FMO DATABASE

FMODB ID: MV2GZ

Calculation Name: 5IOH-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5IOH

Chain ID: D

ChEMBL ID:

UniProt ID: Q69YH5

Base Structure: X-ray

Registration Date: 2023-06-26

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	30
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-84142.211231
FMO2-HF: Nuclear repulsion	73008.632526
FMO2-HF: Total energy	-11133.578705
FMO2-MP2: Total energy	-11166.630188

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(D:392:ARG)

Summations of interaction energy for fragment #1(D:392:ARG)

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.
-59.09	-54.558	0.786	-2.402	-2.915	-0.012

Interaction energy analysis for fragmet #1(D:392:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.989 / q_NPA : 0.990

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

Sort

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	D	394	THR	0	-0.067	-0.032	2.606	-20.130	-15.707	0.787	-2.393	-2.817	-0.012
4	D	395	PHE	0	0.013	-0.004	4.870	2.428	2.537	-0.001	-0.009	-0.098	0.000
5	D	396	GLY	0	0.009	0.009	8.280	-0.503	-0.503	0.000	0.000	0.000	0.000
6	D	397	GLU	-1	-0.947	-0.967	11.584	-17.163	-17.163	0.000	0.000	0.000	0.000
7	D	398	ASP	-1	-0.919	-0.953	14.768	-18.257	-18.257	0.000	0.000	0.000	0.000
8	D	399	LEU	0	-0.044	-0.022	17.138	0.627	0.627	0.000	0.000	0.000	0.000
9	D	400	SER	0	-0.013	-0.012	19.839	0.117	0.117	0.000	0.000	0.000	0.000
10	D	401	PRO	0	0.015	0.017	23.520	-0.008	-0.008	0.000	0.000	0.000	0.000
11	D	402	GLU	-1	-0.749	-0.871	24.664	-10.833	-10.833	0.000	0.000	0.000	0.000
12	D	403	VAL	0	-0.083	-0.036	27.311	-0.009	-0.009	0.000	0.000	0.000	0.000
13	D	404	PHE	0	-0.008	-0.016	29.375	0.182	0.182	0.000	0.000	0.000	0.000
14	D	405	ASP	-1	-0.808	-0.881	33.332	-8.265	-8.265	0.000	0.000	0.000	0.000
15	D	406	GLU	-1	-0.945	-0.976	36.197	-8.567	-8.567	0.000	0.000	0.000	0.000
16	D	407	SER	0	-0.088	-0.057	37.384	0.183	0.183	0.000	0.000	0.000	0.000
17	D	408	LEU	0	-0.040	-0.022	38.138	0.212	0.212	0.000	0.000	0.000	0.000
18	D	409	PRO	0	0.004	-0.001	38.216	-0.153	-0.153	0.000	0.000	0.000	0.000
19	D	410	ALA	0	0.048	0.025	33.282	-0.145	-0.145	0.000	0.000	0.000	0.000
20	D	411	ASN	0	-0.048	-0.026	33.182	-0.264	-0.264	0.000	0.000	0.000	0.000
21	D	412	THR	0	-0.061	-0.037	34.705	0.065	0.065	0.000	0.000	0.000	0.000
22	D	413	PRO	0	-0.017	0.007	31.445	0.139	0.139	0.000	0.000	0.000	0.000
23	D	414	LEU	0	0.017	0.005	33.982	0.092	0.092	0.000	0.000	0.000	0.000
24	D	415	ARG	1	0.912	0.951	28.709	10.452	10.452	0.000	0.000	0.000	0.000
25	D	416	LYS	1	0.878	0.932	28.550	10.529	10.529	0.000	0.000	0.000	0.000
26	D	417	GLY	0	0.022	0.014	25.267	0.050	0.050	0.000	0.000	0.000	0.000
27	D	418	GLY	0	-0.057	-0.027	22.274	0.174	0.174	0.000	0.000	0.000	0.000
28	D	419	THR	0	-0.016	-0.011	20.348	-0.248	-0.248	0.000	0.000	0.000	0.000
29	D	420	PRO	0	0.007	0.008	15.554	-0.103	-0.103	0.000	0.000	0.000	0.000
30	D	421	VAL	0	-0.003	0.001	13.983	0.308	0.308	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(D:392:ARG)