FMO DATABASE

FMODB ID: VZGL1

Calculation Name: 1HP2-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1HP2

Chain ID: A

ChEMBL ID:

UniProt ID: P46114

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	34
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-144622.580274
FMO2-HF: Nuclear repulsion	129204.172131
FMO2-HF: Total energy	-15418.408144
FMO2-MP2: Total energy	-15457.357456

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:VAL)

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

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.
56.031	60.686	12.449	-8.644	-8.458	-0.085

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.831 / q_NPA : 0.914

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	ILE	0	0.044	0.035	3.007	1.713	4.489	0.151	-1.331	-1.596	-0.006
17	A	17	CYS	0	-0.009	0.012	2.846	4.819	6.063	0.208	-0.492	-0.959	0.000
21	A	21	ILE	0	-0.030	-0.017	3.120	-2.700	-2.109	0.082	-0.132	-0.541	-0.001
33	A	36	TYR	0	-0.035	-0.028	1.768	-47.613	-49.033	11.281	-5.975	-3.885	-0.070
34	A	37	PRO	-1	-0.904	-0.931	2.424	-40.060	-38.596	0.727	-0.714	-1.477	-0.008
4	A	4	ASN	0	-0.038	-0.031	5.524	2.785	2.785	0.000	0.000	0.000	0.000
5	A	5	ALA	0	0.048	0.025	8.871	2.148	2.148	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.974	0.989	10.749	16.989	16.989	0.000	0.000	0.000	0.000
7	A	7	CYS	0	0.025	0.014	9.132	-1.892	-1.892	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.942	0.960	13.315	16.103	16.103	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.124	0.067	15.949	0.942	0.942	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.027	-0.022	14.058	-1.672	-1.672	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.038	0.015	13.835	-1.554	-1.554	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.825	-0.919	13.958	-17.934	-17.934	0.000	0.000	0.000	0.000
13	A	13	CYS	0	-0.076	-0.036	6.954	-0.624	-0.624	0.000	0.000	0.000	0.000
14	A	14	LEU	0	0.017	0.032	9.701	-2.376	-2.376	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.012	0.004	11.036	-1.236	-1.236	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.839	0.900	8.983	25.628	25.628	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.959	0.988	7.276	18.334	18.334	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.868	-0.913	9.788	-24.120	-24.120	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.026	-0.011	4.939	0.058	0.058	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.058	0.048	6.256	1.679	1.679	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.965	0.966	7.517	29.174	29.174	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.020	0.004	8.111	-2.684	-2.684	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.017	0.005	7.799	2.167	2.167	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.063	0.006	6.545	-7.343	-7.343	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.929	0.970	7.795	31.831	31.831	0.000	0.000	0.000	0.000
28	A	29	MET	0	0.061	0.038	10.774	0.519	0.519	0.000	0.000	0.000	0.000
29	A	30	ASN	0	0.008	0.007	11.445	-1.020	-1.020	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.039	0.030	13.295	-0.041	-0.041	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.952	0.974	8.286	27.034	27.034	0.000	0.000	0.000	0.000
32	A	34	LYS	1	0.838	0.883	4.928	26.977	26.977	0.000	0.000	0.000	0.000

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