FMO DATABASE

FMODB ID: 49N1N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-720168.936005
FMO2-HF: Nuclear repulsion	680264.53238
FMO2-HF: Total energy	-39904.403625
FMO2-MP2: Total energy	-40022.69657

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.
-0.345	1.406	0.983	-1.138	-1.598	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 : 0.004 / q_NPA : -0.020

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	-0.045	-0.023	3.600	0.671	1.669	0.004	-0.453	-0.550	0.001
4	C	6	THR	0	0.006	-0.002	2.681	0.191	0.569	0.655	-0.387	-0.646	-0.001
5	C	7	ILE	0	-0.036	0.000	5.164	0.058	0.051	-0.001	-0.002	0.010	0.000
6	C	8	THR	0	0.026	-0.013	8.914	0.101	0.101	0.000	0.000	0.000	0.000
7	C	9	ILE	0	-0.043	-0.005	11.691	-0.002	-0.002	0.000	0.000	0.000	0.000
8	C	10	VAL	0	0.007	-0.008	14.930	0.031	0.031	0.000	0.000	0.000	0.000
9	C	11	GLY	0	-0.007	0.019	18.473	-0.008	-0.008	0.000	0.000	0.000	0.000
10	C	12	ASN	0	-0.033	-0.010	21.421	0.014	0.014	0.000	0.000	0.000	0.000
11	C	13	LEU	0	0.076	0.059	21.684	-0.008	-0.008	0.000	0.000	0.000	0.000
12	C	14	THR	0	-0.056	0.015	24.172	0.008	0.008	0.000	0.000	0.000	0.000
13	C	15	ALA	0	-0.083	-0.105	26.158	0.005	0.005	0.000	0.000	0.000	0.000
14	C	16	ASP	-1	-0.803	-0.910	26.511	-0.033	-0.033	0.000	0.000	0.000	0.000
15	C	17	PRO	0	-0.069	-0.007	23.464	-0.001	-0.001	0.000	0.000	0.000	0.000
16	C	18	GLU	-1	-0.906	-0.948	25.007	-0.004	-0.004	0.000	0.000	0.000	0.000
17	C	19	LEU	0	0.041	0.011	24.375	0.005	0.005	0.000	0.000	0.000	0.000
18	C	20	ARG	1	0.874	0.947	23.978	-0.048	-0.048	0.000	0.000	0.000	0.000
19	C	21	PHE	0	0.058	0.023	25.045	0.009	0.009	0.000	0.000	0.000	0.000
20	C	22	THR	0	0.000	0.015	25.915	-0.001	-0.001	0.000	0.000	0.000	0.000
21	C	23	PRO	0	0.005	-0.009	26.731	0.008	0.008	0.000	0.000	0.000	0.000
22	C	24	SER	0	-0.081	-0.025	25.843	0.009	0.009	0.000	0.000	0.000	0.000
23	C	25	GLY	0	0.027	0.007	22.054	-0.005	-0.005	0.000	0.000	0.000	0.000
24	C	26	ALA	0	0.024	-0.002	22.264	-0.011	-0.011	0.000	0.000	0.000	0.000
25	C	27	ALA	0	0.057	0.047	23.071	-0.006	-0.006	0.000	0.000	0.000	0.000
26	C	28	VAL	0	-0.042	-0.028	19.577	0.017	0.017	0.000	0.000	0.000	0.000
27	C	29	ALA	0	0.032	0.036	20.290	-0.013	-0.013	0.000	0.000	0.000	0.000
28	C	30	ASN	0	-0.074	-0.048	19.495	0.007	0.007	0.000	0.000	0.000	0.000
29	C	31	PHE	0	0.099	0.033	17.862	-0.003	-0.003	0.000	0.000	0.000	0.000
30	C	32	THR	0	0.000	-0.008	20.048	-0.002	-0.002	0.000	0.000	0.000	0.000
31	C	33	VAL	0	0.004	0.028	17.161	0.007	0.007	0.000	0.000	0.000	0.000
32	C	34	ALA	0	-0.013	-0.018	20.515	-0.011	-0.011	0.000	0.000	0.000	0.000
33	C	35	SER	0	-0.019	-0.044	19.222	-0.001	-0.001	0.000	0.000	0.000	0.000
