FMO DATABASE

FMODB ID: 72J1K

Calculation Name: 1UE7-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UE7

Chain ID: D

ChEMBL ID:

UniProt ID: P9WGD5

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptH
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	95
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-621515.462555
FMO2-HF: Nuclear repulsion	585923.432043
FMO2-HF: Total energy	-35592.030511
FMO2-MP2: Total energy	-35697.525336

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(D:3:GLY)

Summations of interaction energy for fragment #1(D:3: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.
0.884	1.553	-0.008	-0.318	-0.343	0.001

Interaction energy analysis for fragmet #1(D:3:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : -0.012

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	D	5	THR	0	-0.105	-0.074	3.798	0.338	1.007	-0.008	-0.318	-0.343	0.001
4	D	6	THR	0	0.033	0.007	6.708	-0.077	-0.077	0.000	0.000	0.000	0.000
5	D	7	ILE	0	-0.012	0.003	9.362	-0.009	-0.009	0.000	0.000	0.000	0.000
6	D	8	THR	0	-0.009	-0.027	12.884	0.041	0.041	0.000	0.000	0.000	0.000
7	D	9	ILE	0	-0.029	0.006	16.266	-0.018	-0.018	0.000	0.000	0.000	0.000
8	D	10	VAL	0	-0.001	-0.003	19.539	0.005	0.005	0.000	0.000	0.000	0.000
9	D	11	GLY	0	-0.020	-0.020	22.969	-0.007	-0.007	0.000	0.000	0.000	0.000
10	D	12	ASN	0	-0.043	-0.020	25.911	0.008	0.008	0.000	0.000	0.000	0.000
11	D	13	LEU	0	0.001	0.024	25.451	-0.005	-0.005	0.000	0.000	0.000	0.000
12	D	14	THR	0	-0.013	-0.009	28.367	0.000	0.000	0.000	0.000	0.000	0.000
13	D	15	ALA	0	-0.025	-0.027	30.266	0.000	0.000	0.000	0.000	0.000	0.000
14	D	16	ASP	-1	-0.876	-0.951	30.600	0.011	0.011	0.000	0.000	0.000	0.000
15	D	17	PRO	0	-0.042	-0.012	27.501	-0.005	-0.005	0.000	0.000	0.000	0.000
16	D	18	GLU	-1	-0.851	-0.894	28.725	-0.029	-0.029	0.000	0.000	0.000	0.000
17	D	19	LEU	0	0.020	0.018	28.001	-0.002	-0.002	0.000	0.000	0.000	0.000
18	D	20	ARG	1	0.833	0.911	27.800	0.038	0.038	0.000	0.000	0.000	0.000
19	D	21	PHE	0	0.054	0.011	28.384	0.000	0.000	0.000	0.000	0.000	0.000
20	D	22	THR	0	-0.047	-0.006	24.655	-0.007	-0.007	0.000	0.000	0.000	0.000
21	D	23	PRO	0	0.044	0.009	27.620	0.004	0.004	0.000	0.000	0.000	0.000
22	D	24	SER	0	-0.063	-0.031	25.586	0.000	0.000	0.000	0.000	0.000	0.000
23	D	25	GLY	0	-0.002	-0.003	27.588	0.003	0.003	0.000	0.000	0.000	0.000
24	D	26	ALA	0	-0.009	-0.009	24.115	0.006	0.006	0.000	0.000	0.000	0.000
25	D	27	ALA	0	0.055	0.049	25.998	-0.004	-0.004	0.000	0.000	0.000	0.000
26	D	28	VAL	0	-0.032	-0.040	22.317	-0.001	-0.001	0.000	0.000	0.000	0.000
