FMO DATABASE

FMODB ID: 5291Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-720600.699965
FMO2-HF: Nuclear repulsion	680695.498786
FMO2-HF: Total energy	-39905.201179
FMO2-MP2: Total energy	-40023.406556

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.
1.261	3.724	0.919	-1.541	-1.84	0.002

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 : 0.032 / q_NPA : 0.010

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	C	5	THR	0	-0.051	-0.026	3.691	0.393	2.022	0.001	-0.864	-0.766	0.004
4	C	6	THR	0	0.016	0.011	2.509	0.264	0.644	0.678	-0.400	-0.656	-0.001
5	C	7	ILE	0	-0.027	-0.012	5.172	-0.051	-0.061	-0.001	-0.001	0.012	0.000
6	C	8	THR	0	0.008	-0.017	8.921	0.244	0.244	0.000	0.000	0.000	0.000
7	C	9	ILE	0	-0.032	-0.003	11.696	-0.066	-0.066	0.000	0.000	0.000	0.000
8	C	10	VAL	0	0.012	-0.007	14.935	0.054	0.054	0.000	0.000	0.000	0.000
9	C	11	GLY	0	-0.006	0.017	18.477	-0.032	-0.032	0.000	0.000	0.000	0.000
10	C	12	ASN	0	-0.028	-0.013	21.424	0.030	0.030	0.000	0.000	0.000	0.000
11	C	13	LEU	0	0.075	0.060	21.541	-0.015	-0.015	0.000	0.000	0.000	0.000
12	C	14	THR	0	-0.032	0.015	24.171	0.006	0.006	0.000	0.000	0.000	0.000
13	C	15	ALA	0	-0.090	-0.088	26.152	-0.003	-0.003	0.000	0.000	0.000	0.000
14	C	16	ASP	-1	-0.762	-0.885	26.507	0.067	0.067	0.000	0.000	0.000	0.000
15	C	17	PRO	0	-0.032	-0.001	23.252	-0.006	-0.006	0.000	0.000	0.000	0.000
16	C	18	GLU	-1	-0.835	-0.877	24.995	0.069	0.069	0.000	0.000	0.000	0.000
17	C	19	LEU	0	0.042	0.013	24.367	0.017	0.017	0.000	0.000	0.000	0.000
18	C	20	ARG	1	0.850	0.924	22.679	-0.134	-0.134	0.000	0.000	0.000	0.000
19	C	21	PHE	0	0.057	0.009	25.034	0.018	0.018	0.000	0.000	0.000	0.000
20	C	22	THR	0	0.010	0.030	25.918	-0.008	-0.008	0.000	0.000	0.000	0.000
21	C	23	PRO	0	-0.003	-0.012	26.734	0.011	0.011	0.000	0.000	0.000	0.000
22	C	24	SER	0	-0.082	-0.018	25.833	0.009	0.009	0.000	0.000	0.000	0.000
23	C	25	GLY	0	0.030	0.000	22.056	-0.007	-0.007	0.000	0.000	0.000	0.000
24	C	26	ALA	0	0.024	-0.004	22.284	-0.011	-0.011	0.000	0.000	0.000	0.000
25	C	27	ALA	0	0.060	0.051	22.966	-0.011	-0.011	0.000	0.000	0.000	0.000
26	C	28	VAL	0	-0.050	-0.029	19.215	0.035	0.035	0.000	0.000	0.000	0.000
27	C	29	ALA	0	0.022	0.028	20.290	-0.028	-0.028	0.000	0.000	0.000	0.000
28	C	30	ASN	0	-0.036	-0.016	19.516	0.006	0.006	0.000	0.000	0.000	0.000
29	C	31	PHE	0	0.108	0.033	18.038	-0.009	-0.009	0.000	0.000	0.000	0.000
30	C	32	THR	0	-0.036	-0.014	20.044	-0.002	-0.002	0.000	0.000	0.000	0.000
31	C	33	VAL	0	0.008	0.021	17.188	0.002	0.002	0.000	0.000	0.000	0.000
32	C	34	ALA	0	-0.010	-0.018	20.516	-0.023	-0.023	0.000	0.000	0.000	0.000
33	C	35	SER	0	-0.012	-0.023	19.233	0.010	0.010	0.000	0.000	0.000	0.000
