FMO DATABASE

FMODB ID: 2214R

Calculation Name: 4U1E-G-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4U1E

Chain ID: G

ChEMBL ID:

UniProt ID: P38249

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	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	89
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-425379.857909
FMO2-HF: Nuclear repulsion	390447.13738
FMO2-HF: Total energy	-34932.720529
FMO2-MP2: Total energy	-35037.033993

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(G:8:GLU)

Summations of interaction energy for fragment #1(G:8:GLU)

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.
-87.601	-84.505	0.049	-1.192	-1.954	0.004

Interaction energy analysis for fragmet #1(G:8:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.952 / q_NPA : -0.980

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	G	10	ILE	0	0.029	0.024	3.273	-2.284	0.439	0.052	-1.118	-1.658	0.004
4	G	11	GLU	-1	-0.843	-0.913	5.171	21.706	21.768	-0.001	-0.005	-0.056	0.000
5	G	12	ASN	0	-0.063	-0.046	8.780	2.063	2.063	0.000	0.000	0.000	0.000
6	G	13	ALA	0	0.052	0.011	11.047	-1.153	-1.153	0.000	0.000	0.000	0.000
7	G	14	ASP	-1	-0.744	-0.801	14.305	19.366	19.366	0.000	0.000	0.000	0.000
8	G	15	GLY	0	-0.009	-0.007	14.873	-1.285	-1.285	0.000	0.000	0.000	0.000
9	G	16	SER	0	-0.141	-0.106	12.918	0.836	0.836	0.000	0.000	0.000	0.000
10	G	17	ARG	1	0.890	0.937	9.254	-24.237	-24.237	0.000	0.000	0.000	0.000
11	G	18	SER	0	-0.010	-0.024	7.437	-3.467	-3.467	0.000	0.000	0.000	0.000
12	G	19	ILE	0	0.060	0.057	3.892	4.252	4.326	-0.001	-0.056	-0.017	0.000
13	G	20	ILE	0	-0.014	-0.013	4.632	-5.320	-5.083	-0.001	-0.013	-0.223	0.000
14	G	21	THR	0	0.024	0.017	5.355	3.118	3.118	0.000	0.000	0.000	0.000
15	G	22	TYR	0	-0.004	-0.022	7.637	-3.007	-3.007	0.000	0.000	0.000	0.000
16	G	23	LYS	1	0.827	0.917	11.054	-15.790	-15.790	0.000	0.000	0.000	0.000
17	G	24	ILE	0	-0.005	-0.009	13.954	-0.078	-0.078	0.000	0.000	0.000	0.000
18	G	25	GLU	-1	-0.801	-0.894	17.634	14.810	14.810	0.000	0.000	0.000	0.000
19	G	26	ASP	-1	-0.877	-0.933	20.608	11.811	11.811	0.000	0.000	0.000	0.000
20	G	27	GLY	0	-0.011	0.003	22.788	-0.386	-0.386	0.000	0.000	0.000	0.000
21	G	28	VAL	0	-0.026	0.000	20.768	0.207	0.207	0.000	0.000	0.000	0.000
22	G	29	LYS	1	0.936	0.964	12.804	-21.292	-21.292	0.000	0.000	0.000	0.000
23	G	30	TYR	0	0.025	0.011	15.895	-0.216	-0.216	0.000	0.000	0.000	0.000
