FMO DATABASE

FMODB ID: 9RY62

Calculation Name: 1OEY-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1OEY

Chain ID: A

ChEMBL ID:

UniProt ID: P19878

Base Structure: X-ray

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	82
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-581344.868341
FMO2-HF: Nuclear repulsion	546683.762598
FMO2-HF: Total energy	-34661.105743
FMO2-MP2: Total energy	-34758.95062

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:347:GLY)

Summations of interaction energy for fragment #1(A:347: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.
44.301	45.229	0.003	-0.41	-0.522	-0.001

Interaction energy analysis for fragmet #1(A:347:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.869 / q_NPA : 0.921

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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	349	HIS	0	0.059	0.026	3.816	-6.124	-5.196	0.003	-0.410	-0.522	-0.001
4	A	350	MET	0	-0.021	0.012	6.432	5.004	5.004	0.000	0.000	0.000	0.000
5	A	351	ALA	0	-0.003	-0.007	7.326	-2.871	-2.871	0.000	0.000	0.000	0.000
6	A	352	TYR	0	0.033	0.012	7.024	0.102	0.102	0.000	0.000	0.000	0.000
7	A	353	THR	0	-0.043	-0.027	10.726	1.002	1.002	0.000	0.000	0.000	0.000
8	A	354	LEU	0	0.030	0.015	14.064	-0.430	-0.430	0.000	0.000	0.000	0.000
9	A	355	LYS	1	0.905	0.957	16.166	14.277	14.277	0.000	0.000	0.000	0.000
10	A	356	VAL	0	0.026	0.008	19.815	-0.124	-0.124	0.000	0.000	0.000	0.000
11	A	357	HIS	0	-0.041	-0.032	22.624	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	358	TYR	0	0.061	0.034	26.229	0.035	0.035	0.000	0.000	0.000	0.000
13	A	359	LYS	1	0.972	0.993	28.638	9.067	9.067	0.000	0.000	0.000	0.000
14	A	360	TYR	0	0.010	0.015	27.405	0.075	0.075	0.000	0.000	0.000	0.000
15	A	361	THR	0	-0.008	-0.004	24.646	-0.314	-0.314	0.000	0.000	0.000	0.000
16	A	362	VAL	0	0.005	0.011	22.242	0.050	0.050	0.000	0.000	0.000	0.000
17	A	363	VAL	0	0.013	-0.008	18.191	-0.363	-0.363	0.000	0.000	0.000	0.000
18	A	364	MET	0	-0.047	-0.001	16.294	0.487	0.487	0.000	0.000	0.000	0.000
19	A	365	LYS	1	0.989	0.983	12.456	19.185	19.185	0.000	0.000	0.000	0.000
20	A	366	THR	0	0.010	-0.002	10.786	1.296	1.296	0.000	0.000	0.000	0.000
21	A	367	GLN	0	0.000	0.005	6.913	0.168	0.168	0.000	0.000	0.000	0.000
22	A	368	PRO	0	-0.019	0.002	5.599	2.748	2.748	0.000	0.000	0.000	0.000
23	A	369	GLY	0	0.017	-0.002	7.154	-3.121	-3.121	0.000	0.000	0.000	0.000
24	A	370	LEU	0	-0.053	-0.007	9.466	0.615	0.615	0.000	0.000	0.000	0.000
25	A	371	PRO	0	0.061	0.026	11.571	1.070	1.070	0.000	0.000	0.000	0.000
26	A	372	TYR	0	0.071	0.031	14.742	0.156	0.156	0.000	0.000	0.000	0.000
27	A	373	SER	0	0.017	0.009	18.095	0.590	0.590	0.000	0.000	0.000	0.000
28	A	374	GLN	0	0.038	0.014	14.336	0.371	0.371	0.000	0.000	0.000	0.000
29	A	375	VAL	0	0.005	0.006	14.700	0.186	0.186	0.000	0.000	0.000	0.000
30	A	376	ARG	1	0.950	0.974	16.945	13.202	13.202	0.000	0.000	0.000	0.000
31	A	377	ASP	-1	-0.809	-0.881	19.129	-14.094	-14.094	0.000	0.000	0.000	0.000
32	A	378	MET	0	-0.021	-0.010	13.339	0.290	0.290	0.000	0.000	0.000	0.000
33	A	379	VAL	0	-0.001	-0.009	19.013	0.424	0.424	0.000	0.000	0.000	0.000
34	A	380	SER	0	-0.064	-0.035	21.307	0.484	0.484	0.000	0.000	0.000	0.000
35	A	381	LYS	1	0.848	0.887	20.943	14.533	14.533	0.000	0.000	0.000	0.000
36	A	382	LYS	1	0.883	0.951	21.184	14.032	14.032	0.000	0.000	0.000	0.000
37	A	383	LEU	0	-0.035	-0.026	23.293	0.242	0.242	0.000	0.000	0.000	0.000