27	D	29	ALA	0	0.024	0.029	24.165	-0.001	-0.001	0.000	0.000	0.000	0.000
28	D	30	ASN	0	-0.041	-0.028	23.701	-0.007	-0.007	0.000	0.000	0.000	0.000
29	D	31	PHE	0	0.039	0.021	21.870	0.002	0.002	0.000	0.000	0.000	0.000
30	D	32	THR	0	-0.005	-0.022	24.016	-0.011	-0.011	0.000	0.000	0.000	0.000
31	D	33	VAL	0	0.009	0.031	22.282	0.003	0.003	0.000	0.000	0.000	0.000
32	D	34	ALA	0	0.031	0.009	24.545	-0.009	-0.009	0.000	0.000	0.000	0.000
33	D	35	SER	0	-0.039	-0.006	22.516	0.009	0.009	0.000	0.000	0.000	0.000
34	D	36	THR	0	0.082	0.006	25.000	-0.008	-0.008	0.000	0.000	0.000	0.000
35	D	37	PRO	0	-0.110	-0.057	26.428	0.003	0.003	0.000	0.000	0.000	0.000
36	D	38	ARG	1	1.021	1.046	24.738	-0.055	-0.055	0.000	0.000	0.000	0.000
37	D	51	GLU	-1	-0.970	-1.001	28.364	0.013	0.013	0.000	0.000	0.000	0.000
38	D	52	ALA	0	-0.052	-0.032	27.775	-0.005	-0.005	0.000	0.000	0.000	0.000
39	D	53	LEU	0	0.048	0.036	20.399	-0.003	-0.003	0.000	0.000	0.000	0.000
40	D	54	PHE	0	-0.007	-0.001	24.540	0.009	0.009	0.000	0.000	0.000	0.000
41	D	55	LEU	0	-0.009	-0.010	18.121	-0.015	-0.015	0.000	0.000	0.000	0.000
42	D	56	ARG	1	0.905	0.955	20.491	0.086	0.086	0.000	0.000	0.000	0.000
43	D	57	CYS	0	-0.062	-0.029	19.521	0.000	0.000	0.000	0.000	0.000	0.000
44	D	58	ASN	0	0.056	0.050	18.465	-0.022	-0.022	0.000	0.000	0.000	0.000
45	D	59	ILE	0	0.018	0.035	18.757	0.009	0.009	0.000	0.000	0.000	0.000
46	D	60	TRP	0	0.046	0.015	18.948	-0.010	-0.010	0.000	0.000	0.000	0.000
47	D	61	ARG	1	0.859	0.913	20.980	-0.035	-0.035	0.000	0.000	0.000	0.000
48	D	62	GLU	-1	-0.723	-0.838	23.242	0.044	0.044	0.000	0.000	0.000	0.000
49	D	63	ALA	0	0.011	0.025	21.938	0.001	0.001	0.000	0.000	0.000	0.000
50	D	64	ALA	0	-0.005	-0.011	23.521	0.001	0.001	0.000	0.000	0.000	0.000
51	D	65	GLU	-1	-0.880	-0.952	24.830	0.001	0.001	0.000	0.000	0.000	0.000
52	D	66	ASN	0	-0.005	-0.020	25.999	-0.003	-0.003	0.000	0.000	0.000	0.000
53	D	67	VAL	0	-0.064	-0.051	24.019	0.001	0.001	0.000	0.000	0.000	0.000
54	D	68	ALA	0	-0.031	-0.025	27.229	-0.002	-0.002	0.000	0.000	0.000	0.000
55	D	69	GLU	-1	-0.949	-0.970	29.941	0.019	0.019	0.000	0.000	0.000	0.000
56	D	70	SER	0	-0.121	-0.048	29.359	0.004	0.004	0.000	0.000	0.000	0.000
57	D	71	LEU	0	-0.098	-0.041	26.169	0.003	0.003	0.000	0.000	0.000	0.000
58	D	72	THR	0	0.075	0.038	30.522	-0.004	-0.004	0.000	0.000	0.000	0.000
59	D	73	ARG	1	0.984	1.000	31.363	-0.004	-0.004	0.000	0.000	0.000	0.000
60	D	74	GLY	0	-0.054	-0.031	32.131	0.002	0.002	0.000	0.000	0.000	0.000
61	D	75	ALA	0	-0.002	-0.006	30.100	0.005	0.005	0.000	0.000	0.000	0.000
