FMO DATABASE

FMODB ID: ZZL2N

Calculation Name: 2I0A-B-Xray547

Preferred Name:

Target Type:

Ligand Name: (5s)-3-(4-acetylphenyl)-n-[(1s,2r)-1-benzyl-2-hydroxy-3-{isobutyl[(4-methoxyphenyl)sulfonyl]amino}propyl]-2-oxo-1,3-oxazolidine-5-carboxamide | phosphate ion | glycerol

Ligand 3-letter code: MUI | PO4 | GOL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2I0A

Chain ID: B

ChEMBL ID:

UniProt ID: O38723

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	99
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-688172.593846
FMO2-HF: Nuclear repulsion	650390.840143
FMO2-HF: Total energy	-37781.753703
FMO2-MP2: Total energy	-37891.516464

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:PRO)

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

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.
-9.487	-6.651	0.05	-1.214	-1.671	-0.006

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.874 / q_NPA : 0.916

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	3	ILE	0	0.008	0.002	3.422	0.100	1.992	0.025	-0.771	-1.146	-0.002
67	A	67	CYS	0	0.008	0.006	4.154	-2.073	-1.945	-0.001	-0.012	-0.115	0.000
69	A	69	HIS	0	-0.083	-0.041	3.369	-5.049	-4.233	0.026	-0.431	-0.410	-0.004
4	A	4	THR	0	0.019	0.009	5.429	2.691	2.691	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.023	-0.003	9.105	0.096	0.096	0.000	0.000	0.000	0.000
6	A	6	TRP	0	0.012	0.018	12.188	1.805	1.805	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.948	0.981	10.671	24.731	24.731	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.998	0.993	12.816	14.832	14.832	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.036	0.031	9.547	-0.356	-0.356	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.051	-0.031	10.515	-0.196	-0.196	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.014	-0.011	6.085	-2.474	-2.474	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.004	-0.014	9.084	1.282	1.282	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.050	-0.023	9.541	-2.193	-2.193	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.936	0.963	12.175	19.313	19.313	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.050	0.016	14.898	-0.245	-0.245	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.013	0.003	18.095	0.547	0.547	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.028	-0.010	19.918	0.594	0.594	0.000	0.000	0.000	0.000
18	A	18	GLN	0	0.016	0.006	20.031	-0.037	-0.037	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.005	-0.006	13.934	-0.749	-0.749	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.829	0.912	15.216	15.074	15.074	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.803	-0.874	11.972	-23.650	-23.650	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.030	-0.024	12.522	1.511	1.511	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.012	-0.009	11.795	-1.690	-1.690	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.011	-0.007	6.228	-0.105	-0.105	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.867	-0.943	10.482	-18.253	-18.253	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.000	-0.019	11.807	0.488	0.488	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.002	0.005	14.393	0.766	0.766	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.013	0.015	16.931	0.986	0.986	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.831	-0.895	17.156	-15.542	-15.542	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.853	-0.934	18.318	-14.134	-14.134	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.024	-0.021	15.966	-0.643	-0.643	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.025	-0.010	17.915	0.972	0.972	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.021	-0.014	17.255	-0.803	-0.803	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.735	-0.861	20.768	-13.374	-13.374	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.844	-0.897	23.076	-10.877	-10.877	0.000	0.000	0.000	0.000
36	A	36	MET	0	0.014	0.004	21.535	-0.306	-0.306	0.000	0.000	0.000	0.000
37	A	37	ASN	0	0.005	0.001	26.002	-0.028	-0.028	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.009	0.011	22.629	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.019	0.014	26.378	0.378	0.378	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.012	0.003	28.123	-0.306	-0.306	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.930	0.964	27.467	11.181	11.181	0.000	0.000	0.000	0.000
42	A	42	TRP	0	0.000	-0.003	28.904	-0.390	-0.390	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.826	0.916	27.727	11.322	11.322	0.000	0.000	0.000	0.000
44	A	44	PRO	0	-0.012	0.001	30.383	-0.324	-0.324	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.898	0.949	25.207	12.058	12.058	0.000	0.000	0.000	0.000
46	A	46	MET	0	-0.019	0.004	30.502	0.049	0.049	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.014	0.001	23.976	-0.152	-0.152	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.036	0.008	27.058	0.316	0.316	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.016	0.013	25.917	-0.477	-0.477	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.006	0.002	24.869	0.484	0.484	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.005	0.009	27.953	-0.114	-0.114	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.011	0.008	30.317	0.363	0.363	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.001	-0.017	29.754	-0.381	-0.381	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.003	0.010	25.618	0.246	0.246	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.978	0.975	29.753	8.775	8.775	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.020	-0.010	25.697	-0.109	-0.109	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.782	0.856	27.897	10.995	10.995	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.003	-0.011	25.274	-0.250	-0.250	0.000	0.000	0.000	0.000
59	A	59	TYR	0	0.027	0.017	24.367	0.465	0.465	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.764	-0.898	23.668	-12.080	-12.080	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.029	-0.020	21.280	0.247	0.247	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.045	0.032	19.927	0.231	0.231	0.000	0.000	0.000	0.000
63	A	63	PRO	0	-0.023	-0.007	17.773	-0.708	-0.708	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.018	-0.016	13.824	0.539	0.539	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.910	-0.937	10.692	-23.288	-23.288	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.065	0.022	7.684	1.055	1.055	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.024	0.024	5.913	-3.851	-3.851	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.873	0.922	7.880	23.688	23.688	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.049	0.033	11.477	-0.711	-0.711	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.037	-0.025	13.386	1.060	1.060	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.035	0.028	17.193	-0.092	-0.092	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.076	-0.040	19.508	0.362	0.362	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.010	0.003	18.571	-0.777	-0.777	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.034	-0.013	21.173	0.853	0.853	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.012	0.008	22.876	-0.382	-0.382	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.051	0.018	24.930	0.561	0.561	0.000	0.000	0.000	0.000
79	A	79	PRO	0	-0.020	0.004	25.936	-0.350	-0.350	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.001	-0.011	21.612	0.264	0.264	0.000	0.000	0.000	0.000
81	A	81	PRO	0	-0.030	-0.016	23.490	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	82	VAL	0	-0.014	-0.013	18.475	-0.299	-0.299	0.000	0.000	0.000	0.000
83	A	83	ASN	0	-0.029	-0.004	16.494	0.688	0.688	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.000	-0.002	15.550	-0.914	-0.914	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.009	0.000	10.762	0.747	0.747	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.099	0.050	13.061	-0.885	-0.885	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.876	0.903	13.995	15.267	15.267	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.008	0.005	14.686	-1.347	-1.347	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.025	-0.010	13.107	0.244	0.244	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.009	-0.006	8.858	-2.045	-2.045	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.020	-0.016	9.506	-2.450	-2.450	0.000	0.000	0.000	0.000
92	A	92	GLN	0	-0.029	-0.011	11.505	-0.788	-0.788	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.044	-0.021	6.379	-0.233	-0.233	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.005	0.012	6.073	-5.692	-5.692	0.000	0.000	0.000	0.000
95	A	95	CYS	0	-0.085	-0.032	6.224	-4.660	-4.660	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.004	-0.012	7.098	3.687	3.687	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.035	-0.014	8.547	-1.853	-1.853	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.046	-0.033	8.628	-2.033	-2.033	0.000	0.000	0.000	0.000
99	A	99	PHE	-1	-0.897	-0.925	11.377	-20.676	-20.676	0.000	0.000	0.000	0.000

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