FMO DATABASE

FMODB ID: VR2Y1

Calculation Name: 4U1E-G-Xray322

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: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	91
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-427988.642712
FMO2-HF: Nuclear repulsion	392885.92942
FMO2-HF: Total energy	-35102.713292
FMO2-MP2: Total energy	-35207.511854

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:7:ACE )

Summations of interaction energy for fragment #1(G:7:ACE )

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.
1.141	1.992	-0.007	-0.42	-0.423	-0.001

Interaction energy analysis for fragmet #1(G:7:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / q_NPA : -0.024

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	9	ILE	0	-0.043	-0.023	3.812	1.356	2.207	-0.007	-0.420	-0.423	-0.001
4	G	10	ILE	0	0.037	0.023	7.150	0.079	0.079	0.000	0.000	0.000	0.000
5	G	11	GLU	-1	-0.936	-0.980	9.788	-0.331	-0.331	0.000	0.000	0.000	0.000
6	G	12	ASN	0	-0.049	-0.043	13.332	0.001	0.001	0.000	0.000	0.000	0.000
7	G	13	ALA	0	0.044	0.014	15.790	-0.003	-0.003	0.000	0.000	0.000	0.000
8	G	14	ASP	-1	-0.964	-0.964	18.754	-0.093	-0.093	0.000	0.000	0.000	0.000
9	G	15	GLY	0	0.049	0.016	18.700	0.016	0.016	0.000	0.000	0.000	0.000
10	G	16	SER	0	-0.089	-0.043	16.198	-0.003	-0.003	0.000	0.000	0.000	0.000
11	G	17	ARG	1	0.970	0.991	11.428	0.303	0.303	0.000	0.000	0.000	0.000
12	G	18	SER	0	-0.028	-0.015	10.749	0.101	0.101	0.000	0.000	0.000	0.000
13	G	19	ILE	0	0.068	0.048	4.886	-0.179	-0.179	0.000	0.000	0.000	0.000
14	G	20	ILE	0	-0.013	-0.007	6.411	0.141	0.141	0.000	0.000	0.000	0.000
15	G	21	THR	0	0.004	0.009	4.894	0.174	0.174	0.000	0.000	0.000	0.000
16	G	22	TYR	0	0.011	-0.014	7.225	-0.270	-0.270	0.000	0.000	0.000	0.000
17	G	23	LYS	1	0.963	0.987	10.032	-0.399	-0.399	0.000	0.000	0.000	0.000
18	G	24	ILE	0	-0.010	-0.013	12.745	-0.061	-0.061	0.000	0.000	0.000	0.000
19	G	25	GLU	-1	-0.938	-0.959	16.122	0.283	0.283	0.000	0.000	0.000	0.000
20	G	26	ASP	-1	-0.870	-0.932	19.038	0.157	0.157	0.000	0.000	0.000	0.000
21	G	27	GLY	0	-0.034	-0.011	21.158	-0.016	-0.016	0.000	0.000	0.000	0.000
22	G	28	VAL	0	-0.009	0.005	19.791	-0.012	-0.012	0.000	0.000	0.000	0.000
23	G	29	LYS	1	0.929	0.962	13.270	-0.229	-0.229	0.000	0.000	0.000	0.000
24	G	30	TYR	0	0.037	0.018	15.143	-0.031	-0.031	0.000	0.000	0.000	0.000
25	G	31	LYS	1	0.926	0.958	11.590	-0.016	-0.016	0.000	0.000	0.000	0.000
