FMO DATABASE

FMODB ID: G52J1

Calculation Name: 2OVO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OVO

Chain ID: A

ChEMBL ID:

UniProt ID: P67954

Base Structure: X-ray

Registration Date: 2023-09-23

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	53
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-273234.781096
FMO2-HF: Nuclear repulsion	250390.383392
FMO2-HF: Total energy	-22844.397704
FMO2-MP2: Total energy	-22905.354798

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:LEU)

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

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.
0.816	2.214	-0.016	-0.555	-0.827	0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.012

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	ALA	0	0.002	0.007	3.824	-0.750	0.648	-0.016	-0.555	-0.827	0.002
4	A	4	VAL	0	-0.027	-0.003	5.964	0.444	0.444	0.000	0.000	0.000	0.000
5	A	5	SER	0	0.001	-0.016	8.326	0.067	0.067	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.029	-0.030	10.222	-0.028	-0.028	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.820	-0.869	12.679	0.170	0.170	0.000	0.000	0.000	0.000
8	A	8	CYS	0	-0.057	-0.051	13.692	0.008	0.008	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.030	-0.018	15.517	0.051	0.051	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.989	-0.992	16.874	0.121	0.121	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.047	-0.009	17.671	-0.036	-0.036	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.085	0.024	18.989	0.023	0.023	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.879	0.953	21.221	-0.134	-0.134	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.026	0.007	24.281	0.004	0.004	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.005	0.005	27.152	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.029	0.027	18.779	0.036	0.036	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.029	0.016	26.820	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	18	MET	0	0.017	-0.004	27.451	0.002	0.002	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.955	-0.944	25.426	0.015	0.015	0.000	0.000	0.000	0.000
20	A	20	TYR	0	0.078	0.008	24.774	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.914	0.947	23.517	0.008	0.008	0.000	0.000	0.000	0.000
22	A	22	PRO	0	-0.029	-0.015	21.483	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.005	0.012	16.292	-0.026	-0.026	0.000	0.000	0.000	0.000
24	A	56	CYS	0	-0.026	0.011	15.360	0.021	0.021	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.094	0.033	13.022	-0.046	-0.046	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.018	-0.003	8.847	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.783	-0.887	10.817	0.167	0.167	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.043	-0.018	13.703	-0.044	-0.044	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.951	0.998	15.846	-0.111	-0.111	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.027	-0.027	17.234	-0.020	-0.020	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.029	-0.025	16.084	0.009	0.009	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.008	-0.015	20.254	-0.021	-0.021	0.000	0.000	0.000	0.000
33	A	33	ASN	0	-0.019	-0.014	21.967	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	34	LYS	1	1.013	0.991	17.369	-0.049	-0.049	0.000	0.000	0.000	0.000
35	A	36	ASN	0	-0.002	-0.012	20.637	0.029	0.029	0.000	0.000	0.000	0.000
36	A	37	PHE	0	-0.013	-0.010	11.685	0.014	0.014	0.000	0.000	0.000	0.000
37	A	39	ASN	0	0.065	0.027	16.774	0.058	0.058	0.000	0.000	0.000	0.000
38	A	40	ALA	0	0.046	0.031	17.241	0.027	0.027	0.000	0.000	0.000	0.000
39	A	41	VAL	0	-0.029	-0.015	11.740	0.044	0.044	0.000	0.000	0.000	0.000
40	A	42	VAL	0	-0.029	-0.013	14.247	0.086	0.086	0.000	0.000	0.000	0.000
41	A	43	GLU	-1	-0.920	-0.958	16.472	0.258	0.258	0.000	0.000	0.000	0.000
42	A	44	SER	0	-0.089	-0.022	13.923	0.041	0.041	0.000	0.000	0.000	0.000
43	A	45	ASN	0	0.011	-0.008	14.411	0.027	0.027	0.000	0.000	0.000	0.000
44	A	46	GLY	0	-0.027	-0.012	11.002	0.102	0.102	0.000	0.000	0.000	0.000
45	A	47	THR	0	-0.076	-0.037	9.309	0.307	0.307	0.000	0.000	0.000	0.000
46	A	48	LEU	0	-0.058	-0.005	9.383	0.130	0.130	0.000	0.000	0.000	0.000
47	A	49	THR	0	0.044	0.010	5.778	-0.085	-0.085	0.000	0.000	0.000	0.000
48	A	50	LEU	0	-0.037	-0.023	9.040	-0.096	-0.096	0.000	0.000	0.000	0.000
49	A	51	SER	0	-0.026	0.004	9.099	-0.224	-0.224	0.000	0.000	0.000	0.000
50	A	52	HIS	1	0.863	0.901	10.708	0.120	0.120	0.000	0.000	0.000	0.000
51	A	53	PHE	0	0.078	0.036	13.568	0.079	0.079	0.000	0.000	0.000	0.000
52	A	54	GLY	0	0.026	0.041	16.752	-0.022	-0.022	0.000	0.000	0.000	0.000
53	A	55	LYS	1	0.935	0.970	18.488	0.061	0.061	0.000	0.000	0.000	0.000

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