FMO DATABASE

FMODB ID: G4Y51

Calculation Name: 4OWF-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4OWF

Chain ID: A

ChEMBL ID:

UniProt ID: O88522

Base Structure: X-ray

Registration Date: 2025-10-12

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	83
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-397990.578687
FMO2-HF: Nuclear repulsion	363622.415056
FMO2-HF: Total energy	-34368.163631
FMO2-MP2: Total energy	-34469.765997

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:252:GLN)

Summations of interaction energy for fragment #1(A:252:GLN)

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.
-142.673	-137.699	17.677	-12.87	-9.781	-0.143

Interaction energy analysis for fragmet #1(A:252:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.799 / q_NPA : 0.881

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	254	GLU	-1	-0.874	-0.926	3.492	-29.456	-27.193	-0.003	-0.924	-1.336	-0.001
4	A	255	ASP	-1	-0.738	-0.861	1.782	-133.042	-131.214	17.627	-11.670	-7.785	-0.141
5	A	256	LEU	0	0.003	0.003	3.085	9.667	10.550	0.053	-0.276	-0.660	-0.001
6	A	257	ARG	1	0.864	0.927	6.033	42.184	42.184	0.000	0.000	0.000	0.000
7	A	258	GLN	0	0.020	0.016	7.046	1.613	1.613	0.000	0.000	0.000	0.000
8	A	259	GLN	0	-0.016	-0.024	6.624	-0.605	-0.605	0.000	0.000	0.000	0.000
9	A	260	LEU	0	-0.017	-0.003	9.778	2.606	2.606	0.000	0.000	0.000	0.000
10	A	261	GLN	0	-0.019	-0.013	12.027	1.372	1.372	0.000	0.000	0.000	0.000
11	A	262	GLN	0	-0.039	-0.031	12.611	1.948	1.948	0.000	0.000	0.000	0.000
12	A	263	ALA	0	-0.040	-0.019	13.966	1.426	1.426	0.000	0.000	0.000	0.000
13	A	264	GLU	-1	-0.946	-0.968	15.686	-15.939	-15.939	0.000	0.000	0.000	0.000
14	A	265	GLU	-1	-0.810	-0.898	17.251	-17.613	-17.613	0.000	0.000	0.000	0.000
15	A	266	ALA	0	-0.031	-0.012	18.268	0.996	0.996	0.000	0.000	0.000	0.000
16	A	267	LEU	0	-0.046	-0.031	19.190	0.968	0.968	0.000	0.000	0.000	0.000
17	A	268	VAL	0	0.018	0.017	21.767	0.771	0.771	0.000	0.000	0.000	0.000
18	A	269	ALA	0	0.040	0.020	22.966	0.629	0.629	0.000	0.000	0.000	0.000
19	A	270	LYS	1	0.861	0.929	22.944	13.827	13.827	0.000	0.000	0.000	0.000
20	A	271	GLN	0	-0.035	-0.013	25.751	0.284	0.284	0.000	0.000	0.000	0.000
21	A	272	GLU	-1	-0.860	-0.937	27.767	-11.245	-11.245	0.000	0.000	0.000	0.000
22	A	273	LEU	0	-0.062	-0.025	28.566	0.438	0.438	0.000	0.000	0.000	0.000
23	A	274	ILE	0	-0.034	-0.029	28.451	0.454	0.454	0.000	0.000	0.000	0.000
24	A	275	ASP	-1	-0.858	-0.934	31.790	-9.729	-9.729	0.000	0.000	0.000	0.000
25	A	276	LYS	1	0.866	0.934	33.361	9.649	9.649	0.000	0.000	0.000	0.000
26	A	277	LEU	0	-0.022	-0.014	32.739	0.295	0.295	0.000	0.000	0.000	0.000
27	A	278	LYS	1	0.884	0.956	34.330	9.524	9.524	0.000	0.000	0.000	0.000
28	A	279	GLU	-1	-0.863	-0.926	38.173	-8.019	-8.019	0.000	0.000	0.000	0.000
29	A	280	GLU	-1	-0.878	-0.944	37.477	-8.550	-8.550	0.000	0.000	0.000	0.000
30	A	281	ALA	0	0.001	-0.011	40.166	0.242	0.242	0.000	0.000	0.000	0.000
31	A	282	GLU	-1	-0.963	-0.967	41.942	-7.440	-7.440	0.000	0.000	0.000	0.000
32	A	283	GLN	0	-0.014	-0.003	42.957	0.205	0.205	0.000	0.000	0.000	0.000
33	A	284	HIS	0	0.026	0.001	42.189	0.320	0.320	0.000	0.000	0.000	0.000
34	A	285	LYS	1	0.867	0.931	42.973	7.555	7.555	0.000	0.000	0.000	0.000
35	A	286	ILE	0	0.042	0.027	48.197	0.156	0.156	0.000	0.000	0.000	0.000
36	A	287	VAL	0	0.009	0.011	49.548	0.159	0.159	0.000	0.000	0.000	0.000
37	A	288	MET	0	-0.034	-0.012	47.867	0.095	0.095	0.000	0.000	0.000	0.000
