FMO DATABASE

FMODB ID: Y7862

Calculation Name: 1IRZ-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1IRZ

Chain ID: A

ChEMBL ID:

UniProt ID: O49397

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	64
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-350486.359927
FMO2-HF: Nuclear repulsion	325250.549099
FMO2-HF: Total energy	-25235.810829
FMO2-MP2: Total energy	-25310.998782

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:THR)

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

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.
89.188	90.756	-0.024	-0.721	-0.823	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.879 / q_NPA : 0.920

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].
3	A	3	GLN	0	0.058	0.026	3.837	-1.933	-0.365	-0.024	-0.721	-0.823
4	A	4	LYS	1	0.982	0.996	6.727	25.222	25.222	0.000	0.000	0.000
5	A	5	LYS	1	0.899	0.960	8.312	27.120	27.120	0.000	0.000	0.000
6	A	6	PRO	0	0.030	0.016	11.894	-0.526	-0.526	0.000	0.000	0.000
7	A	7	ARG	1	0.961	0.983	14.196	16.100	16.100	0.000	0.000	0.000
8	A	8	VAL	0	-0.037	-0.014	13.647	0.597	0.597	0.000	0.000	0.000
9	A	9	LEU	0	0.034	0.022	16.638	0.537	0.537	0.000	0.000	0.000
10	A	10	TRP	0	0.056	0.015	20.184	0.077	0.077	0.000	0.000	0.000
11	A	11	THR	0	-0.022	-0.011	15.548	-0.859	-0.859	0.000	0.000	0.000
12	A	12	HIS	0	0.105	0.037	11.907	0.454	0.454	0.000	0.000	0.000
13	A	13	GLU	-1	-0.934	-0.962	11.719	-25.870	-25.870	0.000	0.000	0.000
14	A	14	LEU	0	-0.007	-0.010	14.787	0.218	0.218	0.000	0.000	0.000
15	A	15	HIS	0	0.031	0.017	17.738	0.707	0.707	0.000	0.000	0.000
16	A	16	ASN	0	0.035	0.012	15.650	1.482	1.482	0.000	0.000	0.000
17	A	17	LYS	1	0.956	0.986	12.845	22.239	22.239	0.000	0.000	0.000
18	A	18	PHE	0	0.012	-0.001	19.196	0.717	0.717	0.000	0.000	0.000
19	A	19	LEU	0	0.011	0.000	22.033	0.596	0.596	0.000	0.000	0.000
20	A	20	ALA	0	0.039	0.024	21.219	0.531	0.531	0.000	0.000	0.000
21	A	21	ALA	0	-0.029	-0.016	22.987	0.467	0.467	0.000	0.000	0.000
22	A	22	VAL	0	-0.023	-0.033	24.568	0.555	0.555	0.000	0.000	0.000
23	A	23	ASP	-1	-0.951	-0.968	26.609	-10.786	-10.786	0.000	0.000	0.000
24	A	24	HIS	0	0.013	0.007	25.944	0.367	0.367	0.000	0.000	0.000
25	A	25	LEU	0	-0.075	-0.038	28.012	0.297	0.297	0.000	0.000	0.000
26	A	26	GLY	0	0.068	0.052	30.722	0.396	0.396	0.000	0.000	0.000
27	A	27	VAL	0	-0.009	-0.029	31.611	0.166	0.166	0.000	0.000	0.000
28	A	28	GLU	-1	-0.952	-0.971	32.848	-8.045	-8.045	0.000	0.000	0.000
29	A	29	ARG	1	0.908	0.950	35.175	8.238	8.238	0.000	0.000	0.000
30	A	30	ALA	0	0.005	0.023	30.317	-0.055	-0.055	0.000	0.000	0.000
31	A	31	VAL	0	-0.024	-0.002	32.236	-0.033	-0.033	0.000	0.000	0.000
32	A	32	PRO	0	0.045	0.011	29.466	-0.309	-0.309	0.000	0.000	0.000
33	A	33	LYS	1	0.874	0.933	29.043	9.865	9.865	0.000	0.000	0.000
34	A	34	LYS	1	0.957	0.963	29.452	9.793	9.793	0.000	0.000	0.000
35	A	35	ILE	0	0.058	0.044	24.831	-0.323	-0.323	0.000	0.000	0.000
36	A	36	LEU	0	-0.047	-0.016	24.521	-0.461	-0.461	0.000	0.000	0.000
37	A	37	ASP	-1	-0.879	-0.952	23.870	-11.717	-11.717	0.000	0.000	0.000
38	A	38	LEU	0	-0.009	0.002	22.696	-0.441	-0.441	0.000	0.000	0.000
39	A	39	MET	0	-0.098	-0.029	20.207	-1.032	-1.032	0.000	0.000	0.000
40	A	40	ASN	0	-0.023	-0.010	18.560	-0.336	-0.336	0.000	0.000	0.000
41	A	41	VAL	0	-0.018	0.000	16.476	-0.922	-0.922	0.000	0.000	0.000
42	A	42	ASP	-1	-0.831	-0.919	17.674	-16.562	-16.562	0.000	0.000	0.000
43	A	43	LYS	1	0.901	0.934	20.001	13.239	13.239	0.000	0.000	0.000
44	A	44	LEU	0	0.003	0.012	20.307	0.656	0.656	0.000	0.000	0.000
45	A	45	THR	0	0.064	0.023	23.533	0.186	0.186	0.000	0.000	0.000
46	A	46	ARG	1	1.012	0.994	27.058	9.413	9.413	0.000	0.000	0.000
47	A	47	GLU	-1	-0.900	-0.944	29.330	-9.332	-9.332	0.000	0.000	0.000
48	A	48	ASN	0	-0.017	-0.002	26.186	0.054	0.054	0.000	0.000	0.000
49	A	49	VAL	0	0.006	0.009	25.416	-0.011	-0.011	0.000	0.000	0.000
50	A	50	ALA	0	-0.001	-0.007	28.020	0.127	0.127	0.000	0.000	0.000
51	A	51	SER	0	0.013	-0.006	30.541	0.304	0.304	0.000	0.000	0.000
52	A	52	HIS	0	-0.036	-0.007	26.514	0.471	0.471	0.000	0.000	0.000
53	A	53	LEU	0	0.040	0.022	30.052	0.200	0.200	0.000	0.000	0.000
54	A	54	GLN	0	-0.025	-0.022	32.113	0.183	0.183	0.000	0.000	0.000
55	A	55	LYS	1	0.964	0.973	30.279	10.554	10.554	0.000	0.000	0.000
56	A	56	PHE	0	0.024	0.015	31.654	0.149	0.149	0.000	0.000	0.000
57	A	57	ARG	1	0.987	0.989	33.707	8.953	8.953	0.000	0.000	0.000
58	A	58	VAL	0	-0.056	-0.027	37.175	0.256	0.256	0.000	0.000	0.000
59	A	59	ALA	0	-0.017	-0.015	34.946	0.185	0.185	0.000	0.000	0.000
60	A	60	LEU	0	0.021	0.013	35.795	0.071	0.071	0.000	0.000	0.000
61	A	61	LYS	1	0.886	0.959	38.365	7.631	7.631	0.000	0.000	0.000
62	A	62	LYS	1	0.922	0.956	41.294	7.395	7.395	0.000	0.000	0.000
63	A	63	VAL	0	-0.015	0.005	37.969	-0.183	-0.183	0.000	0.000	0.000
64	A	64	SER	-1	-0.912	-0.943	40.038	-7.844	-7.844	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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