FMO DATABASE

FMODB ID: VR2Z1

Calculation Name: 4XO1-A-Xray323

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4XO1

Chain ID: A

ChEMBL ID:

UniProt ID: P0AC92

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	60
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-294998.654661
FMO2-HF: Nuclear repulsion	269574.404539
FMO2-HF: Total energy	-25424.250122
FMO2-MP2: Total energy	-25494.958655

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(A:1:MET )

Summations of interaction energy for fragment #1(A:1:MET )

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.
-20.888	-12.2	9.636	-6.438	-11.887	-0.052

Interaction energy analysis for fragmet #1(A:1:MET )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / q_NPA : -0.006

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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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	A	3	ILE	0	0.057	0.009	3.121	-2.856	-0.528	0.098	-1.320	-1.107	-0.002
4	A	4	GLU	-1	-0.894	-0.957	5.861	-0.851	-0.851	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.934	-0.970	2.325	-10.190	-7.062	3.570	-2.474	-4.224	-0.024
6	A	6	LEU	0	0.004	0.002	2.490	-2.148	-0.854	3.153	-0.991	-3.457	-0.003
7	A	7	LYS	1	0.928	0.970	4.020	0.722	0.948	0.004	-0.018	-0.212	0.000
8	A	8	LYS	1	0.974	0.990	5.709	1.655	1.655	0.000	0.000	0.000	0.000
9	A	9	GLN	0	0.008	0.011	2.377	-6.848	-5.169	2.811	-1.634	-2.855	-0.023
10	A	10	ALA	0	0.045	0.017	5.354	0.339	0.372	0.000	-0.001	-0.032	0.000
11	A	11	GLU	-1	-0.949	-0.982	8.209	-0.694	-0.694	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.031	-0.016	8.642	0.114	0.114	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.907	-0.948	7.647	-0.091	-0.091	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.046	-0.021	11.118	0.105	0.105	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.024	-0.014	13.441	0.056	0.056	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.862	-0.929	12.850	-0.486	-0.486	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.051	-0.026	15.231	0.065	0.065	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.011	-0.022	17.061	0.039	0.039	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.016	0.015	18.661	0.025	0.025	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.028	-0.011	19.362	0.016	0.016	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.841	0.915	21.092	0.128	0.128	0.000	0.000	0.000	0.000
22	A	22	ILE	0	0.016	0.010	23.112	0.017	0.017	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.011	0.009	24.166	0.012	0.012	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.898	-0.953	24.424	-0.088	-0.088	0.000	0.000	0.000	0.000
25	A	25	MET	0	-0.012	0.001	26.978	0.014	0.014	0.000	0.000	0.000	0.000
26	A	26	ASN	0	0.074	0.046	28.863	0.013	0.013	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.910	0.960	28.657	0.098	0.098	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.047	-0.034	29.613	0.007	0.007	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.038	-0.028	32.995	0.006	0.006	0.000	0.000	0.000	0.000
30	A	30	GLY	0	-0.012	0.008	34.548	0.005	0.005	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.862	0.946	34.826	0.070	0.070	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.864	-0.943	31.883	-0.114	-0.114	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.090	-0.038	27.432	0.005	0.005	0.000	0.000	0.000	0.000
34	A	34	SER	0	0.007	0.005	29.874	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.893	-0.951	28.064	-0.122	-0.122	0.000	0.000	0.000	0.000
36	A	36	MET	0	-0.016	-0.007	23.779	0.005	0.005	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.846	0.935	26.150	0.097	0.097	0.000	0.000	0.000	0.000
38	A	38	PHE	0	0.062	0.018	21.170	0.006	0.006	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.059	-0.029	24.795	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.043	0.024	23.577	0.004	0.004	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.767	0.871	23.642	0.053	0.053	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.901	-0.955	23.345	-0.084	-0.084	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.902	0.949	24.816	0.032	0.032	0.000	0.000	0.000	0.000
44	A	44	MET	0	0.027	0.005	25.792	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.017	-0.009	22.743	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.020	0.017	21.470	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.013	-0.009	18.338	0.006	0.006	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.905	-0.936	19.726	-0.009	-0.009	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.002	-0.017	19.622	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	50	TYR	0	0.030	0.024	18.805	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.860	-0.907	22.305	-0.057	-0.057	0.000	0.000	0.000	0.000
52	A	52	VAL	0	0.051	0.015	22.911	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.853	0.921	25.926	0.085	0.085	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.032	0.022	26.603	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.911	0.964	29.450	0.096	0.096	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.038	0.016	31.621	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	57	MET	0	-0.004	-0.001	33.911	0.005	0.005	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.056	-0.058	36.637	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	GLU	-1	-0.950	-0.967	39.822	-0.063	-0.063	0.000	0.000	0.000	0.000
60	A	60	HIS	-1	-0.946	-0.954	42.998	-0.051	-0.051	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:MET )