26	G	32	ILE	0	0.005	0.002	10.609	-0.059	-0.059	0.000	0.000	0.000	0.000
27	G	33	THR	0	-0.017	-0.017	10.113	0.029	0.029	0.000	0.000	0.000	0.000
28	G	34	GLN	0	-0.004	0.009	9.207	0.070	0.070	0.000	0.000	0.000	0.000
29	G	35	LYS	1	0.959	0.979	10.964	-0.020	-0.020	0.000	0.000	0.000	0.000
30	G	36	VAL	0	0.030	0.022	12.829	0.027	0.027	0.000	0.000	0.000	0.000
31	G	37	LYS	1	0.918	0.940	15.105	0.052	0.052	0.000	0.000	0.000	0.000
32	G	38	GLU	-1	-0.933	-0.952	18.312	-0.083	-0.083	0.000	0.000	0.000	0.000
33	G	39	VAL	0	-0.019	-0.002	21.018	0.002	0.002	0.000	0.000	0.000	0.000
34	G	40	LYS	1	0.978	0.961	24.178	0.038	0.038	0.000	0.000	0.000	0.000
35	G	41	VAL	0	0.015	0.027	25.788	0.001	0.001	0.000	0.000	0.000	0.000
36	G	42	LEU	0	-0.051	-0.025	27.488	0.004	0.004	0.000	0.000	0.000	0.000
37	G	43	GLU	-1	-0.806	-0.931	29.124	-0.030	-0.030	0.000	0.000	0.000	0.000
38	G	44	LYS	1	0.925	0.970	25.207	0.092	0.092	0.000	0.000	0.000	0.000
39	G	45	VAL	0	0.009	0.024	28.139	0.001	0.001	0.000	0.000	0.000	0.000
40	G	46	HIS	0	0.053	0.021	26.931	-0.004	-0.004	0.000	0.000	0.000	0.000
41	G	47	LYS	1	1.001	0.995	22.458	0.017	0.017	0.000	0.000	0.000	0.000
42	G	48	SER	0	0.052	0.022	26.764	0.004	0.004	0.000	0.000	0.000	0.000
43	G	49	VAL	0	-0.039	-0.024	30.040	0.004	0.004	0.000	0.000	0.000	0.000
44	G	50	ALA	0	0.020	0.005	28.342	0.003	0.003	0.000	0.000	0.000	0.000
45	G	51	GLU	-1	-0.914	-0.965	27.721	-0.007	-0.007	0.000	0.000	0.000	0.000
46	G	52	ARG	1	0.942	0.968	31.109	0.024	0.024	0.000	0.000	0.000	0.000
47	G	53	LYS	1	0.842	0.937	32.696	0.029	0.029	0.000	0.000	0.000	0.000
48	G	54	ASN	0	-0.032	-0.009	30.217	0.001	0.001	0.000	0.000	0.000	0.000
49	G	55	TRP	0	-0.024	0.001	34.446	0.002	0.002	0.000	0.000	0.000	0.000
50	G	56	HIS	0	0.030	0.018	36.703	-0.002	-0.002	0.000	0.000	0.000	0.000
51	G	57	LYS	1	0.880	0.946	40.187	0.007	0.007	0.000	0.000	0.000	0.000
52	G	58	TYR	0	0.011	-0.003	42.356	0.002	0.002	0.000	0.000	0.000	0.000
53	G	59	GLY	0	0.030	0.012	46.246	-0.001	-0.001	0.000	0.000	0.000	0.000
54	G	60	SER	0	0.021	-0.003	49.891	0.001	0.001	0.000	0.000	0.000	0.000
55	G	61	GLU	-1	-0.810	-0.871	46.997	-0.006	-0.006	0.000	0.000	0.000	0.000
56	G	62	LYS	1	0.914	1.002	47.079	-0.005	-0.005	0.000	0.000	0.000	0.000
57	G	63	GLY	0	-0.001	-0.022	46.539	0.000	0.000	0.000	0.000	0.000	0.000
58	G	64	SER	0	-0.067	-0.066	46.690	0.001	0.001	0.000	0.000	0.000	0.000