62	D	76	ARG	1	0.949	0.994	27.187	-0.076	-0.076	0.000	0.000	0.000	0.000
63	D	77	VAL	0	0.016	0.019	23.965	0.004	0.004	0.000	0.000	0.000	0.000
64	D	78	ILE	0	-0.033	-0.029	20.321	0.000	0.000	0.000	0.000	0.000	0.000
65	D	79	VAL	0	0.010	-0.008	17.540	-0.003	-0.003	0.000	0.000	0.000	0.000
66	D	80	SER	0	0.013	0.007	14.399	0.035	0.035	0.000	0.000	0.000	0.000
67	D	81	GLY	0	0.093	0.049	13.011	-0.021	-0.021	0.000	0.000	0.000	0.000
68	D	82	ARG	1	0.873	0.950	8.096	0.029	0.029	0.000	0.000	0.000	0.000
69	D	83	LEU	0	0.025	0.020	10.736	-0.037	-0.037	0.000	0.000	0.000	0.000
70	D	84	LYS	1	0.867	0.934	8.668	0.417	0.417	0.000	0.000	0.000	0.000
71	D	85	GLN	0	-0.006	0.001	13.460	0.092	0.092	0.000	0.000	0.000	0.000
72	D	86	ARG	1	0.776	0.839	15.653	0.141	0.141	0.000	0.000	0.000	0.000
73	D	87	SER	0	0.027	0.010	18.952	-0.011	-0.011	0.000	0.000	0.000	0.000
74	D	97	THR	0	0.001	0.015	19.995	-0.008	-0.008	0.000	0.000	0.000	0.000
75	D	98	VAL	0	-0.015	-0.020	20.496	0.015	0.015	0.000	0.000	0.000	0.000
76	D	99	ILE	0	0.023	0.027	14.844	-0.029	-0.029	0.000	0.000	0.000	0.000
77	D	100	GLU	-1	-0.842	-0.902	16.708	-0.074	-0.074	0.000	0.000	0.000	0.000
78	D	101	VAL	0	0.027	0.004	14.886	-0.027	-0.027	0.000	0.000	0.000	0.000
79	D	102	GLU	-1	-0.875	-0.943	13.533	-0.121	-0.121	0.000	0.000	0.000	0.000
80	D	103	VAL	0	-0.022	-0.030	14.415	0.043	0.043	0.000	0.000	0.000	0.000
81	D	104	ASP	-1	-0.850	-0.924	12.642	0.169	0.169	0.000	0.000	0.000	0.000
82	D	105	GLU	-1	-0.920	-0.957	15.736	0.185	0.185	0.000	0.000	0.000	0.000
83	D	106	ILE	0	-0.036	-0.034	18.356	-0.006	-0.006	0.000	0.000	0.000	0.000
84	D	107	GLY	0	0.019	0.028	21.478	-0.004	-0.004	0.000	0.000	0.000	0.000
85	D	108	PRO	0	0.038	0.010	24.747	0.000	0.000	0.000	0.000	0.000	0.000
86	D	109	SER	0	-0.039	-0.041	26.595	0.004	0.004	0.000	0.000	0.000	0.000
87	D	110	LEU	0	0.030	0.002	27.915	-0.007	-0.007	0.000	0.000	0.000	0.000
88	D	111	ARG	1	0.869	0.957	28.235	-0.093	-0.093	0.000	0.000	0.000	0.000
89	D	112	TYR	0	0.006	-0.018	31.300	0.000	0.000	0.000	0.000	0.000	0.000
90	D	113	ALA	0	0.016	0.019	33.133	-0.006	-0.006	0.000	0.000	0.000	0.000
91	D	114	THR	0	-0.007	-0.013	34.250	0.004	0.004	0.000	0.000	0.000	0.000
92	D	115	ALA	0	0.019	-0.004	33.341	0.000	0.000	0.000	0.000	0.000	0.000
93	D	116	LYS	1	0.958	1.005	34.545	-0.039	-0.039	0.000	0.000	0.000	0.000
94	D	117	VAL	0	-0.008	-0.021	30.123	0.001	0.001	0.000	0.000	0.000	0.000
95	D	118	ASN	0	0.064	0.054	31.437	-0.004	-0.004	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(D:3:GLY)