FMO DATABASE

FMODB ID: Z95MN

Calculation Name: 1IIO-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1IIO

Chain ID: A

ChEMBL ID:

UniProt ID: Q04926

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	84
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-488896.175296
FMO2-HF: Nuclear repulsion	457804.998075
FMO2-HF: Total energy	-31091.17722
FMO2-MP2: Total energy	-31179.750819

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:-3:GLY)

Summations of interaction energy for fragment #1(A:-3:GLY)

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.
-136.21	-133.976	8.211	-5.758	-4.686	-0.076

Interaction energy analysis for fragmet #1(A:-3:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.813 / q_NPA : 0.894

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	-1	HIS	0	0.083	0.023	2.037	-44.467	-42.233	8.211	-5.758	-4.686	-0.076
4	A	1	MET	0	-0.016	0.001	5.578	3.478	3.478	0.000	0.000	0.000	0.000
5	A	2	LYS	1	0.832	0.917	6.777	38.718	38.718	0.000	0.000	0.000	0.000
6	A	3	MET	0	0.055	0.027	10.575	0.651	0.651	0.000	0.000	0.000	0.000
7	A	4	GLY	0	0.009	0.018	13.723	1.217	1.217	0.000	0.000	0.000	0.000
8	A	5	VAL	0	0.036	0.011	15.487	-0.274	-0.274	0.000	0.000	0.000	0.000
9	A	6	LYS	1	0.889	0.963	9.820	26.573	26.573	0.000	0.000	0.000	0.000
10	A	7	GLU	-1	-0.964	-0.989	14.214	-19.693	-19.693	0.000	0.000	0.000	0.000
11	A	8	ASP	-1	-0.870	-0.932	16.878	-15.050	-15.050	0.000	0.000	0.000	0.000
12	A	9	ILE	0	0.007	0.001	17.622	0.599	0.599	0.000	0.000	0.000	0.000
13	A	10	ARG	1	0.894	0.947	14.860	19.341	19.341	0.000	0.000	0.000	0.000
14	A	11	GLY	0	0.014	0.014	18.279	0.525	0.525	0.000	0.000	0.000	0.000
15	A	12	GLN	0	-0.035	-0.029	21.582	0.363	0.363	0.000	0.000	0.000	0.000
16	A	13	ILE	0	0.004	-0.001	18.134	0.490	0.490	0.000	0.000	0.000	0.000
17	A	14	ILE	0	-0.015	-0.015	20.379	0.478	0.478	0.000	0.000	0.000	0.000
18	A	15	GLY	0	-0.031	-0.015	23.021	0.486	0.486	0.000	0.000	0.000	0.000
19	A	16	ALA	0	-0.046	-0.036	24.981	0.497	0.497	0.000	0.000	0.000	0.000
20	A	17	LEU	0	0.031	0.006	21.486	0.214	0.214	0.000	0.000	0.000	0.000
21	A	18	ALA	0	-0.068	-0.022	26.134	0.237	0.237	0.000	0.000	0.000	0.000
22	A	19	GLY	0	-0.005	-0.011	28.998	0.213	0.213	0.000	0.000	0.000	0.000
23	A	20	ALA	0	-0.009	0.002	29.075	0.260	0.260	0.000	0.000	0.000	0.000
24	A	21	ASP	-1	-0.892	-0.953	31.087	-9.333	-9.333	0.000	0.000	0.000	0.000
25	A	22	PHE	0	-0.088	-0.016	26.257	0.196	0.196	0.000	0.000	0.000	0.000
26	A	23	PRO	0	-0.040	-0.017	26.377	-0.170	-0.170	0.000	0.000	0.000	0.000
27	A	24	ILE	0	-0.021	-0.022	22.948	-0.560	-0.560	0.000	0.000	0.000	0.000
28	A	25	ASN	0	0.081	0.054	26.036	-0.346	-0.346	0.000	0.000	0.000	0.000
29	A	26	SER	0	0.040	0.023	25.122	0.206	0.206	0.000	0.000	0.000	0.000
30	A	27	PRO	0	0.018	-0.036	22.677	0.117	0.117	0.000	0.000	0.000	0.000
31	A	28	GLU	-1	-0.932	-0.961	25.235	-10.330	-10.330	0.000	0.000	0.000	0.000
32	A	29	GLU	-1	-0.892	-0.951	29.050	-9.549	-9.549	0.000	0.000	0.000	0.000
33	A	30	LEU	0	-0.105	-0.031	22.990	-0.058	-0.058	0.000	0.000	0.000	0.000
34	A	31	MET	0	-0.041	-0.016	25.820	-0.276	-0.276	0.000	0.000	0.000	0.000
35	A	32	ALA	0	0.013	0.010	27.714	0.161	0.161	0.000	0.000	0.000	0.000
36	A	33	ALA	0	0.012	0.017	29.562	0.292	0.292	0.000	0.000	0.000	0.000
37	A	34	LEU	0	-0.067	-0.003	25.573	-0.042	-0.042	0.000	0.000	0.000	0.000
38	A	35	PRO	0	-0.011	-0.009	29.017	0.299	0.299	0.000	0.000	0.000	0.000