34	C	36	THR	0	0.008	-0.006	21.522	-0.006	-0.006	0.000	0.000	0.000	0.000
35	C	37	PRO	0	0.006	0.017	22.144	-0.034	-0.034	0.000	0.000	0.000	0.000
36	C	51	GLU	-1	-0.958	-0.983	24.405	-0.146	-0.146	0.000	0.000	0.000	0.000
37	C	52	ALA	0	-0.093	-0.055	24.841	0.002	0.002	0.000	0.000	0.000	0.000
38	C	53	LEU	0	0.011	0.018	17.333	-0.010	-0.010	0.000	0.000	0.000	0.000
39	C	54	PHE	0	0.006	-0.006	21.381	0.020	0.020	0.000	0.000	0.000	0.000
40	C	55	LEU	0	0.024	0.010	14.633	-0.018	-0.018	0.000	0.000	0.000	0.000
41	C	56	ARG	1	0.833	0.907	18.251	-0.023	-0.023	0.000	0.000	0.000	0.000
42	C	57	CYS	0	-0.075	-0.031	15.631	-0.016	-0.016	0.000	0.000	0.000	0.000
43	C	58	ASN	0	-0.008	-0.008	15.099	-0.035	-0.035	0.000	0.000	0.000	0.000
44	C	59	ILE	0	0.041	0.026	14.841	0.059	0.059	0.000	0.000	0.000	0.000
45	C	60	TRP	0	-0.003	-0.022	15.478	-0.024	-0.024	0.000	0.000	0.000	0.000
46	C	61	ARG	1	0.889	0.945	14.367	-0.581	-0.581	0.000	0.000	0.000	0.000
47	C	62	GLU	-1	-0.810	-0.914	20.290	0.392	0.392	0.000	0.000	0.000	0.000
48	C	63	ALA	0	0.030	0.035	17.749	-0.033	-0.033	0.000	0.000	0.000	0.000
49	C	64	ALA	0	-0.035	-0.014	19.764	-0.035	-0.035	0.000	0.000	0.000	0.000
50	C	65	GLU	-1	-0.871	-0.947	20.960	0.200	0.200	0.000	0.000	0.000	0.000
51	C	66	ASN	0	-0.008	-0.005	22.270	-0.027	-0.027	0.000	0.000	0.000	0.000
52	C	67	VAL	0	-0.021	-0.007	19.405	-0.022	-0.022	0.000	0.000	0.000	0.000
53	C	68	ALA	0	-0.020	-0.024	22.818	-0.022	-0.022	0.000	0.000	0.000	0.000
54	C	69	GLU	-1	-1.006	-0.998	25.684	0.147	0.147	0.000	0.000	0.000	0.000
55	C	70	SER	0	-0.101	-0.060	25.394	-0.005	-0.005	0.000	0.000	0.000	0.000
56	C	71	LEU	0	-0.044	-0.028	22.071	-0.005	-0.005	0.000	0.000	0.000	0.000
57	C	72	THR	0	0.042	0.032	26.540	-0.001	-0.001	0.000	0.000	0.000	0.000
58	C	73	ARG	1	0.895	0.959	27.450	-0.023	-0.023	0.000	0.000	0.000	0.000
59	C	74	GLY	0	-0.063	-0.045	27.602	-0.001	-0.001	0.000	0.000	0.000	0.000
60	C	75	ALA	0	0.019	0.027	25.248	-0.006	-0.006	0.000	0.000	0.000	0.000
61	C	76	ARG	1	0.968	0.971	22.341	0.009	0.009	0.000	0.000	0.000	0.000
62	C	77	VAL	0	-0.013	-0.006	19.341	0.014	0.014	0.000	0.000	0.000	0.000
63	C	78	ILE	0	-0.039	-0.027	15.396	-0.042	-0.042	0.000	0.000	0.000	0.000
64	C	79	VAL	0	0.012	0.000	13.285	0.042	0.042	0.000	0.000	0.000	0.000
65	C	80	SER	0	-0.008	0.016	9.638	-0.047	-0.047	0.000	0.000	0.000	0.000
66	C	81	GLY	0	0.103	0.042	8.066	0.131	0.131	0.000	0.000	0.000	0.000
67	C	82	ARG	1	0.845	0.928	2.951	-1.569	-1.105	0.241	-0.276	-0.430	-0.001
68	C	83	LEU	0	-0.001	0.004	6.911	0.109	0.109	0.000	0.000	0.000	0.000
69	C	84	LYS	1	0.848	0.915	9.131	-0.278	-0.278	0.000	0.000	0.000	0.000
70	C	85	GLN	0	0.035	0.013	11.721	0.008	0.008	0.000	0.000	0.000	0.000
