FMO DATABASE

FMODB ID: YZQ82

Calculation Name: 1UE6-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UE6

Chain ID: C

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	OptAll
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	106
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-719321.341439
FMO2-HF: Nuclear repulsion	679415.445323
FMO2-HF: Total energy	-39905.896116
FMO2-MP2: Total energy	-40023.983746

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(C:3:GLY)

Summations of interaction energy for fragment #1(C: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.
2.575	4.465	1.366	-1.555	-1.7	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.037 / 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

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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	C	5	THR	0	-0.016	-0.011	3.406	0.667	2.190	0.004	-0.807	-0.720	0.002
4	C	6	THR	0	0.000	0.000	2.505	0.379	0.518	1.354	-0.661	-0.832	-0.003
5	C	7	ILE	0	-0.035	-0.012	5.300	-0.191	-0.217	-0.001	-0.001	0.029	0.000
6	C	8	THR	0	-0.007	-0.025	8.881	0.272	0.272	0.000	0.000	0.000	0.000
7	C	9	ILE	0	-0.017	0.007	11.749	-0.082	-0.082	0.000	0.000	0.000	0.000
8	C	10	VAL	0	-0.001	-0.011	15.217	0.051	0.051	0.000	0.000	0.000	0.000
9	C	11	GLY	0	0.000	0.022	18.780	-0.032	-0.032	0.000	0.000	0.000	0.000
10	C	12	ASN	0	-0.013	-0.013	21.739	0.028	0.028	0.000	0.000	0.000	0.000
11	C	13	LEU	0	0.038	0.026	21.906	-0.014	-0.014	0.000	0.000	0.000	0.000
12	C	14	THR	0	-0.016	0.007	24.290	0.003	0.003	0.000	0.000	0.000	0.000
13	C	15	ALA	0	-0.044	-0.046	26.608	-0.004	-0.004	0.000	0.000	0.000	0.000
14	C	16	ASP	-1	-0.786	-0.903	26.949	0.060	0.060	0.000	0.000	0.000	0.000
15	C	17	PRO	0	-0.047	-0.004	24.024	-0.006	-0.006	0.000	0.000	0.000	0.000
16	C	18	GLU	-1	-0.802	-0.865	24.906	0.053	0.053	0.000	0.000	0.000	0.000
17	C	19	LEU	0	0.017	0.002	24.560	0.015	0.015	0.000	0.000	0.000	0.000
18	C	20	ARG	1	0.847	0.927	22.002	-0.106	-0.106	0.000	0.000	0.000	0.000
19	C	21	PHE	0	0.081	0.036	25.230	0.018	0.018	0.000	0.000	0.000	0.000
20	C	22	THR	0	-0.049	-0.031	26.753	-0.020	-0.020	0.000	0.000	0.000	0.000
21	C	23	PRO	0	0.017	0.004	27.127	0.013	0.013	0.000	0.000	0.000	0.000
22	C	24	SER	0	-0.023	-0.002	26.322	0.009	0.009	0.000	0.000	0.000	0.000
23	C	25	GLY	0	0.003	-0.010	22.958	-0.003	-0.003	0.000	0.000	0.000	0.000
24	C	26	ALA	0	0.002	0.003	22.812	-0.009	-0.009	0.000	0.000	0.000	0.000
25	C	27	ALA	0	0.028	0.025	22.468	0.008	0.008	0.000	0.000	0.000	0.000
26	C	28	VAL	0	-0.001	0.004	19.260	0.030	0.030	0.000	0.000	0.000	0.000
27	C	29	ALA	0	0.033	0.024	20.297	-0.023	-0.023	0.000	0.000	0.000	0.000
28	C	30	ASN	0	-0.082	-0.045	19.685	0.008	0.008	0.000	0.000	0.000	0.000
29	C	31	PHE	0	0.105	0.043	18.389	-0.005	-0.005	0.000	0.000	0.000	0.000