59	G	65	PRO	0	0.025	0.028	44.261	0.000	0.000	0.000	0.000	0.000	0.000
60	G	66	ALA	0	0.026	0.004	40.193	-0.001	-0.001	0.000	0.000	0.000	0.000
61	G	67	GLY	0	0.017	0.005	42.166	0.000	0.000	0.000	0.000	0.000	0.000
62	G	68	PRO	0	-0.035	-0.021	43.804	0.001	0.001	0.000	0.000	0.000	0.000
63	G	69	SER	0	0.005	-0.007	46.838	0.000	0.000	0.000	0.000	0.000	0.000
64	G	70	ALA	0	0.020	-0.013	49.728	-0.001	-0.001	0.000	0.000	0.000	0.000
65	G	71	VAL	0	-0.017	0.006	51.022	0.000	0.000	0.000	0.000	0.000	0.000
66	G	72	THR	0	-0.050	-0.016	47.796	-0.001	-0.001	0.000	0.000	0.000	0.000
67	G	73	ALA	0	0.029	0.024	51.083	0.000	0.000	0.000	0.000	0.000	0.000
68	G	74	ARG	1	0.952	0.954	49.045	0.009	0.009	0.000	0.000	0.000	0.000
69	G	75	LEU	0	-0.034	-0.011	49.152	-0.001	-0.001	0.000	0.000	0.000	0.000
70	G	76	GLY	0	0.000	0.007	50.034	0.000	0.000	0.000	0.000	0.000	0.000
71	G	77	GLU	-1	-0.941	-0.972	50.982	-0.015	-0.015	0.000	0.000	0.000	0.000
72	G	78	GLU	-1	-0.975	-0.983	52.261	-0.024	-0.024	0.000	0.000	0.000	0.000
73	G	79	VAL	0	0.003	0.005	53.239	0.001	0.001	0.000	0.000	0.000	0.000
74	G	80	GLU	-1	-0.868	-0.944	53.891	-0.022	-0.022	0.000	0.000	0.000	0.000
75	G	81	LEU	0	-0.010	-0.012	51.319	0.001	0.001	0.000	0.000	0.000	0.000
76	G	82	ARG	1	0.954	0.984	53.542	0.021	0.021	0.000	0.000	0.000	0.000
77	G	83	LEU	0	-0.011	-0.008	51.115	0.001	0.001	0.000	0.000	0.000	0.000
78	G	84	SER	0	0.037	-0.002	55.237	-0.001	-0.001	0.000	0.000	0.000	0.000
79	G	85	ARG	1	0.975	0.983	57.937	0.024	0.024	0.000	0.000	0.000	0.000
80	G	86	ASN	0	-0.066	-0.034	60.164	0.001	0.001	0.000	0.000	0.000	0.000
81	G	87	TRP	0	0.028	0.034	59.300	0.001	0.001	0.000	0.000	0.000	0.000
82	G	88	LYS	1	0.964	0.973	61.943	0.016	0.016	0.000	0.000	0.000	0.000
83	G	89	GLN	0	0.046	0.013	65.230	0.000	0.000	0.000	0.000	0.000	0.000
84	G	90	ALA	0	0.018	0.021	63.484	0.000	0.000	0.000	0.000	0.000	0.000
85	G	91	GLU	-1	-0.916	-0.962	63.287	-0.018	-0.018	0.000	0.000	0.000	0.000
86	G	92	GLU	-1	-0.928	-0.987	65.939	-0.015	-0.015	0.000	0.000	0.000	0.000
87	G	93	GLU	-1	-0.978	-0.977	68.404	-0.017	-0.017	0.000	0.000	0.000	0.000
88	G	94	ARG	1	0.819	0.911	60.939	0.019	0.019	0.000	0.000	0.000	0.000
89	G	95	ILE	0	-0.055	-0.006	68.290	0.000	0.000	0.000	0.000	0.000	0.000
90	G	96	GLN	0	-0.048	-0.020	70.701	0.000	0.000	0.000	0.000	0.000	0.000
91	G	97	NME	0	0.009	0.016	72.921	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(G:7:ACE )