34	C	36	THR	0	-0.013	-0.015	21.517	0.002	0.002	0.000	0.000	0.000	0.000
35	C	37	PRO	0	0.048	0.040	21.335	-0.009	-0.009	0.000	0.000	0.000	0.000
36	C	51	GLU	-1	-0.956	-0.976	24.324	-0.169	-0.169	0.000	0.000	0.000	0.000
37	C	52	ALA	0	-0.091	-0.054	24.871	0.004	0.004	0.000	0.000	0.000	0.000
38	C	53	LEU	0	0.018	0.020	17.230	-0.003	-0.003	0.000	0.000	0.000	0.000
39	C	54	PHE	0	-0.005	-0.013	21.378	0.006	0.006	0.000	0.000	0.000	0.000
40	C	55	LEU	0	0.009	0.004	15.012	-0.009	-0.009	0.000	0.000	0.000	0.000
41	C	56	ARG	1	0.926	0.971	18.250	0.049	0.049	0.000	0.000	0.000	0.000
42	C	57	CYS	0	-0.067	-0.028	15.525	-0.024	-0.024	0.000	0.000	0.000	0.000
43	C	58	ASN	0	-0.039	-0.023	14.858	-0.007	-0.007	0.000	0.000	0.000	0.000
44	C	59	ILE	0	0.045	0.031	14.849	0.012	0.012	0.000	0.000	0.000	0.000
45	C	60	TRP	0	0.008	-0.020	15.484	0.016	0.016	0.000	0.000	0.000	0.000
46	C	61	ARG	1	0.866	0.941	14.525	-0.302	-0.302	0.000	0.000	0.000	0.000
47	C	62	GLU	-1	-0.835	-0.928	20.220	0.117	0.117	0.000	0.000	0.000	0.000
48	C	63	ALA	0	0.019	0.022	17.819	-0.016	-0.016	0.000	0.000	0.000	0.000
49	C	64	ALA	0	-0.031	-0.013	19.774	-0.021	-0.021	0.000	0.000	0.000	0.000
50	C	65	GLU	-1	-0.873	-0.949	20.970	0.057	0.057	0.000	0.000	0.000	0.000
51	C	66	ASN	0	0.042	0.030	21.688	-0.013	-0.013	0.000	0.000	0.000	0.000
52	C	67	VAL	0	-0.040	-0.022	19.447	-0.014	-0.014	0.000	0.000	0.000	0.000
53	C	68	ALA	0	-0.023	-0.033	22.825	-0.010	-0.010	0.000	0.000	0.000	0.000
54	C	69	GLU	-1	-0.998	-0.989	25.691	0.021	0.021	0.000	0.000	0.000	0.000
55	C	70	SER	0	-0.110	-0.055	25.269	-0.005	-0.005	0.000	0.000	0.000	0.000
56	C	71	LEU	0	-0.037	-0.026	21.853	-0.012	-0.012	0.000	0.000	0.000	0.000
57	C	72	THR	0	0.065	0.041	26.544	0.005	0.005	0.000	0.000	0.000	0.000
58	C	73	ARG	1	0.939	0.998	27.453	0.046	0.046	0.000	0.000	0.000	0.000
59	C	74	GLY	0	-0.074	-0.049	27.581	0.001	0.001	0.000	0.000	0.000	0.000
60	C	75	ALA	0	0.034	0.035	25.232	-0.005	-0.005	0.000	0.000	0.000	0.000
61	C	76	ARG	1	0.977	0.980	22.477	0.161	0.161	0.000	0.000	0.000	0.000
62	C	77	VAL	0	-0.024	-0.006	19.118	0.007	0.007	0.000	0.000	0.000	0.000
63	C	78	ILE	0	-0.029	-0.026	15.336	-0.024	-0.024	0.000	0.000	0.000	0.000
64	C	79	VAL	0	0.010	0.003	12.868	0.033	0.033	0.000	0.000	0.000	0.000
65	C	80	SER	0	-0.010	0.014	9.685	-0.082	-0.082	0.000	0.000	0.000	0.000
66	C	81	GLY	0	0.112	0.041	8.072	0.133	0.133	0.000	0.000	0.000	0.000
67	C	82	ARG	1	0.927	0.980	2.565	-2.020	-1.638	0.325	-0.296	-0.412	0.001
68	C	83	LEU	0	-0.004	0.005	6.914	0.140	0.140	0.000	0.000	0.000	0.000
69	C	84	LYS	1	0.914	0.966	9.134	-0.184	-0.184	0.000	0.000	0.000	0.000
70	C	85	GLN	0	0.022	0.003	11.723	-0.017	-0.017	0.000	0.000	0.000	0.000
