-0.012	-0.001	6.349	-0.019	-0.019	0.000	0.000	0.000	0.000
70	A	73	PRO	0	-0.031	-0.026	7.827	0.020	0.020	0.000	0.000	0.000	0.000
71	A	74	ILE	0	0.033	0.008	6.032	-0.261	-0.261	0.000	0.000	0.000	0.000
72	A	75	PHE	0	-0.066	-0.027	7.073	-0.200	-0.200	0.000	0.000	0.000	0.000
73	A	76	VAL	0	-0.027	-0.011	8.696	0.128	0.128	0.000	0.000	0.000	0.000
74	A	77	LYS	1	0.885	0.939	6.843	0.311	0.311	0.000	0.000	0.000	0.000
75	A	78	VAL	0	0.061	0.028	6.573	0.306	0.306	0.000	0.000	0.000	0.000
76	A	79	ASP	-1	-0.874	-0.920	5.880	-1.201	-1.201	0.000	0.000	0.000	0.000
77	A	80	VAL	0	0.034	0.011	4.972	0.325	0.325	0.000	0.000	0.000	0.000
78	A	81	ASP	-1	-0.827	-0.912	5.767	0.295	0.295	0.000	0.000	0.000	0.000
79	A	82	LYS	1	0.844	0.937	7.882	0.492	0.492	0.000	0.000	0.000	0.000
80	A	83	LEU	0	-0.012	-0.008	9.727	0.071	0.071	0.000	0.000	0.000	0.000
81	A	84	ILE	0	0.006	0.001	8.957	0.075	0.075	0.000	0.000	0.000	0.000
82	A	85	ASP	-1	-0.845	-0.908	11.766	-0.025	-0.025	0.000	0.000	0.000	0.000
83	A	86	GLU	-1	-0.926	-0.947	13.772	-0.214	-0.214	0.000	0.000	0.000	0.000
84	A	87	ALA	0	-0.014	-0.004	15.060	0.022	0.022	0.000	0.000	0.000	0.000
85	A	88	VAL	0	-0.006	-0.006	15.742	0.023	0.023	0.000	0.000	0.000	0.000
86	A	89	GLU	-1	-0.912	-0.963	17.836	-0.021	-0.021	0.000	0.000	0.000	0.000
87	A	90	ARG	1	0.813	0.903	19.599	0.087	0.087	0.000	0.000	0.000	0.000
88	A	91	ALA	0	0.059	0.018	20.706	0.007	0.007	0.000	0.000	0.000	0.000
89	A	92	TYR	0	0.001	0.007	20.262	0.011	0.011	0.000	0.000	0.000	0.000
90	A	93	GLU	-1	-0.826	-0.874	24.033	-0.056	-0.056	0.000	0.000	0.000	0.000
91	A	94	ILE	0	-0.031	-0.030	24.890	0.002	0.002	0.000	0.000	0.000	0.000
92	A	95	VAL	0	0.048	0.021	25.827	0.003	0.003	0.000	0.000	0.000	0.000
93	A	96	GLU	-1	-0.835	-0.906	28.017	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	97	ARG	1	0.753	0.860	28.679	0.041	0.041	0.000	0.000	0.000	0.000
95	A	98	LYS	1	0.890	0.950	31.141	0.012	0.012	0.000	0.000	0.000	0.000
96	A	99	LEU	0	0.021	0.024	30.793	0.002	0.002	0.000	0.000	0.000	0.000
97	A	100	ARG	1	0.829	0.897	32.310	0.017	0.017	0.000	0.000	0.000	0.000
98	A	101	GLU	-1	-0.881	-0.921	35.546	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	102	ILE	0	0.046	0.009	35.027	0.001	0.001	0.000	0.000	0.000	0.000
100	A	103	ALA	0	-0.042	-0.024	38.079	0.001	0.001	0.000	0.000	0.000	0.000
101	A	104	ASN	0	-0.162	-0.082	40.002	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	105	GLU	-1	-1.024	-0.986	40.850	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLY)