FMO DATABASE

FMODB ID: 4YRYN

Calculation Name: 1H0Z-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1H0Z

Chain ID: A

ChEMBL ID:

UniProt ID: Q9NQ38

Base Structure: SolutionNMR

Registration Date: 2025-10-05

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	66
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-360922.016166
FMO2-HF: Nuclear repulsion	332889.51206
FMO2-HF: Total energy	-28032.504106
FMO2-MP2: Total energy	-28110.406102

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:GLU)

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

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.
2.08	4.159	-0.022	-1.057	-1	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.059 / q_NPA : -0.040

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].
3	A	3	GLY	0	0.043	0.036	3.862	0.947	3.026	-0.022	-1.057	-1.000
4	A	4	LYS	1	0.946	0.961	5.913	2.523	2.523	0.000	0.000	0.000
5	A	5	ALA	0	0.037	0.023	5.705	-0.387	-0.387	0.000	0.000	0.000
6	A	6	THR	0	-0.024	-0.012	6.610	0.064	0.064	0.000	0.000	0.000
7	A	7	SER	0	0.079	0.051	10.032	0.386	0.386	0.000	0.000	0.000
8	A	8	TYR	0	0.072	0.026	10.618	-0.060	-0.060	0.000	0.000	0.000
9	A	9	ALA	0	0.013	0.010	14.965	-0.074	-0.074	0.000	0.000	0.000
10	A	10	GLU	-1	-0.973	-0.984	14.846	-0.640	-0.640	0.000	0.000	0.000
11	A	11	LEU	0	0.005	-0.015	11.598	-0.047	-0.047	0.000	0.000	0.000
12	A	12	CYS	0	0.013	-0.008	15.109	0.018	0.018	0.000	0.000	0.000
13	A	13	ASN	0	0.006	0.013	18.165	0.141	0.141	0.000	0.000	0.000
14	A	14	GLU	-1	-0.945	-0.965	19.691	-0.991	-0.991	0.000	0.000	0.000
15	A	15	TYR	0	0.058	-0.002	18.262	0.097	0.097	0.000	0.000	0.000
16	A	16	ARG	1	0.830	0.902	21.040	0.369	0.369	0.000	0.000	0.000
17	A	17	LYS	1	0.905	0.959	24.925	0.643	0.643	0.000	0.000	0.000
18	A	18	LEU	0	-0.025	-0.009	25.065	0.016	0.016	0.000	0.000	0.000
19	A	19	VAL	0	-0.037	-0.008	25.145	0.031	0.031	0.000	0.000	0.000
20	A	20	ARG	1	0.901	0.961	28.210	0.277	0.277	0.000	0.000	0.000
21	A	21	ASN	0	-0.034	-0.023	31.272	-0.014	-0.014	0.000	0.000	0.000
22	A	22	GLY	0	0.076	0.042	28.488	0.027	0.027	0.000	0.000	0.000
23	A	23	LYS	1	0.954	0.985	27.994	0.163	0.163	0.000	0.000	0.000
24	A	24	LEU	0	-0.010	0.012	22.756	-0.019	-0.019	0.000	0.000	0.000
25	A	25	ALA	0	-0.008	-0.017	27.133	0.028	0.028	0.000	0.000	0.000
26	A	26	CYS	0	-0.047	-0.018	18.033	0.015	0.015	0.000	0.000	0.000
27	A	27	THR	0	0.042	0.032	25.617	0.055	0.055	0.000	0.000	0.000
28	A	28	ARG	1	0.958	0.966	25.705	0.450	0.450	0.000	0.000	0.000
29	A	29	GLU	-1	-0.880	-0.945	21.259	-0.896	-0.896	0.000	0.000	0.000
30	A	30	ASN	0	-0.090	-0.052	22.370	0.088	0.088	0.000	0.000	0.000
31	A	31	ASP	-1	-0.877	-0.932	15.801	-1.798	-1.798	0.000	0.000	0.000
32	A	32	PRO	0	-0.036	-0.004	17.894	0.048	0.048	0.000	0.000	0.000
33	A	33	ILE	0	0.016	0.021	13.014	-0.125	-0.125	0.000	0.000	0.000
34	A	34	GLN	0	0.011	-0.014	10.365	0.279	0.279	0.000	0.000	0.000
35	A	35	GLY	0	0.022	-0.010	12.735	-0.238	-0.238	0.000	0.000	0.000
36	A	36	PRO	0	-0.008	0.001	12.026	0.203	0.203	0.000	0.000	0.000
37	A	37	ASP	-1	-0.805	-0.898	13.062	0.411	0.411	0.000	0.000	0.000
38	A	38	GLY	0	0.002	0.006	12.688	0.083	0.083	0.000	0.000	0.000
39	A	39	LYS	1	0.900	0.966	13.760	-0.209	-0.209	0.000	0.000	0.000
40	A	40	VAL	0	0.006	-0.007	15.471	-0.127	-0.127	0.000	0.000	0.000
41	A	41	HIS	1	0.773	0.885	15.932	0.338	0.338	0.000	0.000	0.000
42	A	42	GLY	0	0.009	0.001	18.978	-0.089	-0.089	0.000	0.000	0.000
43	A	43	ASN	0	0.039	0.027	19.783	-0.024	-0.024	0.000	0.000	0.000
44	A	44	THR	0	0.083	0.019	15.866	0.061	0.061	0.000	0.000	0.000
45	A	46	SER	0	0.011	0.017	21.130	0.073	0.073	0.000	0.000	0.000
46	A	47	MET	0	-0.069	-0.025	13.942	0.178	0.178	0.000	0.000	0.000
47	A	49	GLU	-1	-0.918	-0.961	19.567	-0.256	-0.256	0.000	0.000	0.000
48	A	50	VAL	0	-0.009	-0.003	18.748	0.053	0.053	0.000	0.000	0.000
49	A	51	PHE	0	-0.021	0.002	18.357	0.073	0.073	0.000	0.000	0.000
50	A	52	PHE	0	-0.008	-0.028	20.447	0.025	0.025	0.000	0.000	0.000
51	A	53	GLN	0	0.027	0.018	23.757	0.012	0.012	0.000	0.000	0.000
52	A	54	ALA	0	-0.005	-0.005	21.903	0.032	0.032	0.000	0.000	0.000
53	A	55	GLU	-1	-0.840	-0.925	21.928	-0.122	-0.122	0.000	0.000	0.000
54	A	56	GLU	-1	-0.976	-0.989	25.162	-0.031	-0.031	0.000	0.000	0.000
55	A	57	GLU	-1	-0.889	-0.938	27.126	0.163	0.163	0.000	0.000	0.000
56	A	58	GLU	-1	-0.944	-0.972	26.334	0.243	0.243	0.000	0.000	0.000
57	A	59	LYS	1	0.887	0.944	28.667	0.048	0.048	0.000	0.000	0.000
58	A	60	LYS	1	0.848	0.935	29.676	-0.205	-0.205	0.000	0.000	0.000
59	A	61	LYS	1	0.889	0.948	32.187	-0.186	-0.186	0.000	0.000	0.000
60	A	62	LYS	1	0.952	0.978	35.645	-0.053	-0.053	0.000	0.000	0.000
61	A	63	GLU	-1	-0.926	-0.965	37.833	-0.004	-0.004	0.000	0.000	0.000
62	A	64	GLY	0	0.031	0.016	40.118	0.003	0.003	0.000	0.000	0.000
63	A	65	GLU	-1	-0.876	-0.920	43.045	0.059	0.059	0.000	0.000	0.000
64	A	66	SER	0	-0.047	-0.052	43.947	-0.004	-0.004	0.000	0.000	0.000
65	A	67	ARG	1	0.803	0.890	46.203	-0.060	-0.060	0.000	0.000	0.000
66	A	68	ASN	-1	-0.903	-0.919	48.516	0.016	0.016	0.000	0.000	0.000

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