FMO DATABASE

FMODB ID: 9QVZ2

Calculation Name: 1H5O-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1H5O

Chain ID: A

ChEMBL ID:

UniProt ID: Q9PWF3

Base Structure: SolutionNMR

Registration Date: 2025-10-11

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	39
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-193031.232266
FMO2-HF: Nuclear repulsion	174425.028405
FMO2-HF: Total energy	-18606.203861
FMO2-MP2: Total energy	-18654.914973

3D Structure Molmil

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:TYR)

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

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.
42.903	41.364	17.694	-7.97	-8.185	-0.107

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.829 / q_NPA : 0.892

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	GLN	0	0.022	0.008	3.874	9.665	11.360	-0.010	-0.659	-1.026	0.000
4	A	4	CYS	0	-0.058	-0.045	4.078	1.196	1.504	-0.001	-0.033	-0.274	0.000
5	A	5	HIS	0	0.090	0.047	2.637	0.353	1.825	0.287	-0.385	-1.374	-0.003
6	A	6	LYS	1	0.933	0.977	4.735	29.966	30.083	-0.001	-0.012	-0.104	0.000
11	A	11	CYS	0	-0.067	-0.038	3.990	-8.350	-7.956	-0.001	-0.117	-0.276	-0.001
29	A	29	ASP	-1	-0.763	-0.878	1.716	-115.084	-120.609	17.420	-6.764	-5.131	-0.103
7	A	7	LYS	1	0.896	0.948	7.109	28.619	28.619	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.057	0.058	8.364	2.516	2.516	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.037	-0.003	7.683	2.972	2.972	0.000	0.000	0.000	0.000
10	A	10	HIS	0	-0.038	-0.027	6.009	-7.439	-7.439	0.000	0.000	0.000	0.000
12	A	12	PHE	0	0.068	0.040	7.071	0.345	0.345	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.003	-0.013	10.741	0.242	0.242	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.842	0.893	13.466	17.085	17.085	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.804	-0.868	15.947	-15.504	-15.504	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.865	0.929	15.128	17.202	17.202	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.050	0.028	16.817	-0.372	-0.372	0.000	0.000	0.000	0.000
18	A	18	CYS	0	-0.051	0.008	8.737	1.180	1.180	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.034	0.016	16.441	0.980	0.980	0.000	0.000	0.000	0.000
20	A	20	PRO	0	0.040	0.009	17.401	-0.400	-0.400	0.000	0.000	0.000	0.000
21	A	21	PRO	0	0.034	0.015	17.679	-0.804	-0.804	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.024	-0.007	18.523	-0.341	-0.341	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.007	-0.010	16.712	0.661	0.661	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.858	-0.917	13.446	-19.433	-19.433	0.000	0.000	0.000	0.000
25	A	25	PHE	0	0.044	0.013	10.419	0.898	0.898	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.071	0.027	11.770	-0.494	-0.494	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.952	0.975	9.688	18.691	18.691	0.000	0.000	0.000	0.000
28	A	28	MET	0	-0.054	-0.022	7.122	0.333	0.333	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.993	1.005	6.602	28.264	28.264	0.000	0.000	0.000	0.000
31	A	32	TRP	0	0.071	0.020	10.066	-0.242	-0.242	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.953	0.980	13.422	16.749	16.749	0.000	0.000	0.000	0.000
33	A	34	TRP	0	-0.009	-0.015	7.965	0.654	0.654	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.868	0.938	10.384	17.938	17.938	0.000	0.000	0.000	0.000
35	A	38	LYS	1	0.906	0.959	10.475	15.951	15.951	0.000	0.000	0.000	0.000
36	A	39	LYS	1	0.858	0.908	10.938	24.349	24.349	0.000	0.000	0.000	0.000
37	A	40	GLY	0	0.019	0.021	12.492	1.220	1.220	0.000	0.000	0.000	0.000
38	A	41	SER	0	-0.003	-0.005	12.936	-0.336	-0.336	0.000	0.000	0.000	0.000
39	A	42	GLY	-1	-0.793	-0.867	9.544	-26.327	-26.327	0.000	0.000	0.000	0.000

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