71	C	86	ARG	1	0.834	0.913	14.839	0.035	0.035	0.000	0.000	0.000	0.000
72	C	87	SER	0	-0.064	-0.044	17.710	0.009	0.009	0.000	0.000	0.000	0.000
73	C	88	PHE	0	-0.023	-0.026	20.717	0.022	0.022	0.000	0.000	0.000	0.000
74	C	89	GLU	-1	-0.859	-0.931	24.195	-0.042	-0.042	0.000	0.000	0.000	0.000
75	C	90	THR	0	-0.085	-0.044	27.831	0.007	0.007	0.000	0.000	0.000	0.000
76	C	91	ARG	1	0.922	0.959	30.301	0.019	0.019	0.000	0.000	0.000	0.000
77	C	92	GLU	-1	-0.876	-0.952	33.776	-0.028	-0.028	0.000	0.000	0.000	0.000
78	C	93	GLY	0	0.037	0.038	31.983	0.000	0.000	0.000	0.000	0.000	0.000
79	C	94	GLU	-1	-0.858	-0.914	29.008	-0.084	-0.084	0.000	0.000	0.000	0.000
80	C	95	LYS	1	0.857	0.917	25.175	0.075	0.075	0.000	0.000	0.000	0.000
81	C	96	ARG	1	0.915	0.966	24.400	0.072	0.072	0.000	0.000	0.000	0.000
82	C	97	THR	0	0.006	-0.003	18.803	0.015	0.015	0.000	0.000	0.000	0.000
83	C	98	VAL	0	-0.018	-0.003	18.958	-0.004	-0.004	0.000	0.000	0.000	0.000
84	C	99	ILE	0	0.024	0.016	13.668	0.012	0.012	0.000	0.000	0.000	0.000
85	C	100	GLU	-1	-0.852	-0.913	14.411	0.049	0.049	0.000	0.000	0.000	0.000
86	C	101	VAL	0	0.019	-0.009	10.956	-0.065	-0.065	0.000	0.000	0.000	0.000
87	C	102	GLU	-1	-0.816	-0.895	9.874	0.354	0.354	0.000	0.000	0.000	0.000
88	C	103	VAL	0	-0.069	-0.054	10.017	0.100	0.100	0.000	0.000	0.000	0.000
89	C	104	ASP	-1	-0.962	-0.972	8.659	1.762	1.762	0.000	0.000	0.000	0.000
90	C	105	GLU	-1	-0.861	-0.930	10.761	0.460	0.460	0.000	0.000	0.000	0.000
91	C	106	ILE	0	-0.071	-0.041	13.421	-0.084	-0.084	0.000	0.000	0.000	0.000
92	C	107	GLY	0	0.040	0.033	16.337	0.013	0.013	0.000	0.000	0.000	0.000
93	C	108	PRO	0	0.031	0.010	19.573	-0.031	-0.031	0.000	0.000	0.000	0.000
94	C	109	SER	0	-0.033	-0.018	21.969	-0.005	-0.005	0.000	0.000	0.000	0.000
95	C	110	LEU	0	0.008	-0.003	23.112	-0.011	-0.011	0.000	0.000	0.000	0.000
96	C	111	ARG	1	0.879	0.952	23.917	0.025	0.025	0.000	0.000	0.000	0.000
97	C	112	TYR	0	0.001	-0.024	26.843	-0.012	-0.012	0.000	0.000	0.000	0.000
98	C	113	ALA	0	0.031	0.033	27.919	-0.001	-0.001	0.000	0.000	0.000	0.000
99	C	114	THR	0	0.006	0.000	29.637	-0.001	-0.001	0.000	0.000	0.000	0.000
100	C	115	DAL	0	0.042	0.012	28.149	0.006	0.006	0.000	0.000	0.000	0.000
101	C	116	LYS	1	0.890	0.952	28.881	-0.106	-0.106	0.000	0.000	0.000	0.000
102	C	117	VAL	0	0.042	0.006	25.654	0.003	0.003	0.000	0.000	0.000	0.000
103	C	118	ASN	0	0.012	0.028	28.356	-0.010	-0.010	0.000	0.000	0.000	0.000
104	C	119	LYS	1	0.940	0.963	25.776	-0.245	-0.245	0.000	0.000	0.000	0.000
105	C	120	ALA	0	0.088	0.059	26.542	-0.015	-0.015	0.000	0.000	0.000	0.000
106	C	121	SER	0	0.008	0.000	27.263	0.014	0.014	0.000	0.000	0.000	0.000

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