24	G	31	LYS	1	0.903	0.951	9.724	-26.383	-26.383	0.000	0.000	0.000	0.000
25	G	32	ILE	0	0.033	0.022	10.677	-1.551	-1.551	0.000	0.000	0.000	0.000
26	G	33	THR	0	-0.034	-0.040	9.409	2.872	2.872	0.000	0.000	0.000	0.000
27	G	34	GLN	0	-0.004	0.013	9.118	-1.132	-1.132	0.000	0.000	0.000	0.000
28	G	35	LYS	1	0.881	0.934	9.496	-18.987	-18.987	0.000	0.000	0.000	0.000
29	G	36	VAL	0	0.019	0.010	11.690	-1.709	-1.709	0.000	0.000	0.000	0.000
30	G	37	LYS	1	0.893	0.932	13.156	-15.096	-15.096	0.000	0.000	0.000	0.000
31	G	38	GLU	-1	-0.805	-0.872	15.935	13.738	13.738	0.000	0.000	0.000	0.000
32	G	39	VAL	0	-0.012	-0.007	18.987	0.026	0.026	0.000	0.000	0.000	0.000
33	G	40	LYS	1	0.954	0.947	22.031	-10.916	-10.916	0.000	0.000	0.000	0.000
34	G	41	VAL	0	0.027	0.025	23.848	0.159	0.159	0.000	0.000	0.000	0.000
35	G	42	LEU	0	-0.033	-0.002	25.533	-0.478	-0.478	0.000	0.000	0.000	0.000
36	G	43	GLU	-1	-0.750	-0.872	27.407	9.013	9.013	0.000	0.000	0.000	0.000
37	G	44	LYS	1	0.795	0.887	20.708	-13.642	-13.642	0.000	0.000	0.000	0.000
38	G	45	VAL	0	0.017	0.021	26.134	-0.250	-0.250	0.000	0.000	0.000	0.000
39	G	46	HIS	0	0.054	0.022	25.212	0.563	0.563	0.000	0.000	0.000	0.000
40	G	47	LYS	1	0.890	0.929	22.692	-11.544	-11.544	0.000	0.000	0.000	0.000
41	G	48	SER	0	0.069	0.036	25.543	-0.310	-0.310	0.000	0.000	0.000	0.000
42	G	49	VAL	0	-0.024	-0.015	28.980	-0.372	-0.372	0.000	0.000	0.000	0.000
43	G	50	ALA	0	0.031	0.016	27.182	-0.249	-0.249	0.000	0.000	0.000	0.000
44	G	51	GLU	-1	-0.812	-0.897	27.694	10.334	10.334	0.000	0.000	0.000	0.000
45	G	52	ARG	1	0.929	0.958	30.407	-9.186	-9.186	0.000	0.000	0.000	0.000
46	G	53	LYS	1	0.786	0.879	31.380	-9.346	-9.346	0.000	0.000	0.000	0.000
47	G	54	ASN	0	-0.064	-0.031	30.606	-0.112	-0.112	0.000	0.000	0.000	0.000
48	G	55	TRP	0	-0.038	-0.011	33.833	-0.155	-0.155	0.000	0.000	0.000	0.000
49	G	56	HIS	0	0.026	0.016	36.829	-0.207	-0.207	0.000	0.000	0.000	0.000
50	G	57	LYS	1	0.811	0.903	39.911	-7.065	-7.065	0.000	0.000	0.000	0.000
51	G	58	TYR	0	-0.008	-0.006	41.971	-0.126	-0.126	0.000	0.000	0.000	0.000
52	G	59	GLY	0	0.029	0.009	45.911	-0.035	-0.035	0.000	0.000	0.000	0.000
53	G	60	SER	0	0.021	-0.008	49.464	0.005	0.005	0.000	0.000	0.000	0.000
54	G	61	GLU	-1	-0.733	-0.812	46.260	6.520	6.520	0.000	0.000	0.000	0.000
55	G	62	LYS	1	0.930	0.985	46.997	-6.147	-6.147	0.000	0.000	0.000	0.000
56	G	63	GLY	0	-0.002	-0.015	46.565	-0.137	-0.137	0.000	0.000	0.000	0.000
