FMO DATABASE

FMODB ID: NNGKQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-273691.691092
FMO2-HF: Nuclear repulsion	250846.347152
FMO2-HF: Total energy	-22845.34394
FMO2-MP2: Total energy	-22906.104057

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.
0.49	1.782	-0.012	-0.502	-0.778	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 : -0.003 / 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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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	A	3	ALA	0	0.019	0.015	3.866	-0.887	0.405	-0.012	-0.502	-0.778	0.002
4	A	4	VAL	0	-0.024	-0.008	5.661	0.399	0.399	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.017	-0.013	8.124	0.158	0.158	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.004	-0.013	10.105	-0.066	-0.066	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.763	-0.849	12.835	0.234	0.234	0.000	0.000	0.000	0.000
8	A	8	CYS	0	-0.012	-0.020	14.008	0.027	0.027	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.007	-0.024	15.737	0.033	0.033	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.907	-0.921	17.067	0.127	0.127	0.000	0.000	0.000	0.000
11	A	11	TYR	0	-0.024	-0.021	17.833	-0.031	-0.031	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.049	0.027	19.175	0.023	0.023	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.826	0.892	21.170	-0.167	-0.167	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.001	0.009	24.368	0.004	0.004	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.003	0.002	27.096	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	16	CYS	0	-0.046	0.005	18.763	0.041	0.041	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.013	-0.013	26.856	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	18	MET	0	0.014	-0.005	27.376	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.817	-0.840	26.295	0.048	0.048	0.000	0.000	0.000	0.000
20	A	20	TYR	0	0.049	0.024	25.375	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.816	0.873	23.056	-0.041	-0.041	0.000	0.000	0.000	0.000
22	A	22	PRO	0	-0.024	-0.001	21.495	0.007	0.007	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.006	0.005	16.098	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	56	CYS	0	-0.057	0.022	15.543	0.016	0.016	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.098	0.040	13.073	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.012	-0.008	8.954	-0.040	-0.040	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.764	-0.864	10.874	0.270	0.270	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.045	-0.029	14.050	-0.065	-0.065	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.951	0.987	15.983	-0.200	-0.200	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.014	-0.015	17.317	-0.011	-0.011	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.011	-0.025	16.133	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.026	0.003	20.273	-0.019	-0.019	0.000	0.000	0.000	0.000
33	A	33	ASN	0	-0.022	-0.019	21.749	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.933	0.949	17.594	-0.111	-0.111	0.000	0.000	0.000	0.000
35	A	36	ASN	0	-0.024	-0.032	20.687	0.022	0.022	0.000	0.000	0.000	0.000
36	A	37	PHE	0	0.000	-0.002	11.563	0.011	0.011	0.000	0.000	0.000	0.000
37	A	39	ASN	0	0.018	0.012	16.879	0.045	0.045	0.000	0.000	0.000	0.000
38	A	40	ALA	0	0.077	0.046	17.306	0.027	0.027	0.000	0.000	0.000	0.000
39	A	41	VAL	0	-0.049	-0.020	11.829	0.047	0.047	0.000	0.000	0.000	0.000
40	A	42	VAL	0	-0.004	0.003	14.377	0.080	0.080	0.000	0.000	0.000	0.000
41	A	43	GLU	-1	-0.928	-0.971	16.628	0.274	0.274	0.000	0.000	0.000	0.000
42	A	44	SER	0	-0.071	-0.024	13.658	0.043	0.043	0.000	0.000	0.000	0.000
43	A	45	ASN	0	-0.020	-0.016	14.108	0.019	0.019	0.000	0.000	0.000	0.000
44	A	46	GLY	0	0.001	0.008	11.268	0.074	0.074	0.000	0.000	0.000	0.000
45	A	47	THR	0	-0.075	-0.046	9.472	0.322	0.322	0.000	0.000	0.000	0.000
46	A	48	LEU	0	-0.067	-0.011	9.567	0.094	0.094	0.000	0.000	0.000	0.000
47	A	49	THR	0	0.036	0.002	5.947	0.013	0.013	0.000	0.000	0.000	0.000
48	A	50	LEU	0	-0.048	-0.024	9.186	-0.156	-0.156	0.000	0.000	0.000	0.000
49	A	51	SER	0	-0.007	0.008	9.407	-0.163	-0.163	0.000	0.000	0.000	0.000
50	A	52	HIS	1	0.847	0.898	11.156	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	53	PHE	0	0.080	0.037	13.443	0.065	0.065	0.000	0.000	0.000	0.000
52	A	54	GLY	0	0.025	0.027	16.584	-0.023	-0.023	0.000	0.000	0.000	0.000
53	A	55	LYS	1	0.931	0.949	18.538	0.007	0.007	0.000	0.000	0.000	0.000

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