38	A	289	GLU	-1	-0.929	-0.966	51.645	-6.185	-6.185	0.000	0.000	0.000	0.000
39	A	290	THR	0	-0.054	-0.035	54.153	0.169	0.169	0.000	0.000	0.000	0.000
40	A	291	VAL	0	0.001	0.006	53.783	0.138	0.138	0.000	0.000	0.000	0.000
41	A	292	PRO	0	-0.017	-0.016	56.124	0.115	0.115	0.000	0.000	0.000	0.000
42	A	293	VAL	0	0.018	0.014	59.355	0.117	0.117	0.000	0.000	0.000	0.000
43	A	294	LEU	0	0.010	0.004	57.502	0.110	0.110	0.000	0.000	0.000	0.000
44	A	295	LYS	1	0.830	0.909	60.266	5.272	5.272	0.000	0.000	0.000	0.000
45	A	296	ALA	0	0.030	0.015	62.161	0.088	0.088	0.000	0.000	0.000	0.000
46	A	297	GLN	0	-0.008	-0.001	64.679	0.065	0.065	0.000	0.000	0.000	0.000
47	A	298	ALA	0	-0.001	0.001	64.420	0.084	0.084	0.000	0.000	0.000	0.000
48	A	299	ASP	-1	-0.866	-0.936	65.422	-4.979	-4.979	0.000	0.000	0.000	0.000
49	A	300	ILE	0	-0.005	-0.001	67.885	0.082	0.082	0.000	0.000	0.000	0.000
50	A	301	TYR	0	0.046	0.021	68.403	0.051	0.051	0.000	0.000	0.000	0.000
51	A	302	LYS	1	0.866	0.942	68.812	4.721	4.721	0.000	0.000	0.000	0.000
52	A	303	ALA	0	-0.029	-0.017	71.594	0.065	0.065	0.000	0.000	0.000	0.000
53	A	304	ASP	-1	-0.854	-0.928	74.129	-4.308	-4.308	0.000	0.000	0.000	0.000
54	A	305	PHE	0	-0.025	-0.015	74.400	0.074	0.074	0.000	0.000	0.000	0.000
55	A	306	GLN	0	-0.010	-0.010	73.522	0.007	0.007	0.000	0.000	0.000	0.000
56	A	307	ALA	0	0.009	0.012	77.469	0.061	0.061	0.000	0.000	0.000	0.000
57	A	308	GLU	-1	-0.897	-0.951	79.601	-3.918	-3.918	0.000	0.000	0.000	0.000
58	A	309	ARG	1	0.819	0.915	78.888	4.165	4.165	0.000	0.000	0.000	0.000
59	A	310	HIS	0	0.028	0.008	81.544	0.085	0.085	0.000	0.000	0.000	0.000
60	A	311	ALA	0	0.027	0.014	83.500	0.060	0.060	0.000	0.000	0.000	0.000
61	A	312	ARG	1	0.954	0.979	83.763	3.926	3.926	0.000	0.000	0.000	0.000
62	A	313	GLU	-1	-0.915	-0.962	83.028	-3.933	-3.933	0.000	0.000	0.000	0.000
63	A	314	LYS	1	0.976	0.981	87.115	3.749	3.749	0.000	0.000	0.000	0.000
64	A	315	LEU	0	-0.034	-0.012	89.328	0.056	0.056	0.000	0.000	0.000	0.000
65	A	316	VAL	0	-0.040	-0.016	89.633	0.043	0.043	0.000	0.000	0.000	0.000
66	A	317	GLU	-1	-0.879	-0.934	90.141	-3.606	-3.606	0.000	0.000	0.000	0.000
67	A	318	LYS	1	0.919	0.958	93.506	3.470	3.470	0.000	0.000	0.000	0.000
68	A	319	LYS	1	0.947	0.972	94.882	3.496	3.496	0.000	0.000	0.000	0.000
69	A	320	GLU	-1	-0.937	-0.963	95.718	-3.394	-3.394	0.000	0.000	0.000	0.000
70	A	321	TYR	0	-0.016	-0.011	97.661	0.041	0.041	0.000	0.000	0.000	0.000
71	A	322	LEU	0	-0.028	-0.027	98.361	0.033	0.033	0.000	0.000	0.000	0.000
72	A	323	GLN	0	-0.059	-0.028	100.916	0.020	0.020	0.000	0.000	0.000	0.000
73	A	324	GLU	-1	-0.780	-0.880	102.395	-3.078	-3.078	0.000	0.000	0.000	0.000
74	A	325	GLN	0	-0.044	-0.028	102.268	0.007	0.007	0.000	0.000	0.000	0.000
75	A	326	LEU	0	-0.032	-0.007	105.393	0.036	0.036	0.000	0.000	0.000	0.000
76	A	327	GLU	-1	-0.877	-0.924	105.876	-3.069	-3.069	0.000	0.000	0.000	0.000
77	A	328	GLN	0	0.040	0.018	108.101	0.021	0.021	0.000	0.000	0.000	0.000
78	A	329	LEU	0	-0.044	-0.016	109.601	0.029	0.029	0.000	0.000	0.000	0.000
79	A	330	GLN	0	-0.003	-0.006	111.286	0.050	0.050	0.000	0.000	0.000	0.000
80	A	331	ARG	1	0.765	0.853	108.145	3.039	3.039	0.000	0.000	0.000	0.000
81	A	332	GLU	-1	-0.986	-0.980	114.037	-2.814	-2.814	0.000	0.000	0.000	0.000
82	A	333	PHE	0	-0.121	-0.054	115.764	0.019	0.019	0.000	0.000	0.000	0.000
83	A	334	ASN	-1	-0.974	-0.975	117.041	-2.698	-2.698	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:252:GLN)