30	C	32	THR	0	-0.017	-0.026	20.760	-0.009	-0.009	0.000	0.000	0.000	0.000
31	C	33	VAL	0	0.012	0.037	17.329	0.002	0.002	0.000	0.000	0.000	0.000
32	C	34	ALA	0	0.004	0.004	20.688	-0.024	-0.024	0.000	0.000	0.000	0.000
33	C	35	SER	0	-0.011	-0.040	19.943	0.018	0.018	0.000	0.000	0.000	0.000
34	C	36	THR	0	0.009	0.008	22.076	-0.016	-0.016	0.000	0.000	0.000	0.000
35	C	37	PRO	0	0.001	0.008	21.816	-0.031	-0.031	0.000	0.000	0.000	0.000
36	C	51	GLU	-1	-0.918	-0.970	24.416	-0.126	-0.126	0.000	0.000	0.000	0.000
37	C	52	ALA	0	-0.109	-0.056	25.500	-0.005	-0.005	0.000	0.000	0.000	0.000
38	C	53	LEU	0	0.040	0.045	17.744	-0.002	-0.002	0.000	0.000	0.000	0.000
39	C	54	PHE	0	-0.003	-0.020	21.538	0.026	0.026	0.000	0.000	0.000	0.000
40	C	55	LEU	0	0.014	0.005	14.781	-0.024	-0.024	0.000	0.000	0.000	0.000
41	C	56	ARG	1	0.813	0.887	18.481	-0.005	-0.005	0.000	0.000	0.000	0.000
42	C	57	CYS	0	-0.062	-0.013	16.012	-0.015	-0.015	0.000	0.000	0.000	0.000
43	C	58	ASN	0	-0.041	-0.014	14.997	-0.021	-0.021	0.000	0.000	0.000	0.000
44	C	59	ILE	0	0.039	0.021	15.048	0.054	0.054	0.000	0.000	0.000	0.000
45	C	60	TRP	0	0.004	-0.018	14.955	-0.023	-0.023	0.000	0.000	0.000	0.000
46	C	61	ARG	1	0.920	0.964	14.209	-0.495	-0.495	0.000	0.000	0.000	0.000
47	C	62	GLU	-1	-0.824	-0.908	20.827	0.360	0.360	0.000	0.000	0.000	0.000
48	C	63	ALA	0	0.013	0.022	17.989	-0.026	-0.026	0.000	0.000	0.000	0.000
49	C	64	ALA	0	-0.029	-0.022	19.977	-0.026	-0.026	0.000	0.000	0.000	0.000
50	C	65	GLU	-1	-0.893	-0.959	21.285	0.187	0.187	0.000	0.000	0.000	0.000
51	C	66	ASN	0	0.006	-0.017	22.642	-0.021	-0.021	0.000	0.000	0.000	0.000
52	C	67	VAL	0	-0.030	0.001	19.878	-0.019	-0.019	0.000	0.000	0.000	0.000
53	C	68	ALA	0	-0.013	-0.021	23.262	-0.020	-0.020	0.000	0.000	0.000	0.000
54	C	69	GLU	-1	-0.984	-0.972	26.181	0.143	0.143	0.000	0.000	0.000	0.000
55	C	70	SER	0	-0.094	-0.059	25.645	-0.006	-0.006	0.000	0.000	0.000	0.000
56	C	71	LEU	0	-0.055	-0.026	22.472	-0.005	-0.005	0.000	0.000	0.000	0.000
57	C	72	THR	0	0.058	0.026	26.934	-0.001	-0.001	0.000	0.000	0.000	0.000
58	C	73	ARG	1	0.876	0.938	27.990	-0.025	-0.025	0.000	0.000	0.000	0.000
59	C	74	GLY	0	-0.067	-0.037	28.135	-0.001	-0.001	0.000	0.000	0.000	0.000
60	C	75	ALA	0	0.007	0.018	26.305	-0.005	-0.005	0.000	0.000	0.000	0.000
61	C	76	ARG	1	0.951	0.971	22.801	-0.015	-0.015	0.000	0.000	0.000	0.000
62	C	77	VAL	0	-0.009	-0.003	20.160	0.013	0.013	0.000	0.000	0.000	0.000
63	C	78	ILE	0	-0.039	-0.032	15.969	-0.039	-0.039	0.000	0.000	0.000	0.000
64	C	79	VAL	0	0.030	0.015	14.110	0.033	0.033	0.000	0.000	0.000	0.000
65	C	80	SER	0	-0.003	0.009	9.986	-0.026	-0.026	0.000	0.000	0.000	0.000
66	C	81	GLY	0	0.108	0.056	8.279	0.071	0.071	0.000	0.000	0.000	0.000
67	C	82	ARG	1	0.797	0.877	3.696	-0.343	-0.089	0.009	-0.086	-0.177	0.000
68	C	83	LEU	0	0.016	0.012	7.122	0.085	0.085	0.000	0.000	0.000	0.000
69	C	84	LYS	1	0.834	0.904	8.928	-0.144	-0.144	0.000	0.000	0.000	0.000
70	C	85	GLN	0	0.039	0.017	11.751	0.027	0.027	0.000	0.000	0.000	0.000
71	C	86	ARG	1	0.836	0.926	15.028	0.051	0.051	0.000	0.000	0.000	0.000
72	C	87	SER	0	-0.024	-0.011	17.570	0.013	0.013	0.000	0.000	0.000	0.000
73	C	88	PHE	0	-0.029	-0.032	20.523	0.022	0.022	0.000	0.000	0.000	0.000
74	C	89	GLU	-1	-0.874	-0.935	24.187	-0.068	-0.068	0.000	0.000	0.000	0.000
75	C	90	THR	0	-0.065	-0.051	27.820	0.008	0.008	0.000	0.000	0.000	0.000
76	C	91	ARG	1	0.908	0.943	30.473	0.030	0.030	0.000	0.000	0.000	0.000
77	C	92	GLU	-1	-0.870	-0.935	33.837	-0.038	-0.038	0.000	0.000	0.000	0.000
78	C	93	GLY	0	0.022	0.027	32.553	-0.001	-0.001	0.000	0.000	0.000	0.000
79	C	94	GLU	-1	-0.829	-0.890	29.520	-0.101	-0.101	0.000	0.000	0.000	0.000
80	C	95	LYS	1	0.854	0.920	25.500	0.091	0.091	0.000	0.000	0.000	0.000
81	C	96	ARG	1	0.890	0.947	24.426	0.091	0.091	0.000	0.000	0.000	0.000
82	C	97	THR	0	-0.008	-0.014	18.720	0.014	0.014	0.000	0.000	0.000	0.000
83	C	98	VAL	0	-0.002	-0.006	18.851	0.006	0.006	0.000	0.000	0.000	0.000
84	C	99	ILE	0	0.008	0.007	13.740	0.001	0.001	0.000	0.000	0.000	0.000
85	C	100	GLU	-1	-0.849	-0.909	14.526	0.031	0.031	0.000	0.000	0.000	0.000
86	C	101	VAL	0	0.016	-0.010	11.212	-0.071	-0.071	0.000	0.000	0.000	0.000
87	C	102	GLU	-1	-0.769	-0.871	9.893	0.230	0.230	0.000	0.000	0.000	0.000
88	C	103	VAL	0	-0.079	-0.046	10.112	0.087	0.087	0.000	0.000	0.000	0.000
89	C	104	ASP	-1	-0.970	-0.985	9.105	1.592	1.592	0.000	0.000	0.000	0.000
90	C	105	GLU	-1	-0.861	-0.921	11.221	0.452	0.452	0.000	0.000	0.000	0.000
91	C	106	ILE	0	-0.083	-0.056	14.055	-0.075	-0.075	0.000	0.000	0.000	0.000
92	C	107	GLY	0	0.053	0.038	17.136	0.003	0.003	0.000	0.000	0.000	0.000
93	C	108	PRO	0	0.023	-0.001	20.321	-0.025	-0.025	0.000	0.000	0.000	0.000
94	C	109	SER	0	-0.031	-0.006	22.103	-0.001	-0.001	0.000	0.000	0.000	0.000
95	C	110	LEU	0	0.005	-0.010	23.421	-0.015	-0.015	0.000	0.000	0.000	0.000
96	C	111	ARG	1	0.876	0.952	24.118	-0.007	-0.007	0.000	0.000	0.000	0.000
97	C	112	TYR	0	-0.006	-0.015	27.062	-0.012	-0.012	0.000	0.000	0.000	0.000
98	C	113	ALA	0	0.033	0.025	28.092	-0.002	-0.002	0.000	0.000	0.000	0.000
99	C	114	THR	0	0.026	0.005	29.301	0.003	0.003	0.000	0.000	0.000	0.000
100	C	115	DAL	0	0.000	0.007	28.151	0.006	0.006	0.000	0.000	0.000	0.000
101	C	116	LYS	1	0.910	0.947	28.696	-0.108	-0.108	0.000	0.000	0.000	0.000
102	C	117	VAL	0	0.052	0.028	26.479	0.001	0.001	0.000	0.000	0.000	0.000
103	C	118	ASN	0	-0.001	0.003	28.449	-0.017	-0.017	0.000	0.000	0.000	0.000
104	C	119	LYS	1	0.932	0.966	25.940	-0.235	-0.235	0.000	0.000	0.000	0.000
105	C	120	ALA	0	0.095	0.062	27.029	-0.013	-0.013	0.000	0.000	0.000	0.000
106	C	121	SER	0	0.008	0.004	27.658	0.012	0.012	0.000	0.000	0.000	0.000

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