39	A	36	ASN	0	-0.102	-0.051	30.777	0.117	0.117	0.000	0.000	0.000	0.000
40	A	37	GLY	0	0.035	0.016	32.567	0.329	0.329	0.000	0.000	0.000	0.000
41	A	38	PRO	0	-0.071	-0.019	32.399	-0.131	-0.131	0.000	0.000	0.000	0.000
42	A	39	ASP	-1	-0.835	-0.936	27.191	-11.157	-11.157	0.000	0.000	0.000	0.000
43	A	40	THR	0	0.022	-0.001	26.106	-0.083	-0.083	0.000	0.000	0.000	0.000
44	A	41	THR	0	-0.027	-0.018	24.010	-0.420	-0.420	0.000	0.000	0.000	0.000
45	A	42	CYS	0	-0.024	0.017	21.281	0.513	0.513	0.000	0.000	0.000	0.000
46	A	43	LYS	1	0.850	0.912	21.098	11.459	11.459	0.000	0.000	0.000	0.000
47	A	44	SER	0	-0.064	-0.046	20.769	0.416	0.416	0.000	0.000	0.000	0.000
48	A	45	GLY	0	-0.043	-0.004	21.338	-0.612	-0.612	0.000	0.000	0.000	0.000
49	A	46	ASP	-1	-0.966	-0.991	20.197	-14.951	-14.951	0.000	0.000	0.000	0.000
50	A	47	VAL	0	0.025	0.022	16.190	0.009	0.009	0.000	0.000	0.000	0.000
51	A	48	GLU	-1	-0.807	-0.908	19.564	-12.193	-12.193	0.000	0.000	0.000	0.000
52	A	49	LEU	0	-0.003	0.003	15.384	-0.754	-0.754	0.000	0.000	0.000	0.000
53	A	50	LYS	1	0.825	0.917	19.466	12.723	12.723	0.000	0.000	0.000	0.000
54	A	51	ALA	0	0.050	0.019	20.854	-0.564	-0.564	0.000	0.000	0.000	0.000
55	A	52	SER	0	0.022	0.027	22.706	-0.162	-0.162	0.000	0.000	0.000	0.000
56	A	53	ASP	-1	-0.842	-0.950	21.072	-13.710	-13.710	0.000	0.000	0.000	0.000
57	A	54	ALA	0	-0.044	-0.017	16.877	-0.700	-0.700	0.000	0.000	0.000	0.000
58	A	55	GLY	0	0.011	-0.009	17.889	-0.772	-0.772	0.000	0.000	0.000	0.000
59	A	56	GLN	0	-0.004	0.007	18.400	0.754	0.754	0.000	0.000	0.000	0.000
60	A	57	VAL	0	-0.102	-0.048	15.432	0.021	0.021	0.000	0.000	0.000	0.000
61	A	58	LEU	0	-0.085	-0.024	17.413	-0.712	-0.712	0.000	0.000	0.000	0.000
62	A	59	THR	0	-0.038	-0.047	20.009	0.868	0.868	0.000	0.000	0.000	0.000
63	A	60	ALA	0	0.029	0.000	22.636	0.169	0.169	0.000	0.000	0.000	0.000
64	A	61	ASP	-1	-0.917	-0.963	23.009	-12.393	-12.393	0.000	0.000	0.000	0.000
65	A	62	ASP	-1	-0.901	-0.924	19.057	-16.386	-16.386	0.000	0.000	0.000	0.000
66	A	63	PHE	0	0.005	-0.003	22.403	0.061	0.061	0.000	0.000	0.000	0.000
67	A	64	PRO	0	-0.058	-0.020	25.367	0.121	0.121	0.000	0.000	0.000	0.000
68	A	65	PHE	0	0.014	0.004	18.084	-0.498	-0.498	0.000	0.000	0.000	0.000
69	A	66	LYS	1	0.896	0.949	17.948	17.112	17.112	0.000	0.000	0.000	0.000
70	A	67	SER	0	0.027	-0.005	21.439	-0.266	-0.266	0.000	0.000	0.000	0.000
71	A	68	ALA	0	0.035	0.004	21.935	-0.515	-0.515	0.000	0.000	0.000	0.000
72	A	69	GLU	-1	-0.967	-0.977	19.458	-15.031	-15.031	0.000	0.000	0.000	0.000
73	A	70	GLU	-1	-0.822	-0.922	16.757	-18.313	-18.313	0.000	0.000	0.000	0.000
74	A	71	VAL	0	0.023	0.037	16.407	-1.325	-1.325	0.000	0.000	0.000	0.000
75	A	72	ALA	0	0.027	0.014	17.392	-0.671	-0.671	0.000	0.000	0.000	0.000
76	A	73	ASP	-1	-0.868	-0.950	13.198	-22.504	-22.504	0.000	0.000	0.000	0.000
77	A	74	THR	0	-0.066	-0.043	12.573	-2.556	-2.556	0.000	0.000	0.000	0.000
78	A	75	ILE	0	-0.003	-0.004	13.447	-1.072	-1.072	0.000	0.000	0.000	0.000
79	A	76	VAL	0	-0.025	-0.006	11.848	-0.557	-0.557	0.000	0.000	0.000	0.000
80	A	77	ASN	0	-0.027	-0.021	8.990	-2.064	-2.064	0.000	0.000	0.000	0.000
81	A	78	LYS	1	0.896	0.954	9.202	19.167	19.167	0.000	0.000	0.000	0.000
82	A	79	ALA	0	0.006	0.018	11.713	0.430	0.430	0.000	0.000	0.000	0.000
83	A	80	GLY	0	-0.020	-0.004	9.589	0.845	0.845	0.000	0.000	0.000	0.000
84	A	81	LEU	-1	-0.823	-0.914	8.827	-35.715	-35.715	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-3:GLY)