57	G	64	SER	0	-0.059	-0.044	46.568	-0.030	-0.030	0.000	0.000	0.000	0.000
58	G	65	PRO	0	0.018	0.016	43.990	0.142	0.142	0.000	0.000	0.000	0.000
59	G	66	ALA	0	0.021	0.006	39.083	-0.005	-0.005	0.000	0.000	0.000	0.000
60	G	67	GLY	0	0.027	0.016	41.152	-0.019	-0.019	0.000	0.000	0.000	0.000
61	G	68	PRO	0	0.010	0.008	42.353	-0.067	-0.067	0.000	0.000	0.000	0.000
62	G	69	SER	0	0.004	-0.020	45.481	-0.070	-0.070	0.000	0.000	0.000	0.000
63	G	70	ALA	0	0.024	-0.009	48.595	-0.004	-0.004	0.000	0.000	0.000	0.000
64	G	71	VAL	0	-0.011	0.007	49.611	-0.076	-0.076	0.000	0.000	0.000	0.000
65	G	72	THR	0	-0.056	-0.021	45.997	0.074	0.074	0.000	0.000	0.000	0.000
66	G	73	ALA	0	0.042	0.028	49.458	-0.011	-0.011	0.000	0.000	0.000	0.000
67	G	74	ARG	1	0.869	0.913	47.598	-6.266	-6.266	0.000	0.000	0.000	0.000
68	G	75	LEU	0	-0.014	0.000	47.292	0.131	0.131	0.000	0.000	0.000	0.000
69	G	76	GLY	0	0.005	0.006	48.029	-0.052	-0.052	0.000	0.000	0.000	0.000
70	G	77	GLU	-1	-0.954	-0.977	48.871	5.633	5.633	0.000	0.000	0.000	0.000
71	G	78	GLU	-1	-0.956	-0.973	49.674	6.453	6.453	0.000	0.000	0.000	0.000
72	G	79	VAL	0	-0.014	-0.009	50.510	-0.139	-0.139	0.000	0.000	0.000	0.000
73	G	80	GLU	-1	-0.796	-0.863	51.090	5.782	5.782	0.000	0.000	0.000	0.000
74	G	81	LEU	0	0.012	-0.002	47.997	-0.062	-0.062	0.000	0.000	0.000	0.000
75	G	82	ARG	1	0.940	0.981	50.441	-5.467	-5.467	0.000	0.000	0.000	0.000
76	G	83	LEU	0	-0.023	-0.014	47.874	-0.125	-0.125	0.000	0.000	0.000	0.000
77	G	84	SER	0	0.035	0.006	51.991	0.017	0.017	0.000	0.000	0.000	0.000
78	G	85	ARG	1	0.934	0.965	54.620	-5.513	-5.513	0.000	0.000	0.000	0.000
79	G	86	ASN	0	-0.018	-0.016	56.849	-0.066	-0.066	0.000	0.000	0.000	0.000
80	G	87	TRP	0	-0.007	0.008	56.672	-0.070	-0.070	0.000	0.000	0.000	0.000
81	G	88	LYS	1	0.843	0.900	58.757	-4.834	-4.834	0.000	0.000	0.000	0.000
82	G	89	GLN	0	0.038	0.013	62.022	-0.009	-0.009	0.000	0.000	0.000	0.000
83	G	90	ALA	0	0.039	0.023	60.215	-0.053	-0.053	0.000	0.000	0.000	0.000
84	G	91	GLU	-1	-0.832	-0.905	59.468	5.319	5.319	0.000	0.000	0.000	0.000
85	G	92	GLU	-1	-0.813	-0.896	62.759	4.691	4.691	0.000	0.000	0.000	0.000
86	G	93	GLU	-1	-0.995	-0.991	64.387	4.889	4.889	0.000	0.000	0.000	0.000
87	G	94	ARG	1	0.738	0.817	57.705	-5.412	-5.412	0.000	0.000	0.000	0.000
88	G	95	ILE	0	-0.032	0.008	65.130	-0.030	-0.030	0.000	0.000	0.000	0.000
89	G	96	GLN	0	-0.083	-0.037	67.648	-0.101	-0.101	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(G:8:GLU)