71	C	86	ARG	1	0.873	0.949	14.843	0.055	0.055	0.000	0.000	0.000	0.000
72	C	87	SER	0	-0.079	-0.052	17.713	0.022	0.022	0.000	0.000	0.000	0.000
73	C	88	PHE	0	-0.033	-0.030	20.721	0.011	0.011	0.000	0.000	0.000	0.000
74	C	89	GLU	-1	-0.853	-0.931	24.198	0.007	0.007	0.000	0.000	0.000	0.000
75	C	90	THR	0	-0.064	-0.026	27.835	0.001	0.001	0.000	0.000	0.000	0.000
76	C	91	ARG	1	0.975	0.990	30.305	0.009	0.009	0.000	0.000	0.000	0.000
77	C	92	GLU	-1	-0.944	-0.997	33.779	-0.015	-0.015	0.000	0.000	0.000	0.000
78	C	93	GLY	0	0.012	0.021	31.983	0.002	0.002	0.000	0.000	0.000	0.000
79	C	94	GLU	-1	-0.898	-0.932	29.195	-0.018	-0.018	0.000	0.000	0.000	0.000
80	C	95	LYS	1	0.925	0.957	25.114	-0.006	-0.006	0.000	0.000	0.000	0.000
81	C	96	ARG	1	0.924	0.973	24.404	0.035	0.035	0.000	0.000	0.000	0.000
82	C	97	THR	0	0.013	0.004	18.799	0.010	0.010	0.000	0.000	0.000	0.000
83	C	98	VAL	0	-0.032	-0.009	18.840	-0.009	-0.009	0.000	0.000	0.000	0.000
84	C	99	ILE	0	0.035	0.022	13.662	0.019	0.019	0.000	0.000	0.000	0.000
85	C	100	GLU	-1	-0.878	-0.950	14.415	-0.017	-0.017	0.000	0.000	0.000	0.000
86	C	101	VAL	0	0.014	-0.008	10.896	-0.048	-0.048	0.000	0.000	0.000	0.000
87	C	102	GLU	-1	-0.853	-0.933	9.848	0.206	0.206	0.000	0.000	0.000	0.000
88	C	103	VAL	0	-0.064	-0.051	10.024	-0.001	-0.001	0.000	0.000	0.000	0.000
89	C	104	ASP	-1	-0.962	-0.972	8.648	0.461	0.461	0.000	0.000	0.000	0.000
90	C	105	GLU	-1	-0.877	-0.935	10.770	-0.003	-0.003	0.000	0.000	0.000	0.000
91	C	106	ILE	0	-0.060	-0.045	13.427	-0.061	-0.061	0.000	0.000	0.000	0.000
92	C	107	GLY	0	0.037	0.033	16.342	0.022	0.022	0.000	0.000	0.000	0.000
93	C	108	PRO	0	0.034	0.008	19.576	-0.021	-0.021	0.000	0.000	0.000	0.000
94	C	109	SER	0	-0.020	-0.015	21.841	-0.005	-0.005	0.000	0.000	0.000	0.000
95	C	110	LEU	0	0.010	-0.004	23.111	0.005	0.005	0.000	0.000	0.000	0.000
96	C	111	ARG	1	0.888	0.956	23.628	0.171	0.171	0.000	0.000	0.000	0.000
97	C	112	TYR	0	-0.023	-0.033	26.840	-0.002	-0.002	0.000	0.000	0.000	0.000
98	C	113	ALA	0	0.036	0.034	27.960	0.007	0.007	0.000	0.000	0.000	0.000
99	C	114	THR	0	0.005	0.000	29.637	-0.002	-0.002	0.000	0.000	0.000	0.000
100	C	115	DAL	0	0.040	0.010	28.165	0.000	0.000	0.000	0.000	0.000	0.000
101	C	116	LYS	1	0.898	0.958	28.940	0.008	0.008	0.000	0.000	0.000	0.000
102	C	117	VAL	0	0.045	0.003	25.754	0.004	0.004	0.000	0.000	0.000	0.000
103	C	118	ASN	0	0.005	0.021	28.361	0.002	0.002	0.000	0.000	0.000	0.000
104	C	119	LYS	1	0.942	0.973	25.568	-0.041	-0.041	0.000	0.000	0.000	0.000
105	C	120	ALA	0	0.089	0.055	26.552	-0.001	-0.001	0.000	0.000	0.000	0.000
106	C	121	SER	0	0.002	-0.003	26.889	0.000	0.000	0.000	0.000	0.000	0.000

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