FMO DATABASE

FMODB ID: 89VRY

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	OptHSide
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	-273001.094141
FMO2-HF: Nuclear repulsion	250156.117867
FMO2-HF: Total energy	-22844.976274
FMO2-MP2: Total energy	-22905.875533

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.
0.53	1.954	-0.015	-0.567	-0.843	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 : -0.009 / q_NPA : -0.017

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	0.008	3.824	-0.885	0.539	-0.015	-0.567	-0.843	0.002
4	A	4	VAL	0	-0.014	0.000	6.103	0.370	0.370	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.004	-0.016	8.351	0.096	0.096	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.021	-0.021	10.234	-0.041	-0.041	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.771	-0.867	12.685	0.183	0.183	0.000	0.000	0.000	0.000
8	A	8	CYS	0	-0.046	-0.035	13.662	0.015	0.015	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.032	-0.008	15.514	0.043	0.043	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.914	-0.932	16.877	0.117	0.117	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.017	-0.009	17.713	-0.030	-0.030	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.062	0.026	18.975	0.022	0.022	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.819	0.900	21.202	-0.145	-0.145	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.011	0.012	24.264	0.005	0.005	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.002	0.004	27.144	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.038	0.017	18.768	0.036	0.036	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.009	0.008	26.805	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	18	MET	0	0.025	-0.006	27.438	0.003	0.003	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.836	-0.866	26.206	0.031	0.031	0.000	0.000	0.000	0.000
20	A	20	TYR	0	0.056	0.012	25.629	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.810	0.877	23.605	-0.023	-0.023	0.000	0.000	0.000	0.000
22	A	22	PRO	0	-0.031	-0.013	21.752	0.005	0.005	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.004	0.012	16.329	-0.023	-0.023	0.000	0.000	0.000	0.000
24	A	56	CYS	0	-0.041	0.002	15.569	0.017	0.017	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.097	0.036	13.198	-0.028	-0.028	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.012	-0.009	9.070	-0.018	-0.018	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.781	-0.880	10.979	0.240	0.240	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.052	-0.024	13.861	-0.056	-0.056	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.957	0.998	15.995	-0.172	-0.172	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.015	-0.015	17.402	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.029	-0.031	16.279	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.018	-0.006	20.431	-0.019	-0.019	0.000	0.000	0.000	0.000
33	A	33	ASN	0	-0.020	-0.013	21.975	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.945	0.959	17.375	-0.082	-0.082	0.000	0.000	0.000	0.000
35	A	36	ASN	0	-0.011	-0.031	20.619	0.025	0.025	0.000	0.000	0.000	0.000
36	A	37	PHE	0	-0.004	-0.004	11.623	0.011	0.011	0.000	0.000	0.000	0.000
37	A	39	ASN	0	0.021	0.003	16.756	0.050	0.050	0.000	0.000	0.000	0.000
38	A	40	ALA	0	0.070	0.043	17.131	0.024	0.024	0.000	0.000	0.000	0.000
39	A	41	VAL	0	-0.044	-0.020	11.595	0.044	0.044	0.000	0.000	0.000	0.000
40	A	42	VAL	0	-0.009	-0.003	14.216	0.080	0.080	0.000	0.000	0.000	0.000
41	A	43	GLU	-1	-0.926	-0.965	16.441	0.267	0.267	0.000	0.000	0.000	0.000
42	A	44	SER	0	-0.080	-0.022	13.839	0.039	0.039	0.000	0.000	0.000	0.000
43	A	45	ASN	0	-0.027	-0.020	13.934	0.020	0.020	0.000	0.000	0.000	0.000
44	A	46	GLY	0	-0.002	0.001	10.964	0.082	0.082	0.000	0.000	0.000	0.000
45	A	47	THR	0	-0.068	-0.038	9.266	0.304	0.304	0.000	0.000	0.000	0.000
46	A	48	LEU	0	-0.065	-0.010	9.427	0.173	0.173	0.000	0.000	0.000	0.000
47	A	49	THR	0	0.037	0.008	5.888	-0.035	-0.035	0.000	0.000	0.000	0.000
48	A	50	LEU	0	-0.036	-0.020	9.114	-0.124	-0.124	0.000	0.000	0.000	0.000
49	A	51	SER	0	-0.017	0.007	9.252	-0.177	-0.177	0.000	0.000	0.000	0.000
50	A	52	HIS	1	0.864	0.914	10.852	0.031	0.031	0.000	0.000	0.000	0.000
51	A	53	PHE	0	0.079	0.035	13.583	0.070	0.070	0.000	0.000	0.000	0.000
52	A	54	GLY	0	0.029	0.032	16.752	-0.021	-0.021	0.000	0.000	0.000	0.000
53	A	55	LYS	1	0.951	0.973	18.632	0.028	0.028	0.000	0.000	0.000	0.000

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