38	A	384	GLU	-1	-0.937	-0.950	26.478	-9.799	-9.799	0.000	0.000	0.000	0.000
39	A	385	LEU	0	-0.013	0.013	27.399	0.415	0.415	0.000	0.000	0.000	0.000
40	A	386	ARG	1	0.909	0.950	27.643	8.903	8.903	0.000	0.000	0.000	0.000
41	A	387	LEU	0	0.065	0.040	23.191	-0.098	-0.098	0.000	0.000	0.000	0.000
42	A	388	GLU	-1	-0.827	-0.914	27.108	-10.307	-10.307	0.000	0.000	0.000	0.000
43	A	389	HIS	0	-0.096	-0.066	29.795	0.456	0.456	0.000	0.000	0.000	0.000
44	A	390	THR	0	0.005	0.010	23.986	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	391	LYS	1	0.928	0.976	25.993	9.329	9.329	0.000	0.000	0.000	0.000
46	A	392	LEU	0	0.028	0.009	21.196	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	393	SER	0	0.001	0.000	24.573	0.266	0.266	0.000	0.000	0.000	0.000
48	A	394	TYR	0	-0.055	-0.057	20.787	-0.333	-0.333	0.000	0.000	0.000	0.000
49	A	395	ARG	1	0.913	0.971	22.672	12.072	12.072	0.000	0.000	0.000	0.000
50	A	396	PRO	0	0.030	0.017	22.258	-0.669	-0.669	0.000	0.000	0.000	0.000
51	A	397	ARG	1	0.907	0.948	19.967	14.273	14.273	0.000	0.000	0.000	0.000
52	A	398	ASP	-1	-0.910	-0.959	23.426	-11.776	-11.776	0.000	0.000	0.000	0.000
53	A	399	SER	0	-0.006	0.020	26.302	0.596	0.596	0.000	0.000	0.000	0.000
54	A	400	ASN	0	-0.020	-0.017	28.017	-0.395	-0.395	0.000	0.000	0.000	0.000
55	A	401	GLU	-1	-0.868	-0.944	29.963	-9.511	-9.511	0.000	0.000	0.000	0.000
56	A	402	LEU	0	-0.055	-0.025	25.839	-0.489	-0.489	0.000	0.000	0.000	0.000
57	A	403	VAL	0	0.022	0.010	24.662	0.390	0.390	0.000	0.000	0.000	0.000
58	A	404	PRO	0	0.040	0.019	25.062	-0.454	-0.454	0.000	0.000	0.000	0.000
59	A	405	LEU	0	-0.026	-0.015	19.087	-0.477	-0.477	0.000	0.000	0.000	0.000
60	A	406	SER	0	0.001	-0.009	21.599	0.528	0.528	0.000	0.000	0.000	0.000
61	A	407	GLU	-1	-0.934	-0.994	19.498	-14.558	-14.558	0.000	0.000	0.000	0.000
62	A	408	ASP	-1	-0.899	-0.931	18.909	-13.864	-13.864	0.000	0.000	0.000	0.000
63	A	409	SER	0	-0.034	-0.020	19.832	-0.607	-0.607	0.000	0.000	0.000	0.000
64	A	410	MET	0	-0.018	0.004	15.162	-0.136	-0.136	0.000	0.000	0.000	0.000
65	A	411	LYS	1	0.941	0.950	12.309	20.500	20.500	0.000	0.000	0.000	0.000
66	A	412	ASP	-1	-0.817	-0.871	15.215	-15.356	-15.356	0.000	0.000	0.000	0.000
67	A	413	ALA	0	0.019	0.005	17.431	-0.215	-0.215	0.000	0.000	0.000	0.000
68	A	414	TRP	0	-0.049	-0.047	11.874	-1.215	-1.215	0.000	0.000	0.000	0.000
69	A	415	GLY	0	-0.004	0.008	13.406	-1.149	-1.149	0.000	0.000	0.000	0.000
70	A	416	GLN	0	-0.035	-0.015	15.283	0.850	0.850	0.000	0.000	0.000	0.000
71	A	417	VAL	0	-0.067	-0.019	12.207	0.307	0.307	0.000	0.000	0.000	0.000
72	A	418	LYS	1	0.979	0.983	15.293	13.936	13.936	0.000	0.000	0.000	0.000
73	A	419	ASN	0	-0.023	-0.020	16.172	-0.510	-0.510	0.000	0.000	0.000	0.000
74	A	420	TYR	0	0.029	0.013	10.563	-0.437	-0.437	0.000	0.000	0.000	0.000
75	A	421	CYS	0	-0.050	-0.015	13.011	-0.412	-0.412	0.000	0.000	0.000	0.000
76	A	422	LEU	0	0.049	0.035	14.623	0.254	0.254	0.000	0.000	0.000	0.000
77	A	423	THR	0	-0.042	-0.033	16.245	0.491	0.491	0.000	0.000	0.000	0.000
78	A	424	LEU	0	-0.007	0.003	18.572	0.011	0.011	0.000	0.000	0.000	0.000
79	A	425	TRP	0	0.009	-0.003	21.848	0.088	0.088	0.000	0.000	0.000	0.000
80	A	426	CYS	0	-0.058	-0.032	25.155	-0.312	-0.312	0.000	0.000	0.000	0.000
81	A	427	GLU	-1	-0.901	-0.953	26.936	-9.317	-9.317	0.000	0.000	0.000	0.000
82	A	428	ASN	-1	-0.922	-0.963	30.558	-9.197	-9.197	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:347:GLY)